/data/BL.sdf
http://github.com/rajarshi/cdkr · Unknown · 21724 lines · 20929 code · 795 blank · 0 comment · 0 complexity · bf979727543ef908d028d17ed2448f00 MD5 · raw file
- Mar_04
- MOE2005 2D
- 85 87 0 0 1 0 0 0 0 0999 V2000
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- M END
- > <ID>
- Mar_04
- > <Cathepsin L nM>
- 39000
- > <Cathepsin B nM>
- 1e+06
- > <FP:MACCS>
- 23 54 74 75 79 80 83 85 86 90 91 92 95 96 97 100 104 106 109 110 111 115 117 121 122 123 125 126 128 129 131 132 133 136 137 138 140 141 142 143 145 146 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Tri_06
- MOE2005 2D
- 43 43 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7490 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9490 -1.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 0.5980 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -4.8780 -1.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -2.1000 1.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -9.0000 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -11.7000 0.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2510 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -7.0480 3.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9970 5.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.9170 4.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.9160 5.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -7.4960 7.7980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4990 2.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
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- 35 36 1 0 0 0 0
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- 38 41 1 0 0 0 0
- 41 42 3 0 0 0 0
- M END
- > <ID>
- Tri_06
- > <Cathepsin L nM>
- 150000
- > <Cathepsin B nM>
- 150000
- > <FP:MACCS>
- 23 41 54 74 79 82 90 91 92 95 100 104 106 109 110 111 115 117 123 126 128 131 136 138 142 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Tri_08
- MOE2005 2D
- 46 46 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5910 1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7610 -1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9610 -1.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0220 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6310 -3.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4780 -2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0690 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2390 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7390 -1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5200 -2.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8630 -1.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1090 1.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7610 1.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1700 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2610 1.2280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 8.2480 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0480 -0.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2380 -1.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4480 -0.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7610 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5630 2.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1000 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0000 -0.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.9890 -1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2000 -0.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0100 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7380 -1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7040 -0.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1300 -2.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7720 -1.9920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8920 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7390 -1.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2740 2.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9810 3.4890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9370 2.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9940 4.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1740 4.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4140 6.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7020 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4090 6.5110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5790 3.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
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- 41 44 1 0 0 0 0
- 44 45 3 0 0 0 0
- M END
- > <ID>
- Tri_08
- > <Cathepsin L nM>
- 150000
- > <Cathepsin B nM>
- 150000
- > <FP:MACCS>
- 23 41 54 66 74 79 82 90 91 92 95 100 104 106 108 109 110 111 112 115 117 123 126 128 131 136 138 141 142 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Tri_09
- MOE2005 2D
- 43 43 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5980 -1.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7520 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9520 1.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0040 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6060 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4960 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0940 3.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2480 1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7480 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5380 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8750 1.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 0.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1020 -1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7520 -1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1540 -2.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2520 -1.2860 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 7.6520 -2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0040 -2.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5040 -2.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5060 -3.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7040 -2.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5020 -1.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7560 -3.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7180 -4.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3580 -4.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7940 -3.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2560 -3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2160 -3.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6580 -4.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2960 -4.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7480 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 0.0160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1020 -1.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2480 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1200 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4540 2.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7480 1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2480 1.3210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2480 1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 8 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 12 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 1 0 0 0 0
- 13 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 34 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 35 1 0 0 0 0
- 21 26 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 30 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 29 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 33 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 43 2 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 38 40 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 41 1 0 0 0 0
- 41 42 3 0 0 0 0
- M END
- > <ID>
- Tri_09
- > <Cathepsin L nM>
- 150000
- > <Cathepsin B nM>
- 150000
- > <FP:MACCS>
- 23 41 54 66 74 79 82 90 91 92 95 100 106 109 110 111 112 117 123 126 131 136 138 141 142 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Tri_02
- MOE2005 2D
- 73 76 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0350 -0.6070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0110 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0540 2.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2830 2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2750 3.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5870 1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6220 2.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9020 -0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1380 -1.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6800 -1.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1960 0.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3040 -0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3130 -1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5000 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8380 -0.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7840 1.5550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -8.8230 0.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0770 2.3140 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -8.0380 2.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3820 1.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0670 3.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8860 3.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.6480 4.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3600 4.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.7790 3.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.5410 4.7900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3500 6.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1700 5.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.9310 7.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6440 6.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.0360 7.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.6780 7.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.2510 5.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5110 -2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4790 2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4690 3.7960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5040 4.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1640 4.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.7620 3.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9810 4.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1540 6.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1430 7.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1860 1.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6750 2.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.9800 1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.3820 2.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.1630 1.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.9900 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6650 3.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6960 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.6530 -0.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.7070 -2.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.6720 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.0110 -2.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.0200 -4.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.3050 -2.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2940 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.6090 -2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.6200 -4.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -16.9030 -2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.8920 -0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.5880 0.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -18.2070 -2.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -18.2160 -4.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -19.5010 -2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -20.5440 -2.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -19.4900 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -20.5250 -0.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -18.1860 0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -18.1780 1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 8 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 12 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 1 0 0 0 0
- 13 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 37 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 38 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 23 47 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 27 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 33 1 0 0 0 0
- 33 35 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 36 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 46 2 0 0 0 0
- 39 40 1 0 0 0 0
- 39 41 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 44 45 3 0 0 0 0
- 47 48 1 0 0 0 0
- 47 52 2 0 0 0 0
- 48 50 1 0 0 0 0
- 48 49 1 0 0 0 0
- 48 51 1 0 0 0 0
- 51 53 1 0 0 0 0
- 51 60 2 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 2 0 0 0 0
- 55 56 1 0 0 0 0
- 55 57 1 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 2 0 0 0 0
- 59 61 1 0 0 0 0
- 59 60 1 0 0 0 0
- 60 65 1 0 0 0 0
- 61 62 2 0 0 0 0
- 61 63 1 0 0 0 0
- 63 64 1 0 0 0 0
- 63 66 2 0 0 0 0
- 64 65 1 0 0 0 0
- 64 72 2 0 0 0 0
- 66 67 1 0 0 0 0
- 66 68 1 0 0 0 0
- 68 70 2 0 0 0 0
- 68 69 1 0 0 0 0
- 70 72 1 0 0 0 0
- 70 71 1 0 0 0 0
- 72 73 1 0 0 0 0
- M END
- > <ID>
- Tri_02
- > <Cathepsin L nM>
- 37000
- > <Cathepsin B nM>
- 150000
- > <FP:MACCS>
- 23 41 54 57 79 82 89 90 91 92 95 97 98 100 105 106 109 110 111 113 114 115 116 117 123 125 126 128 131 132 136 137 138 140 142 143 144 145 146 147 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Men_12
- MOE2005 2D
- 67 68 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5960 1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1040 1.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2450 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4450 -1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4890 -2.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0850 -3.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0110 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7660 -3.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2660 -3.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3600 -4.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9790 -5.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7550 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9550 -1.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0220 -5.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5220 -5.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2770 -6.4730 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -4.5320 -7.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2880 -9.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7880 -9.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7830 -7.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9880 -9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7930 -10.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5430 -10.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5850 -10.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9470 -11.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.5010 -9.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0880 -9.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6100 -7.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6160 -8.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8770 -5.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1170 -4.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2770 -6.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7770 -6.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5320 -7.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0320 -7.7570 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -10.2320 -7.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7770 -6.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2770 -6.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.0210 -5.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.0730 -7.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.4060 -6.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.6480 -6.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.9800 -5.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.2340 -8.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5220 -5.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7880 -9.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0430 -10.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7980 -11.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0540 -12.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.0950 -13.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.4580 -13.9950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.0120 -12.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.1200 -9.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.1270 -11.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2880 -9.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5210 -5.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.1260 -6.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2660 -3.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.4660 -3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5110 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.1060 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.0110 -2.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4060 -1.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2660 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.0660 -3.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 8 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 12 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 1 0 0 0 0
- 11 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 34 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 33 1 0 0 0 0
- 18 32 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 35 1 0 0 0 0
- 19 30 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 31 1 0 0 0 0
- 20 25 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 29 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 47 2 0 0 0 0
- 36 37 1 0 0 0 0
- 36 46 1 0 0 0 0
- 37 39 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 48 1 0 0 0 0
- 39 44 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 45 1 0 0 0 0
- 40 42 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 43 1 0 0 0 0
- 41 58 1 0 0 0 0
- 41 66 2 0 0 0 0
- 48 49 1 0 0 0 0
- 48 57 2 0 0 0 0
- 49 55 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 56 1 0 0 0 0
- 50 51 1 0 0 0 0
- 51 53 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 54 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 60 2 0 0 0 0
- 60 61 1 0 0 0 0
- 60 62 1 0 0 0 0
- 62 63 1 0 0 0 0
- 62 64 2 0 0 0 0
- 64 65 1 0 0 0 0
- 64 66 1 0 0 0 0
- 66 67 1 0 0 0 0
- M END
- > <ID>
- Men_12
- > <Cathepsin L nM>
- 22300
- > <Cathepsin B nM>
- 150000
- > <FP:MACCS>
- 23 54 72 74 79 86 90 92 93 95 97 104 106 109 110 111 115 117 123 125 126 128 129 131 132 136 138 140 141 142 145 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Tri_07
- MOE2005 2D
- 73 76 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5970 1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1030 1.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2460 -1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4460 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4920 -2.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0880 -3.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0080 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7620 -3.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3640 -4.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9740 -5.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2620 -3.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7540 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9540 -1.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0160 -5.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5160 -5.1820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.8150 -4.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2700 -6.4790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -5.8700 -7.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7700 -6.4740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -7.9700 -6.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5240 -7.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5160 -5.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9770 -5.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.4330 -4.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7620 -3.8760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -5.9140 -3.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5080 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8100 -3.3200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2540 -1.2730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2070 -1.8280 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2620 -3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2660 -5.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0620 -3.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2580 -2.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2700 -6.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5240 -7.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0240 -7.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7230 -7.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2790 -9.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4080 -9.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0740 -10.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7790 -9.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7210 -9.0960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2790 -9.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0240 -7.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7700 -6.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2060 -6.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.9750 -5.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2700 -6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7790 -9.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -12.0160 -5.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4130 -4.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5160 -5.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.1130 -4.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2700 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.4700 -6.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5240 -7.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.0240 -7.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2790 -9.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.7780 -9.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5330 -10.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.0330 -10.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2790 -9.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2870 -11.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.4870 -11.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5410 -12.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.1440 -13.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.0410 -12.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4440 -13.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2870 -11.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.0870 -11.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 8 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 12 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 1 0 0 0 0
- 13 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 37 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 38 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 23 47 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 27 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 33 1 0 0 0 0
- 29 31 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 32 1 0 0 0 0
- 33 35 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 36 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 46 2 0 0 0 0
- 39 40 1 0 0 0 0
- 39 41 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 44 45 3 0 0 0 0
- 47 48 1 0 0 0 0
- 47 52 2 0 0 0 0
- 48 50 1 0 0 0 0
- 48 49 1 0 0 0 0
- 48 51 1 0 0 0 0
- 51 53 1 0 0 0 0
- 51 60 2 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 2 0 0 0 0
- 55 56 1 0 0 0 0
- 55 57 1 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 2 0 0 0 0
- 59 61 1 0 0 0 0
- 59 60 1 0 0 0 0
- 60 65 1 0 0 0 0
- 61 62 2 0 0 0 0
- 61 63 1 0 0 0 0
- 63 64 1 0 0 0 0
- 63 66 2 0 0 0 0
- 64 65 1 0 0 0 0
- 64 72 2 0 0 0 0
- 66 67 1 0 0 0 0
- 66 68 1 0 0 0 0
- 68 70 2 0 0 0 0
- 68 69 1 0 0 0 0
- 70 72 1 0 0 0 0
- 70 71 1 0 0 0 0
- 72 73 1 0 0 0 0
- M END
- > <ID>
- Tri_07
- > <Cathepsin L nM>
- 22000
- > <Cathepsin B nM>
- 150000
- > <FP:MACCS>
- 23 41 42 54 57 79 82 89 90 91 92 95 97 98 100 105 106 107 109 110 111 112 113 115 117 123 125 126 128 131 132 134 136 137 138 140 142 143 144 145 146 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Men_13
- MOE2005 2D
- 70 71 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0400 -0.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0020 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0370 2.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3020 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3030 3.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6000 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6400 2.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8960 -0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 -0.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1240 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6660 -1.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2980 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2970 -1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4940 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 -0.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0920 -0.7610 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 9.0910 -2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3890 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3870 -4.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1870 -4.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3860 -5.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5870 -4.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6890 -2.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2880 -3.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7290 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0900 -1.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4280 -3.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9090 -2.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6790 -3.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0920 0.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7960 1.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4920 -2.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3920 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3940 1.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6940 2.2360 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 10.6550 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9920 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2920 2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5900 1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5220 3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0640 3.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2200 0.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7620 0.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3560 2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6900 -0.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6960 3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3980 4.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3990 5.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9860 3.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2160 4.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9960 4.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8900 2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8920 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.1880 1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.2280 2.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.1860 -0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.2250 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8870 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8850 -1.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5880 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.5480 -0.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1010 6.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1030 8.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3030 8.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1040 9.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9030 8.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6890 5.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9200 6.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 8 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 12 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 1 0 0 0 0
- 11 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 34 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 33 1 0 0 0 0
- 18 32 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 35 1 0 0 0 0
- 19 30 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 31 1 0 0 0 0
- 20 25 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 29 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 47 2 0 0 0 0
- 36 37 1 0 0 0 0
- 36 46 1 0 0 0 0
- 37 39 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 48 1 0 0 0 0
- 39 44 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 45 1 0 0 0 0
- 40 42 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 43 1 0 0 0 0
- 41 54 1 0 0 0 0
- 41 62 2 0 0 0 0
- 48 49 1 0 0 0 0
- 48 53 2 0 0 0 0
- 49 51 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 52 1 0 0 0 0
- 50 64 1 0 0 0 0
- 54 55 1 0 0 0 0
- 54 56 2 0 0 0 0
- 56 57 1 0 0 0 0
- 56 58 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 60 2 0 0 0 0
- 60 61 1 0 0 0 0
- 60 62 1 0 0 0 0
- 62 63 1 0 0 0 0
- 64 69 1 0 0 0 0
- 64 65 1 0 0 0 0
- 64 70 1 0 0 0 0
- 65 67 1 0 0 0 0
- 65 66 1 0 0 0 0
- 65 68 1 0 0 0 0
- M END
- > <ID>
- Men_13
- > <Cathepsin L nM>
- 16700
- > <Cathepsin B nM>
- 150000
- > <FP:MACCS>
- 23 54 72 74 79 86 90 92 95 97 104 106 109 110 111 114 115 116 117 123 125 126 128 129 131 132 136 138 140 141 142 145 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Tri_04
- MOE2005 2D
- 38 38 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6040 1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0960 1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2560 -1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4560 -1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5110 -2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1160 -3.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0110 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7330 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3960 -4.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9360 -5.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2330 -3.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7440 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9440 -1.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9780 -5.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4780 -5.2160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0820 -4.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2220 -6.5180 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -5.8220 -5.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4660 -7.8140 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -5.2110 -9.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2520 -8.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8060 -10.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1690 -9.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8660 -8.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9660 -7.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3620 -8.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2220 -6.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7220 -6.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4780 -5.2280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8820 -4.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9780 -5.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7640 -6.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1030 -5.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7330 -3.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4890 -2.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4660 -7.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 8 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 12 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 1 0 0 0 0
- 13 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 29 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 30 1 0 0 0 0
- 21 26 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 27 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 27 28 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 38 2 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 1 0 0 0 0
- 33 35 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 36 1 0 0 0 0
- 36 37 3 0 0 0 0
- M END
- > <ID>
- Tri_04
- > <Cathepsin L nM>
- 14000
- > <Cathepsin B nM>
- 150000
- > <FP:MACCS>
- 23 41 53 54 79 82 89 90 91 92 95 97 100 106 109 110 111 117 123 126 131 136 138 139 140 142 146 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Ryd_16
- MOE2005 2D
- 31 31 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7390 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9680 2.7800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 3.2680 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4120 3.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7470 5.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1280 3.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4780 2.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8560 3.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9620 4.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6600 5.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0640 5.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1780 3.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1430 4.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9820 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5300 0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4590 0.8920 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 6.0080 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8630 -0.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6460 -1.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1520 -0.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3080 0.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4460 1.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8070 3.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9240 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9370 0.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4010 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6610 -0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5730 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1420 1.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3750 2.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 8 1 0 0 0 0
- 3 8 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 13 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 12 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 23 1 0 0 0 0
- 17 23 1 0 0 0 0
- 17 25 1 0 0 0 0
- 17 22 1 0 0 0 0
- 17 18 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 21 1 0 0 0 0
- 23 24 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 31 2 0 0 0 0
- 26 27 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- M END
- > <ID>
- Ryd_16
- > <Cathepsin L nM>
- 410
- > <Cathepsin B nM>
- 150000
- > <FP:MACCS>
- 41 75 77 79 83 85 90 91 92 93 95 96 100 110 111 117 121 122 123 126 128 129 136 137 142 146 147 148 149 150 151 153 154 156 157 158 159 160 161 164 165
- $$$$
- Tri_01
- MOE2005 2D
- 73 76 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6020 1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7480 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9480 -1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0050 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5930 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5050 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1070 -3.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2520 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7520 -1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.5460 -2.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.8810 -1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0980 1.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0000 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7480 1.3120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4460 1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2480 1.3150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -9.4480 1.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9950 2.6150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -9.5950 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4950 2.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2420 3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.3690 4.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.0320 5.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7420 3.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9900 5.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.9520 4.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.3880 6.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.0280 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5420 3.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9950 2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.0350 2.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.3970 1.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.9550 3.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7520 -1.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2520 -1.2830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.6520 -1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0050 -2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.9230 -1.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.9260 -3.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2580 -3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5100 -5.1820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5000 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2420 3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7420 3.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.5360 2.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.8710 3.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.4900 5.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4900 5.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7380 6.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.5380 6.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.4850 7.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.8830 8.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.9850 7.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.5830 8.8630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.7380 6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.9900 5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -17.2380 6.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -17.9850 7.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -17.9900 5.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -17.2420 3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.7420 3.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -19.4900 5.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -20.0880 6.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -20.2420 3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -21.4420 3.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -19.4950 2.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -20.0970 1.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.9950 2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -17.3970 1.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 8 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 12 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 1 0 0 0 0
- 13 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 37 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 38 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 23 47 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 27 1 0 0 0 0
- 27 32 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 33 1 0 0 0 0
- 28 30 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 31 1 0 0 0 0
- 33 35 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 36 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 46 2 0 0 0 0
- 39 40 1 0 0 0 0
- 39 41 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 44 45 3 0 0 0 0
- 47 48 1 0 0 0 0
- 47 52 2 0 0 0 0
- 48 50 1 0 0 0 0
- 48 49 1 0 0 0 0
- 48 51 1 0 0 0 0
- 51 53 1 0 0 0 0
- 51 60 2 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 2 0 0 0 0
- 55 56 1 0 0 0 0
- 55 57 1 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 2 0 0 0 0
- 59 61 1 0 0 0 0
- 59 60 1 0 0 0 0
- 60 65 1 0 0 0 0
- 61 62 2 0 0 0 0
- 61 63 1 0 0 0 0
- 63 64 1 0 0 0 0
- 63 66 2 0 0 0 0
- 64 65 1 0 0 0 0
- 64 72 2 0 0 0 0
- 66 67 1 0 0 0 0
- 66 68 1 0 0 0 0
- 68 70 2 0 0 0 0
- 68 69 1 0 0 0 0
- 70 72 1 0 0 0 0
- 70 71 1 0 0 0 0
- 72 73 1 0 0 0 0
- M END
- > <ID>
- Tri_01
- > <Cathepsin L nM>
- 2790
- > <Cathepsin B nM>
- 123000
- > <FP:MACCS>
- 23 41 54 57 74 79 82 89 90 91 92 95 97 98 100 105 106 109 110 111 113 115 117 123 125 126 128 131 132 136 137 138 140 142 143 144 145 146 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Oue12c
- MOE2005 2D
- 40 41 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7940 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1280 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7480 1.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1460 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2480 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9950 2.6090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 4.7950 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4950 2.6120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 8.2480 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1210 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4580 0.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7480 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6950 2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2430 3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1640 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1610 4.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4900 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6170 5.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2800 6.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9900 5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1970 6.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8620 5.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2430 3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3250 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3220 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7520 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5520 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5050 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9070 -3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0050 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6070 -3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7520 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2520 -1.2730 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0000 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5980 1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 2 0 0 0 0
- 9 12 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 28 1 0 0 0 0
- 12 18 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 19 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 31 1 0 0 0 0
- 17 39 2 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 1 0 0 0 0
- 39 40 1 0 0 0 0
- M END
- > <ID>
- Oue12c
- > <Cathepsin L nM>
- 3600
- > <Cathepsin B nM>
- 102000
- > <FP:MACCS>
- 41 59 64 79 81 82 87 88 90 91 92 100 103 107 110 111 117 118 128 129 134 138 142 145 147 150 151 153 154 155 156 158 161 162 163 164 165
- $$$$
- Oue12f
- MOE2005 2D
- 44 45 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7920 -1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1280 -0.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1500 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2500 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 2.5980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 4.8000 2.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 2.5970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 8.2500 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1220 0.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4580 0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7500 1.2980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7000 2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2500 3.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1700 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1700 4.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 5.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6280 5.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2920 6.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2090 6.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8730 5.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2500 3.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3310 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3310 4.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7500 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5500 -1.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9000 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0000 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6000 -3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7500 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2500 -1.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0000 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.9600 -3.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6000 -3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0390 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0000 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6000 1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 2 0 0 0 0
- 9 12 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 28 1 0 0 0 0
- 12 18 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 19 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 31 1 0 0 0 0
- 17 43 2 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 43 1 0 0 0 0
- 38 39 1 0 0 0 0
- 39 41 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 42 1 0 0 0 0
- 43 44 1 0 0 0 0
- M END
- > <ID>
- Oue12f
- > <Cathepsin L nM>
- 9240
- > <Cathepsin B nM>
- 100800
- > <FP:MACCS>
- 41 59 64 79 81 82 88 90 91 92 93 100 110 111 117 118 128 129 138 142 145 147 150 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Oue12j
- MOE2005 2D
- 42 43 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7940 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1280 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7480 1.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1460 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2480 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9950 2.6090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 4.7950 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4950 2.6120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 8.2480 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1210 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4580 0.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7480 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6950 2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2430 3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1640 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1610 4.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4900 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6170 5.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2800 6.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9900 5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1970 6.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8620 5.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2430 3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3250 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3220 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7520 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5520 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5050 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9070 -3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0050 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6070 -3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7520 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2520 -1.2730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8540 -2.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8500 -0.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0000 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5980 1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 2 0 0 0 0
- 9 12 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 28 1 0 0 0 0
- 12 18 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 19 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 31 1 0 0 0 0
- 17 41 2 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 41 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 40 1 0 0 0 0
- 41 42 1 0 0 0 0
- M END
- > <ID>
- Oue12j
- > <Cathepsin L nM>
- 35000
- > <Cathepsin B nM>
- 99000
- > <FP:MACCS>
- 41 59 64 79 81 82 84 88 90 91 92 100 110 111 117 118 128 129 131 133 135 138 142 145 147 150 151 153 154 155 156 158 161 162 163 164 165
- $$$$
- Oue12e
- MOE2005 2D
- 40 41 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7940 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1280 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7480 1.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1460 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2480 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9950 2.6090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 4.7950 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4950 2.6120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 8.2480 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1210 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4580 0.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7480 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6950 2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2430 3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1640 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1610 4.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4900 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6170 5.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2800 6.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9900 5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1970 6.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8620 5.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2430 3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3250 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3220 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7520 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5520 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5050 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9070 -3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0050 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6070 -3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7520 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2520 -1.2730 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0000 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5980 1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 2 0 0 0 0
- 9 12 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 28 1 0 0 0 0
- 12 18 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 19 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 31 1 0 0 0 0
- 17 39 2 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 1 0 0 0 0
- 39 40 1 0 0 0 0
- M END
- > <ID>
- Oue12e
- > <Cathepsin L nM>
- 884
- > <Cathepsin B nM>
- 98600
- > <FP:MACCS>
- 27 41 59 64 79 81 82 87 88 90 91 92 100 107 110 111 117 118 128 129 134 138 142 145 147 150 151 153 154 155 156 158 161 162 163 164 165
- $$$$
- Oue12i
- MOE2005 2D
- 44 45 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7920 -1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1280 -0.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1500 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2500 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 2.5980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 4.8000 2.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 2.5970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 8.2500 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1220 0.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4580 0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7500 1.2980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7000 2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2500 3.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1700 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1700 4.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 5.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6280 5.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2920 6.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2090 6.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8730 5.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2500 3.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3310 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3310 4.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7500 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5500 -1.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9000 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0000 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6000 -3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7500 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2500 -1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0000 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.9600 -3.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6000 -3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0390 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0000 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6000 1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 2 0 0 0 0
- 9 12 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 28 1 0 0 0 0
- 12 18 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 19 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 31 1 0 0 0 0
- 17 43 2 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 43 1 0 0 0 0
- 38 39 1 0 0 0 0
- 39 41 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 42 1 0 0 0 0
- 43 44 1 0 0 0 0
- M END
- > <ID>
- Oue12i
- > <Cathepsin L nM>
- 22680
- > <Cathepsin B nM>
- 98000
- > <FP:MACCS>
- 41 59 64 79 81 82 88 90 91 92 93 100 110 111 113 117 118 126 128 129 138 142 143 145 147 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Per_11
- MOE2005 2D
- 59 61 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -1.2970 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 0.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2920 2.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5890 3.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5850 4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5800 6.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0040 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3060 -2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6020 -1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3100 -3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3010 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8990 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9040 2.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6070 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3060 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4880 -2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7900 -1.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 -0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4970 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1920 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3790 -4.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6850 -2.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3880 -1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0820 -3.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0870 -2.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6800 -3.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2510 2.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0030 1.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7700 3.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1780 -1.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4030 -2.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3450 -2.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9990 -0.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6400 -0.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2060 -2.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5100 -3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3140 -4.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1100 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5940 -1.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9450 2.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6100 4.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2680 2.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4850 -3.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8350 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5010 1.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1510 -2.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6050 -5.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1480 -5.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0980 -1.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8660 -2.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1620 -0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6190 -0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6680 -4.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9010 -3.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7180 -4.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 30 1 6 0 0 0
- 1 12 1 0 0 0 0
- 1 8 1 1 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 31 1 0 0 0 0
- 5 32 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 33 1 0 0 0 0
- 6 7 3 0 0 0 0
- 8 34 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 35 1 0 0 0 0
- 9 11 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 36 1 0 0 0 0
- 10 38 1 0 0 0 0
- 10 37 1 0 0 0 0
- 10 39 1 0 0 0 0
- 11 41 1 0 0 0 0
- 11 40 1 0 0 0 0
- 11 42 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 17 2 0 0 0 0
- 13 14 2 0 0 0 0
- 13 43 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 18 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 44 1 0 0 0 0
- 16 45 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 46 1 0 0 0 0
- 18 22 2 0 0 0 0
- 18 23 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 47 1 0 0 0 0
- 19 23 2 0 0 0 0
- 20 21 2 0 0 0 0
- 20 28 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 48 1 0 0 0 0
- 22 49 1 0 0 0 0
- 23 50 1 0 0 0 0
- 24 29 1 0 0 0 0
- 24 51 1 0 0 0 0
- 24 52 1 0 0 0 0
- 24 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 53 1 0 0 0 0
- 25 29 1 0 0 0 0
- 25 54 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 55 1 0 0 0 0
- 26 56 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 57 1 0 0 0 0
- 27 58 1 0 0 0 0
- 29 59 1 0 0 0 0
- M END
- > <ID>
- Per_11
- > <Cathepsin L nM>
- 3725
- > <Cathepsin B nM>
- 86000
- > <FP:MACCS>
- 41 62 74 75 79 82 85 86 90 91 92 98 100 104 110 111 115 117 118 120 121 122 125 128 129 131 133 135 137 138 142 145 147 148 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Hir13a
- MOE2005 2D
- 69 72 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0980 -1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2530 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4530 1.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5060 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2590 3.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7590 3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7560 2.3880 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7620 5.3880 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2590 3.8850 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0060 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5920 3.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7470 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9470 1.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7530 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2530 -1.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0060 -2.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5520 -0.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0060 -2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7090 -3.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2960 -2.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5280 -3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7120 -4.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5300 -4.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3040 -5.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0130 -5.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2440 -6.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7860 -6.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3100 -4.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7230 -5.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4920 -4.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3070 -3.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7150 -2.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4890 -3.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7530 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2530 -1.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0140 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 5.2470 1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9940 2.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2410 3.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2790 4.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6380 4.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2030 3.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9150 1.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9110 3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3300 0.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3260 2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6000 1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8550 -2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2530 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2470 1.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6460 -2.6520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7630 -3.6530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0600 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4320 -3.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7450 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5920 -4.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6230 -5.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9640 -5.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.0920 -6.7980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1760 -4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.2730 -5.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0150 -3.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9840 -2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6440 -2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5150 -1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 16 1 0 0 0 0
- 1 14 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 12 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 20 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 18 33 1 0 0 0 0
- 18 21 1 0 0 0 0
- 18 36 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 24 27 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 27 30 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 30 33 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 51 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 50 1 0 0 0 0
- 38 49 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 52 1 0 0 0 0
- 39 47 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 48 1 0 0 0 0
- 40 45 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 46 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 54 2 0 0 0 0
- 53 55 2 0 0 0 0
- 53 59 1 0 0 0 0
- 55 56 1 0 0 0 0
- 56 57 2 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 1 0 0 0 0
- 58 60 1 0 0 0 0
- 58 68 2 0 0 0 0
- 60 61 1 0 0 0 0
- 60 62 2 0 0 0 0
- 62 63 1 0 0 0 0
- 62 64 1 0 0 0 0
- 64 65 1 0 0 0 0
- 64 66 2 0 0 0 0
- 66 67 1 0 0 0 0
- 66 68 1 0 0 0 0
- 68 69 1 0 0 0 0
- M END
- > <ID>
- Hir13a
- > <Cathepsin L nM>
- 19000
- > <Cathepsin B nM>
- 73000
- > <FP:MACCS>
- 42 52 54 57 62 65 66 72 79 80 83 90 91 92 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 124 125 126 128 129 131 133 134 136 137 140 142 143 145 146 147 151 152 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Tri_05
- MOE2005 2D
- 43 43 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0080 1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2940 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3370 -0.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2840 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3200 -2.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0200 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0280 -4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3140 -2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6180 -2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8520 -3.9070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3950 -3.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9120 -2.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3040 -0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3390 -0.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2160 -2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5100 -2.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5020 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8140 -2.9490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -7.8140 -1.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8240 -4.4490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -9.1280 -5.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.5310 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3110 -5.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1370 -6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3370 -6.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1450 -7.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9370 -6.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8240 -5.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5300 -5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.1360 -6.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4940 -5.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9230 -4.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2260 -4.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1080 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0980 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -8.0550 -0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3920 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.8100 -1.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.5720 0.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3820 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3720 3.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4120 -2.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 8 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 12 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 1 0 0 0 0
- 13 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 34 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 35 1 0 0 0 0
- 21 29 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 30 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 33 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 43 2 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 38 40 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 41 1 0 0 0 0
- 41 42 3 0 0 0 0
- M END
- > <ID>
- Tri_05
- > <Cathepsin L nM>
- 25000
- > <Cathepsin B nM>
- 70000
- > <FP:MACCS>
- 23 41 54 79 82 90 91 92 95 100 106 109 110 111 114 115 117 123 126 131 136 138 142 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Tri_10
- MOE2005 2D
- 76 79 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5930 1.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7590 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9590 -1.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0180 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6250 -3.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4820 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0750 -3.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2410 -1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7410 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.5240 -2.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.8660 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1070 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0000 -0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7590 1.2520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4620 1.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2590 1.2420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -9.4590 1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0180 2.5360 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -9.6180 3.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5180 2.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2770 3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.4070 4.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.0770 5.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7770 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0180 2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.0530 1.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4110 1.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.9830 3.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2770 3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2690 2.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0770 3.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2850 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0360 5.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.9930 4.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4430 6.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.0790 5.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7410 -1.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2410 -1.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.6410 -1.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9820 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.9060 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.8960 -3.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2230 -3.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4640 -5.2480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5000 -0.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2770 3.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7770 3.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.5600 2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.9020 3.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5360 5.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5360 5.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7950 6.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.5950 6.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5540 7.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.9610 8.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.0540 7.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.6610 8.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.7950 6.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.0360 5.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -17.2950 6.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -18.0540 7.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -18.0360 5.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -17.2770 3.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.7770 3.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -19.5360 5.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -20.1430 6.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -20.2770 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -21.4760 3.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -19.5180 2.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -20.1100 1.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -18.0180 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -17.4100 1.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 8 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 12 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 1 0 0 0 0
- 13 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 40 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 41 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 23 50 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 27 1 0 0 0 0
- 27 32 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 36 1 0 0 0 0
- 28 30 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 31 1 0 0 0 0
- 32 34 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 35 1 0 0 0 0
- 36 38 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 39 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 49 2 0 0 0 0
- 42 43 1 0 0 0 0
- 42 44 1 0 0 0 0
- 44 46 1 0 0 0 0
- 44 45 1 0 0 0 0
- 44 47 1 0 0 0 0
- 47 48 3 0 0 0 0
- 50 51 1 0 0 0 0
- 50 55 2 0 0 0 0
- 51 53 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 54 1 0 0 0 0
- 54 56 1 0 0 0 0
- 54 63 2 0 0 0 0
- 56 57 1 0 0 0 0
- 56 58 2 0 0 0 0
- 58 59 1 0 0 0 0
- 58 60 1 0 0 0 0
- 60 61 1 0 0 0 0
- 60 62 2 0 0 0 0
- 62 64 1 0 0 0 0
- 62 63 1 0 0 0 0
- 63 68 1 0 0 0 0
- 64 65 2 0 0 0 0
- 64 66 1 0 0 0 0
- 66 67 1 0 0 0 0
- 66 69 2 0 0 0 0
- 67 68 1 0 0 0 0
- 67 75 2 0 0 0 0
- 69 70 1 0 0 0 0
- 69 71 1 0 0 0 0
- 71 73 2 0 0 0 0
- 71 72 1 0 0 0 0
- 73 75 1 0 0 0 0
- 73 74 1 0 0 0 0
- 75 76 1 0 0 0 0
- M END
- > <ID>
- Tri_10
- > <Cathepsin L nM>
- 23000
- > <Cathepsin B nM>
- 63000
- > <FP:MACCS>
- 23 41 54 57 66 74 79 82 89 90 91 92 95 97 98 100 105 106 109 110 111 112 113 115 117 123 125 126 128 131 132 136 137 138 140 141 142 143 144 145 146 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Hir13c
- MOE2005 2D
- 73 76 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0960 1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2550 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4550 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5100 -2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2660 -3.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7650 -3.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7710 -5.3820 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7600 -2.3820 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2650 -3.8760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0100 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5860 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7450 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9450 -1.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7550 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2550 1.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0100 2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5530 0.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0100 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7140 3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2990 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5330 3.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7200 4.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5380 4.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3140 5.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0220 5.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2540 6.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7970 6.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3180 4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7330 5.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4990 4.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3120 3.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7180 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4950 3.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7550 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2550 1.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 5.2450 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9900 -2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2340 -3.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1980 -3.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6300 -4.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2710 -4.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9120 -1.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9060 -3.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3290 -0.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3220 -2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6000 -1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8590 2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 -0.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2550 1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2450 -1.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6500 2.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7690 3.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0650 2.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4380 3.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7480 1.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6010 4.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6330 5.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.1040 6.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9730 5.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1830 4.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5560 5.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 16.7660 4.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0570 3.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7340 3.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.4750 5.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0210 3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9890 2.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6480 2.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5180 1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 16 1 0 0 0 0
- 1 14 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 12 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 20 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 18 33 1 0 0 0 0
- 18 21 1 0 0 0 0
- 18 36 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 24 27 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 27 30 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 30 33 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 51 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 50 1 0 0 0 0
- 38 49 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 52 1 0 0 0 0
- 39 47 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 48 1 0 0 0 0
- 40 45 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 46 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 54 2 0 0 0 0
- 53 55 2 0 0 0 0
- 53 59 1 0 0 0 0
- 55 56 1 0 0 0 0
- 56 57 2 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 1 0 0 0 0
- 58 60 1 0 0 0 0
- 58 72 2 0 0 0 0
- 60 61 1 0 0 0 0
- 60 63 2 0 0 0 0
- 62 63 1 0 0 0 0
- 63 64 1 0 0 0 0
- 64 65 1 0 0 0 0
- 64 70 2 0 0 0 0
- 65 66 1 0 0 0 0
- 66 68 1 0 0 0 0
- 66 67 1 0 0 0 0
- 66 69 1 0 0 0 0
- 70 71 1 0 0 0 0
- 70 72 1 0 0 0 0
- 72 73 1 0 0 0 0
- M END
- > <ID>
- Hir13c
- > <Cathepsin L nM>
- 37000
- > <Cathepsin B nM>
- 57000
- > <FP:MACCS>
- 42 52 54 57 62 65 66 72 79 80 83 90 91 92 93 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 124 125 126 127 128 129 131 133 134 136 137 140 142 143 145 146 147 149 151 152 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Oue12g
- MOE2005 2D
- 43 44 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7940 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1280 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7480 1.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1460 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2480 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9950 2.6090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 4.7950 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4950 2.6120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 8.2480 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1210 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4580 0.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7480 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6950 2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2430 3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1640 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1610 4.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4900 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6170 5.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2800 6.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9900 5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1970 6.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8620 5.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2430 3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3250 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3220 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7520 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5520 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5050 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9070 -3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0050 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6070 -3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7520 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2520 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2550 -2.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.4520 -1.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2500 -0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0000 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5980 1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 2 0 0 0 0
- 9 12 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 28 1 0 0 0 0
- 12 18 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 19 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 31 1 0 0 0 0
- 17 42 2 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 42 1 0 0 0 0
- 38 40 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 41 1 0 0 0 0
- 42 43 1 0 0 0 0
- M END
- > <ID>
- Oue12g
- > <Cathepsin L nM>
- 11000
- > <Cathepsin B nM>
- 38000
- > <FP:MACCS>
- 41 59 64 79 81 82 88 90 91 92 100 110 111 117 118 128 129 138 142 145 147 150 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Men_15
- MOE2005 2D
- 64 65 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0400 0.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0010 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0370 -2.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3010 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3020 -3.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6000 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6390 -2.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8960 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1960 0.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1240 1.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6670 1.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2980 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2970 1.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4940 0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 0.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0920 0.7590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -9.0910 2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3890 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6890 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.2880 3.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7290 1.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.0900 1.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3880 4.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1880 4.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3870 5.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.5880 4.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4290 3.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9100 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.6800 3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0920 -0.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7950 -1.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4930 2.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3920 0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3940 -1.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6940 -2.2390 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -10.6540 -2.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.9920 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2920 -2.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.5900 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5210 -3.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.0640 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.2200 -0.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.7620 -0.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.3550 -2.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6910 0.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6950 -3.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3970 -4.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.9850 -3.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.9950 -4.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -16.8900 -2.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.8910 -3.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -18.1880 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -19.2280 -2.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -18.1860 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -19.2250 0.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.8870 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.8860 1.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.5880 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.5490 0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3980 -5.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.3590 -6.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2150 -4.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 8 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 12 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 1 0 0 0 0
- 11 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 34 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 33 1 0 0 0 0
- 18 32 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 35 1 0 0 0 0
- 19 30 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 31 1 0 0 0 0
- 20 25 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 29 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 47 2 0 0 0 0
- 36 37 1 0 0 0 0
- 36 46 1 0 0 0 0
- 37 39 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 48 1 0 0 0 0
- 39 44 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 45 1 0 0 0 0
- 40 42 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 43 1 0 0 0 0
- 41 52 1 0 0 0 0
- 41 60 2 0 0 0 0
- 48 49 1 0 0 0 0
- 48 51 2 0 0 0 0
- 49 62 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 64 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 54 2 0 0 0 0
- 54 55 1 0 0 0 0
- 54 56 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 58 2 0 0 0 0
- 58 59 1 0 0 0 0
- 58 60 1 0 0 0 0
- 60 61 1 0 0 0 0
- 62 63 1 0 0 0 0
- M END
- > <ID>
- Men_15
- > <Cathepsin L nM>
- 640
- > <Cathepsin B nM>
- 34700
- > <FP:MACCS>
- 23 53 54 72 74 79 82 90 91 92 95 97 104 106 109 110 111 115 117 123 125 126 128 129 131 132 136 138 139 140 142 145 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Men_17
- MOE2005 2D
- 64 65 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7510 -1.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2510 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0020 -2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0420 -0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3780 -0.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2510 1.2970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 2.8510 0.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5020 2.5970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 0.0020 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0030 3.7980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1980 2.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0010 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9020 3.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2530 3.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1720 3.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1730 4.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5040 5.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5430 5.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9040 6.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4640 4.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0990 -1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7490 1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7510 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 6.7490 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2490 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9980 -2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1450 -0.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3770 -0.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6210 -1.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9570 -2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4000 -1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8990 -1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5020 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7510 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2510 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0020 2.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2020 2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1460 0.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3780 0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0020 2.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5020 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1010 -1.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2530 -3.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4530 -3.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5040 -5.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1040 -6.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0040 -5.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4040 -6.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2530 -3.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0530 -3.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2470 -3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0470 -3.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9960 -5.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3960 -6.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4960 -5.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0960 -6.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2470 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4470 -3.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4980 -2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0990 -1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 24 2 0 0 0 0
- 1 7 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 4 45 1 0 0 0 0
- 4 53 2 0 0 0 0
- 7 8 1 0 0 0 0
- 7 23 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 25 1 0 0 0 0
- 10 15 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 16 1 0 0 0 0
- 11 13 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 14 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 37 2 0 0 0 0
- 26 27 1 0 0 0 0
- 26 36 1 0 0 0 0
- 27 35 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 38 1 0 0 0 0
- 28 33 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 34 1 0 0 0 0
- 29 31 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 32 1 0 0 0 0
- 30 55 1 0 0 0 0
- 30 63 2 0 0 0 0
- 38 39 1 0 0 0 0
- 38 44 2 0 0 0 0
- 39 42 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 43 1 0 0 0 0
- 40 41 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 47 2 0 0 0 0
- 47 48 1 0 0 0 0
- 47 49 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 51 2 0 0 0 0
- 51 52 1 0 0 0 0
- 51 53 1 0 0 0 0
- 53 54 1 0 0 0 0
- 55 56 1 0 0 0 0
- 55 57 2 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 61 2 0 0 0 0
- 61 62 1 0 0 0 0
- 61 63 1 0 0 0 0
- 63 64 1 0 0 0 0
- M END
- > <ID>
- Men_17
- > <Cathepsin L nM>
- 3000
- > <Cathepsin B nM>
- 32200
- > <FP:MACCS>
- 23 53 54 72 79 82 90 91 92 95 97 104 106 109 110 111 114 115 117 123 125 126 128 129 131 132 136 138 139 140 142 145 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Hir13d
- MOE2005 2D
- 72 75 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1050 1.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2440 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4440 -1.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4880 -2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2310 -3.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7310 -3.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7240 -5.4150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7390 -2.4150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2310 -3.9220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0120 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6170 -3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7560 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9560 -1.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7440 1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2440 1.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9880 2.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5460 0.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0120 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6850 3.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2800 2.2270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5020 3.5590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6780 4.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4970 4.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2620 5.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9730 5.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1980 6.5280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7400 6.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2760 4.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6810 5.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4590 4.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2830 3.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6990 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4640 3.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7440 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2440 1.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 5.2560 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0120 -2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2680 -3.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2260 -3.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6730 -4.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3110 -4.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9280 -1.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9350 -3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3330 -0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3400 -2.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6000 -1.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8390 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2440 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2560 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6270 2.7060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7370 3.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0400 2.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4070 3.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7350 1.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5570 5.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5830 5.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.0440 6.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5090 5.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8930 6.8050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8770 6.0540 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 16.1260 4.0700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9240 5.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1420 4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.9920 3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9660 2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6250 2.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5050 1.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 16 1 0 0 0 0
- 1 14 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 12 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 20 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 18 33 1 0 0 0 0
- 18 21 1 0 0 0 0
- 18 36 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 24 27 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 27 30 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 30 33 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 51 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 50 1 0 0 0 0
- 38 49 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 52 1 0 0 0 0
- 39 47 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 48 1 0 0 0 0
- 40 45 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 46 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 54 2 0 0 0 0
- 53 55 2 0 0 0 0
- 53 59 1 0 0 0 0
- 55 56 1 0 0 0 0
- 56 57 2 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 1 0 0 0 0
- 58 60 1 0 0 0 0
- 58 71 2 0 0 0 0
- 60 61 1 0 0 0 0
- 60 67 2 0 0 0 0
- 62 67 1 0 0 0 0
- 63 68 1 0 0 0 0
- 63 66 1 0 0 0 0
- 63 65 1 0 0 0 0
- 63 64 1 0 0 0 0
- 67 68 1 0 0 0 0
- 68 69 2 0 0 0 0
- 69 70 1 0 0 0 0
- 69 71 1 0 0 0 0
- 71 72 1 0 0 0 0
- M END
- > <ID>
- Hir13d
- > <Cathepsin L nM>
- 11000
- > <Cathepsin B nM>
- 23000
- > <FP:MACCS>
- 42 52 54 57 62 65 66 72 79 80 83 90 91 92 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 124 125 126 128 129 131 133 134 136 137 140 142 143 145 146 147 151 152 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Edw_3d
- MOE2005 2D
- 69 73 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7450 1.3020 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1040 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2450 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4450 -1.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4900 -2.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2360 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0100 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6130 -3.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7550 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9550 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7270 -4.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0340 -5.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4020 -6.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.7270 -7.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2620 -6.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6180 -5.2740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -6.6180 -6.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9860 -5.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.3120 -6.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8470 -6.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2030 -5.0120 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- -9.2030 -6.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4670 -3.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -5.3720 -3.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7320 -6.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6210 -5.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4150 -7.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6140 -7.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5770 -8.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9860 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5460 -9.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0380 -8.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1250 -7.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1920 -5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0300 -4.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0070 -5.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5530 -7.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6640 -6.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4700 -7.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5530 -5.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8580 -5.7600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8700 -9.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0520 -3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8970 -3.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5300 -2.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2680 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.4080 -1.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.9430 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6370 -3.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -12.8530 -2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.7880 -4.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.9430 -4.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.3100 -5.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5710 -5.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.8970 -6.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4310 -6.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7020 -0.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6080 -0.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.9190 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.7980 1.1840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.2870 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.2600 0.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.4380 -2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.5330 -2.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2210 -2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.3730 -4.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.5240 -5.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 11 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 8 1 0 0 0 0
- 8 13 2 0 0 0 0
- 8 28 1 0 0 0 0
- 9 11 1 0 0 0 0
- 9 10 1 0 0 0 0
- 11 12 1 0 0 0 0
- 13 14 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 27 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 18 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 25 1 0 0 0 0
- 20 22 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 23 1 0 0 0 0
- 23 45 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 56 1 0 0 0 0
- 25 26 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 2 0 0 0 0
- 28 36 1 0 0 0 0
- 29 31 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 32 1 0 0 0 0
- 32 34 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 39 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 44 2 0 0 0 0
- 40 42 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 43 1 0 0 0 0
- 45 47 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 48 1 0 0 0 0
- 48 50 1 0 0 0 0
- 48 49 1 0 0 0 0
- 48 51 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 53 1 0 0 0 0
- 52 59 1 0 0 0 0
- 52 67 2 0 0 0 0
- 53 55 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 56 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 58 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 61 2 0 0 0 0
- 61 62 1 0 0 0 0
- 61 63 1 0 0 0 0
- 63 64 1 0 0 0 0
- 63 65 2 0 0 0 0
- 65 66 1 0 0 0 0
- 65 67 1 0 0 0 0
- 67 68 1 0 0 0 0
- 68 69 3 0 0 0 0
- M CHG 1 23 1
- M END
- > <ID>
- Edw_3d
- > <Cathepsin L nM>
- 20000
- > <Cathepsin B nM>
- 20000
- > <FP:MACCS>
- 27 41 49 52 54 62 65 75 79 80 82 83 85 86 87 90 91 92 94 95 96 97 98 100 104 105 107 108 110 111 116 117 118 120 121 122 124 125 128 129 131 132 133 134 135 137 138 139 142 144 145 147 148 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Edw_3e
- MOE2005 2D
- 68 72 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7450 1.3020 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1040 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2450 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4450 -1.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4900 -2.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2360 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0100 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6130 -3.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7550 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9550 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7270 -4.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0340 -5.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4020 -6.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.7270 -7.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2620 -6.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6180 -5.2740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -6.6180 -6.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9860 -5.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.3120 -6.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8470 -6.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2030 -5.0120 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- -9.2030 -6.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4670 -3.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -5.3720 -3.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7320 -6.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6210 -5.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4150 -7.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6140 -7.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5770 -8.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9860 -8.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5460 -9.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0380 -8.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1250 -7.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1920 -5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0300 -4.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0070 -5.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5710 -5.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.8970 -6.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4310 -6.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.7880 -4.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.3100 -5.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.9430 -4.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6370 -3.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -12.8530 -2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2680 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.9430 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.4080 -1.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0520 -3.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8970 -3.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5300 -2.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7020 -0.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6080 -0.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.9190 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.7980 1.1840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.2870 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.2600 0.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.4380 -2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.5330 -2.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2210 -2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.3730 -4.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.5240 -5.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5530 -7.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8700 -9.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9810 -9.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0130 -9.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6640 -6.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 11 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 8 1 0 0 0 0
- 8 13 2 0 0 0 0
- 8 28 1 0 0 0 0
- 9 11 1 0 0 0 0
- 9 10 1 0 0 0 0
- 11 12 1 0 0 0 0
- 13 14 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 27 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 18 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 25 1 0 0 0 0
- 20 22 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 23 1 0 0 0 0
- 23 39 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 50 1 0 0 0 0
- 25 26 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 2 0 0 0 0
- 28 36 1 0 0 0 0
- 29 31 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 32 1 0 0 0 0
- 32 34 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 64 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 39 41 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 42 1 0 0 0 0
- 42 44 1 0 0 0 0
- 42 43 1 0 0 0 0
- 42 45 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 47 1 0 0 0 0
- 46 53 1 0 0 0 0
- 46 61 2 0 0 0 0
- 47 49 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 50 1 0 0 0 0
- 50 51 1 0 0 0 0
- 50 52 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 2 0 0 0 0
- 55 56 1 0 0 0 0
- 55 57 1 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 2 0 0 0 0
- 59 60 1 0 0 0 0
- 59 61 1 0 0 0 0
- 61 62 1 0 0 0 0
- 62 63 3 0 0 0 0
- 64 65 1 0 0 0 0
- 64 68 2 0 0 0 0
- 65 66 1 0 0 0 0
- 65 67 1 0 0 0 0
- M CHG 1 23 1
- M END
- > <ID>
- Edw_3e
- > <Cathepsin L nM>
- 20000
- > <Cathepsin B nM>
- 20000
- > <FP:MACCS>
- 27 37 41 49 52 54 62 65 75 77 79 80 82 83 84 85 86 87 90 91 94 95 96 97 98 100 104 105 106 107 110 111 117 118 120 121 122 124 125 128 129 131 132 133 134 135 137 138 139 142 144 145 147 148 150 151 152 153 154 155 156 157 158 159 161 162 163 164 165
- $$$$
- Edw_3f
- MOE2005 2D
- 70 74 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7550 1.2960 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0960 1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2550 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4550 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5110 -2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2660 -3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0110 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5850 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7450 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9450 -1.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7580 -4.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0760 -5.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4490 -6.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.7820 -7.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.3150 -6.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6590 -5.2220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -6.6590 -6.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.0320 -5.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.3650 -6.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8980 -6.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2420 -4.9400 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- -9.5520 -6.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4960 -3.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4640 -3.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7800 -6.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6610 -5.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4740 -7.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6740 -7.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6460 -8.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0500 -8.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6170 -9.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1070 -8.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0690 -7.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2370 -5.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0650 -4.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9630 -5.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.6140 -5.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.9470 -6.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4810 -6.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.8240 -4.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.3550 -5.7350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.4000 -4.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6610 -3.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -12.8710 -2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2890 -2.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.9560 -1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.4220 -1.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0790 -3.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9260 -3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5480 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7080 -0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6100 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.9180 0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.7880 1.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.2910 -0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.2590 0.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.4540 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.5520 -2.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2440 -2.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.4070 -4.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.6000 -4.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.5370 -5.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.8100 -4.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4940 -7.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8000 -9.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9050 -9.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9400 -9.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6130 -6.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 11 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 8 1 0 0 0 0
- 8 13 2 0 0 0 0
- 8 28 1 0 0 0 0
- 9 11 1 0 0 0 0
- 9 10 1 0 0 0 0
- 11 12 1 0 0 0 0
- 13 14 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 27 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 18 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 25 1 0 0 0 0
- 20 22 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 23 1 0 0 0 0
- 23 39 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 50 1 0 0 0 0
- 25 26 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 2 0 0 0 0
- 28 36 1 0 0 0 0
- 29 31 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 32 1 0 0 0 0
- 32 34 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 66 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 39 41 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 42 1 0 0 0 0
- 42 44 1 0 0 0 0
- 42 43 1 0 0 0 0
- 42 45 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 47 1 0 0 0 0
- 46 53 1 0 0 0 0
- 46 61 2 0 0 0 0
- 47 49 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 50 1 0 0 0 0
- 50 51 1 0 0 0 0
- 50 52 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 2 0 0 0 0
- 55 56 1 0 0 0 0
- 55 57 1 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 2 0 0 0 0
- 59 60 1 0 0 0 0
- 59 61 1 0 0 0 0
- 61 62 1 0 0 0 0
- 62 64 1 0 0 0 0
- 62 63 1 0 0 0 0
- 62 65 1 0 0 0 0
- 66 67 1 0 0 0 0
- 66 70 2 0 0 0 0
- 67 68 1 0 0 0 0
- 67 69 1 0 0 0 0
- M CHG 1 23 1
- M END
- > <ID>
- Edw_3f
- > <Cathepsin L nM>
- 20000
- > <Cathepsin B nM>
- 20000
- > <FP:MACCS>
- 27 37 49 52 54 62 65 75 77 79 80 82 83 84 85 86 87 90 91 94 95 96 97 98 100 104 105 106 107 108 110 111 117 118 120 121 122 124 125 128 129 131 132 133 134 135 137 138 139 142 144 145 147 148 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Oue12h
- MOE2005 2D
- 41 42 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7940 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1280 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7480 1.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1460 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2480 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9950 2.6090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 4.7950 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4950 2.6120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 8.2480 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1210 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4580 0.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7480 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6950 2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2430 3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1640 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1610 4.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4900 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6170 5.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2800 6.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9900 5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1970 6.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8620 5.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2430 3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3250 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3220 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7520 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5520 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5050 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9070 -3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0050 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6070 -3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7520 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2520 -1.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8540 -2.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0000 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5980 1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 2 0 0 0 0
- 9 12 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 28 1 0 0 0 0
- 12 18 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 19 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 31 1 0 0 0 0
- 17 40 2 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 40 1 0 0 0 0
- 38 39 1 0 0 0 0
- 40 41 1 0 0 0 0
- M END
- > <ID>
- Oue12h
- > <Cathepsin L nM>
- 35700
- > <Cathepsin B nM>
- 18480
- > <FP:MACCS>
- 41 59 64 79 81 82 88 90 91 92 100 110 111 113 117 118 128 129 131 138 139 142 143 145 147 150 151 152 153 154 155 156 157 158 159 161 162 163 164 165
- $$$$
- Ina12e
- MOE2005 2D
- 40 41 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7610 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0220 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4780 2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2390 1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2610 -1.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5220 -2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2830 -3.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5440 -5.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4830 -3.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7390 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4780 2.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9780 2.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7390 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7170 3.9280 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7170 3.9540 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2390 1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2610 -1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5910 -1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9610 1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6310 3.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0690 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5960 -1.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6090 -3.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9090 -1.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6080 -0.9840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0200 2.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3630 1.7880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6000 -0.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5100 -1.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7000 0.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4900 1.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2160 -0.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6690 -2.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3050 -1.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 24 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 25 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 26 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 27 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 12 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 28 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 29 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 14 2 0 0 0 0
- 13 17 2 0 0 0 0
- 13 30 1 0 0 0 0
- 14 18 1 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 19 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 20 1 0 0 0 0
- 17 31 1 0 0 0 0
- 20 32 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 33 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 34 1 0 0 0 0
- 22 36 1 0 0 0 0
- 22 35 1 0 0 0 0
- 22 37 1 0 0 0 0
- 23 39 1 0 0 0 0
- 23 38 1 0 0 0 0
- 23 40 1 0 0 0 0
- M END
- > <ID>
- Ina12e
- > <Cathepsin L nM>
- 15000
- > <Cathepsin B nM>
- 15000
- > <FP:MACCS>
- 42 62 72 74 87 107 109 113 115 125 126 132 134 143 144 145 149 150 152 153 154 155 157 159 160 162 163 164 165
- $$$$
- Ina12d
- MOE2005 2D
- 37 38 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0010 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4990 2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2500 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2500 -1.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5010 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2520 -3.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5020 -5.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4520 -3.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7500 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4990 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9990 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7500 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7480 3.8990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7480 3.9000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2500 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6000 -1.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9500 1.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6020 3.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0980 3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5820 -1.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5820 -3.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9000 -1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6000 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0410 2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3770 1.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8720 -0.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2090 -1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -1.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7000 0.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 23 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 24 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 25 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 26 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 12 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 27 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 28 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 14 2 0 0 0 0
- 13 17 2 0 0 0 0
- 13 29 1 0 0 0 0
- 14 18 1 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 19 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 20 1 0 0 0 0
- 17 30 1 0 0 0 0
- 20 31 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 32 1 0 0 0 0
- 21 33 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 34 1 0 0 0 0
- 22 36 1 0 0 0 0
- 22 35 1 0 0 0 0
- 22 37 1 0 0 0 0
- M END
- > <ID>
- Ina12d
- > <Cathepsin L nM>
- 5190
- > <Cathepsin B nM>
- 15000
- > <FP:MACCS>
- 42 62 72 87 107 109 113 114 115 125 126 132 134 143 144 145 147 150 152 153 154 155 157 159 160 162 163 164 165
- $$$$
- Ina_02
- MOE2005 2D
- 28 29 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7410 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2410 -1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2590 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7590 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0180 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4820 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2230 3.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7230 3.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6160 4.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0180 2.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2770 3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5180 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2770 3.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5360 5.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0360 5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2590 1.2620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7770 3.8500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2950 6.4580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2000 0.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1340 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8340 -2.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2000 -0.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2820 1.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6120 2.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0770 3.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4440 6.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 21 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 22 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 23 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 24 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 12 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 25 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 26 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 14 2 0 0 0 0
- 13 17 2 0 0 0 0
- 13 27 1 0 0 0 0
- 14 18 1 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 19 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 20 1 0 0 0 0
- 17 28 1 0 0 0 0
- M END
- > <ID>
- Ina_02
- > <Cathepsin L nM>
- 1540
- > <Cathepsin B nM>
- 15000
- > <FP:MACCS>
- 42 62 72 87 107 109 113 125 126 132 134 143 144 145 150 152 153 154 155 157 159 162 163 164 165
- $$$$
- Tav_32
- MOE2005 2D
- 67 68 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4830 0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7100 1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8300 1.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4800 2.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7900 1.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5480 -1.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0100 -1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9870 -2.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6650 -0.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0300 1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1760 0.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9910 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4270 -1.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3980 -2.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4030 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8090 -1.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5320 -0.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8950 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4880 1.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0240 1.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5640 2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0640 2.7380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6440 1.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8370 4.0230 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 4.4370 5.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1110 5.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1780 4.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2060 6.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8850 6.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7900 5.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8180 7.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1590 7.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2250 7.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2540 8.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9320 9.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9600 8.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5510 10.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9040 9.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8380 4.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3370 3.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1110 5.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0630 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5630 2.6560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1820 3.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2890 1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2890 1.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7780 1.1590 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 10.8010 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7960 2.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2710 3.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2630 1.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7000 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5520 0.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.0500 -0.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.8480 0.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4220 1.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2870 3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1640 2.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1060 3.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4100 3.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0620 -0.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1500 -0.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7500 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6030 -2.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6540 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4760 -0.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 12 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 19 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 22 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 10 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 21 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 40 2 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 41 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 33 1 0 0 0 0
- 33 35 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 36 1 0 0 0 0
- 36 38 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 39 1 0 0 0 0
- 41 42 2 0 0 0 0
- 41 43 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 47 2 0 0 0 0
- 44 45 1 0 0 0 0
- 44 46 1 0 0 0 0
- 46 48 2 0 0 0 0
- 46 66 1 0 0 0 0
- 48 49 1 0 0 0 0
- 48 62 1 0 0 0 0
- 49 51 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 52 1 0 0 0 0
- 52 57 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 58 1 0 0 0 0
- 53 55 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 56 1 0 0 0 0
- 58 60 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 61 1 0 0 0 0
- 62 63 1 0 0 0 0
- 62 64 1 0 0 0 0
- 64 65 1 0 0 0 0
- 64 66 2 0 0 0 0
- 66 67 1 0 0 0 0
- M CHG 1 48 1
- M END
- > <ID>
- Tav_32
- > <Cathepsin L nM>
- 12920
- > <Cathepsin B nM>
- 12920
- > <FP:MACCS>
- 11 23 38 49 52 53 54 65 66 69 72 74 75 77 79 80 83 90 91 92 94 95 96 97 100 104 106 108 109 110 111 112 114 115 116 117 118 120 121 122 123 124 126 128 129 131 133 135 136 137 138 140 141 142 144 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 164 165
- $$$$
- Tav_35
- MOE2005 2D
- 73 74 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7400 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6620 -0.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6020 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0320 1.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1480 -0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5050 -0.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7000 0.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4900 1.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1310 0.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1990 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.7200 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6280 -1.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5040 -3.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5840 -3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3680 -4.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3240 -4.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3960 -2.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7880 -1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3040 -3.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0700 0.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5560 0.6460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0060 -0.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4780 1.8290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -5.3190 2.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9150 3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.8980 2.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1120 4.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8380 4.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.6410 3.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8550 5.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2740 5.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2570 5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4710 6.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.1970 6.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2510 7.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9350 7.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.1430 6.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.5070 2.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9640 1.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8860 2.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5270 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.0130 0.0230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -10.7510 0.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5760 -1.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.6050 -0.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -12.0320 -1.7280 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- -13.1800 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.2600 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.5900 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.9910 -2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.0500 -1.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.7380 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.8860 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.5000 1.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.8050 1.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.2720 0.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.7730 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.3140 0.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.0010 1.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.2320 1.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.7030 -1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -17.1620 -1.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.4750 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.2440 -1.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.4790 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.1370 -3.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -13.1560 -3.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.7470 -3.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4580 -4.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7820 -2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5850 -2.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 12 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 19 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 22 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 10 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 21 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 40 2 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 41 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 33 1 0 0 0 0
- 33 35 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 36 1 0 0 0 0
- 36 38 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 39 1 0 0 0 0
- 41 42 2 0 0 0 0
- 41 43 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 47 2 0 0 0 0
- 44 45 1 0 0 0 0
- 44 46 1 0 0 0 0
- 46 48 2 0 0 0 0
- 46 72 1 0 0 0 0
- 48 49 1 0 0 0 0
- 48 68 1 0 0 0 0
- 49 51 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 67 1 0 0 0 0
- 51 53 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 54 1 0 0 0 0
- 54 59 1 0 0 0 0
- 54 55 1 0 0 0 0
- 54 63 1 0 0 0 0
- 55 57 1 0 0 0 0
- 55 56 1 0 0 0 0
- 55 58 1 0 0 0 0
- 59 61 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 62 1 0 0 0 0
- 63 65 1 0 0 0 0
- 63 64 1 0 0 0 0
- 63 66 1 0 0 0 0
- 68 69 1 0 0 0 0
- 68 70 1 0 0 0 0
- 70 71 1 0 0 0 0
- 70 72 2 0 0 0 0
- 72 73 1 0 0 0 0
- M CHG 1 48 1
- M END
- > <ID>
- Tav_35
- > <Cathepsin L nM>
- 11360
- > <Cathepsin B nM>
- 12780
- > <FP:MACCS>
- 11 23 38 49 52 53 54 65 66 69 72 74 75 77 79 80 83 90 91 92 94 95 96 97 100 104 106 108 109 110 111 112 114 115 116 117 118 120 121 122 123 124 126 128 129 131 133 135 136 137 138 140 141 142 144 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 164 165
- $$$$
- Tav_29
- MOE2005 2D
- 58 59 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2160 1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2380 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7460 0.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2300 0.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2840 2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1780 -0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5490 -0.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1200 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4340 -1.8710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1400 0.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5680 -1.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.7140 1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.7450 0.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9120 1.6240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6360 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8350 3.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5740 4.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1380 2.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0600 2.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0760 4.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7380 1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1460 0.3790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3090 -0.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6000 0.0100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 4.7520 -0.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0080 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0890 -0.9110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7100 -2.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9620 -2.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2600 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8810 -3.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3700 -3.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4500 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0710 -4.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3240 -5.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4640 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4870 -5.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1840 -5.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7840 2.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6460 1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2380 2.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1000 0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1460 1.7920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8200 2.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6000 1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5080 -0.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7530 2.3830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 11.6740 3.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.0220 1.5830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 14.4150 2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8600 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5300 2.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.9700 3.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6540 0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4220 -0.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1570 0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5170 -0.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 12 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 19 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 22 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 10 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 21 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 40 2 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 41 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 33 1 0 0 0 0
- 33 35 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 36 1 0 0 0 0
- 36 38 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 39 1 0 0 0 0
- 41 42 2 0 0 0 0
- 41 43 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 47 2 0 0 0 0
- 44 45 1 0 0 0 0
- 44 46 1 0 0 0 0
- 46 48 2 0 0 0 0
- 46 57 1 0 0 0 0
- 48 49 1 0 0 0 0
- 48 50 1 0 0 0 0
- 50 51 1 0 0 0 0
- 50 55 1 0 0 0 0
- 51 53 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 54 1 0 0 0 0
- 55 56 1 0 0 0 0
- 55 57 2 0 0 0 0
- 57 58 1 0 0 0 0
- M CHG 1 48 1
- M END
- > <ID>
- Tav_29
- > <Cathepsin L nM>
- 129.2
- > <Cathepsin B nM>
- 12631
- > <FP:MACCS>
- 11 23 38 43 49 52 53 65 66 69 72 75 77 79 80 83 90 91 92 93 94 95 96 97 104 106 108 109 110 111 112 114 115 116 117 118 120 121 122 123 124 126 128 129 131 133 135 136 137 140 141 142 146 147 148 149 151 152 153 154 155 156 157 158 159 160 161 162 164 165
- $$$$
- Tav_30
- MOE2005 2D
- 61 62 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4840 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7110 1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8310 1.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4820 2.6860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7890 1.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5500 -1.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0090 -1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9890 -2.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6660 -0.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0310 1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1760 0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8950 0.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4890 1.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0240 1.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4020 -0.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5320 -0.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8080 -1.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9910 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4260 -1.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3960 -2.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5620 2.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0620 2.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6430 1.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8340 4.0260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 4.4340 5.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1080 5.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1750 4.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2020 6.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8800 6.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7860 5.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8130 7.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1530 7.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2210 7.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2480 8.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9260 9.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9550 8.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5440 10.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8980 9.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8350 4.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3340 3.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1070 5.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0610 2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5610 2.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1790 3.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2880 1.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2880 1.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7770 1.1660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 10.8000 2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7940 2.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2690 3.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2610 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.9910 0.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4310 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5320 3.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0630 -0.3070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1500 -0.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7510 -1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6040 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6540 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4760 -0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 12 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 19 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 22 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 10 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 21 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 40 2 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 41 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 33 1 0 0 0 0
- 33 35 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 36 1 0 0 0 0
- 36 38 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 39 1 0 0 0 0
- 41 42 2 0 0 0 0
- 41 43 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 47 2 0 0 0 0
- 44 45 1 0 0 0 0
- 44 46 1 0 0 0 0
- 46 48 2 0 0 0 0
- 46 60 1 0 0 0 0
- 48 49 1 0 0 0 0
- 48 56 1 0 0 0 0
- 49 51 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 52 1 0 0 0 0
- 52 54 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 55 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 58 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 60 2 0 0 0 0
- 60 61 1 0 0 0 0
- M CHG 1 48 1
- M END
- > <ID>
- Tav_30
- > <Cathepsin L nM>
- 12480
- > <Cathepsin B nM>
- 12480
- > <FP:MACCS>
- 11 23 38 49 52 53 54 65 66 69 72 75 77 79 80 83 90 91 92 94 95 96 97 100 104 106 108 109 110 111 112 114 115 116 117 118 120 121 122 123 124 126 128 129 131 133 135 136 137 138 140 141 142 144 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 164 165
- $$$$
- Tav_31
- MOE2005 2D
- 64 65 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7520 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6630 -0.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5980 0.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0230 1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1510 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5020 1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7000 -0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4990 -0.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1270 0.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2100 1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.3750 -2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7710 -1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2760 -3.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6160 -3.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2850 -4.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4080 -4.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7420 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6440 -1.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5350 -3.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0620 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5500 0.6970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0100 -0.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4610 1.8880 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 5.3020 2.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8850 3.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8740 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0730 4.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7970 4.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6090 3.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8080 5.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2210 5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2100 5.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4090 6.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1320 7.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0850 6.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8620 7.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1790 7.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4860 2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9490 1.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8600 2.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5240 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0120 0.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7410 1.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5880 -1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6130 -0.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0470 -1.6170 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 13.1860 -0.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0350 0.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.6010 -1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2020 -2.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.7330 -1.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0000 -0.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9110 0.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0900 1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6900 2.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7310 0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.1670 -3.1120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 13.1910 -3.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7820 -3.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5030 -4.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8060 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6100 -2.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 12 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 19 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 22 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 10 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 21 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 40 2 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 41 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 33 1 0 0 0 0
- 33 35 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 36 1 0 0 0 0
- 36 38 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 39 1 0 0 0 0
- 41 42 2 0 0 0 0
- 41 43 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 47 2 0 0 0 0
- 44 45 1 0 0 0 0
- 44 46 1 0 0 0 0
- 46 48 2 0 0 0 0
- 46 63 1 0 0 0 0
- 48 49 1 0 0 0 0
- 48 59 1 0 0 0 0
- 49 51 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 55 1 0 0 0 0
- 51 53 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 54 1 0 0 0 0
- 55 57 1 0 0 0 0
- 55 56 1 0 0 0 0
- 55 58 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 61 1 0 0 0 0
- 61 62 1 0 0 0 0
- 61 63 2 0 0 0 0
- 63 64 1 0 0 0 0
- M CHG 1 48 1
- M END
- > <ID>
- Tav_31
- > <Cathepsin L nM>
- 12420
- > <Cathepsin B nM>
- 12422
- > <FP:MACCS>
- 11 23 38 49 52 53 54 65 66 69 72 74 75 77 79 80 83 90 91 92 94 95 96 97 104 106 108 109 110 111 112 114 115 116 117 118 120 121 122 123 124 126 128 129 131 133 135 136 137 140 141 142 144 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 164 165
- $$$$
- Tav_13
- MOE2005 2D
- 58 59 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7460 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6630 -0.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 0.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0270 1.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1490 -0.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4960 1.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7000 0.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5020 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1290 0.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2040 1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.3850 -2.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7800 -1.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2900 -3.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 -3.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.3050 -4.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3880 -4.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7310 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6360 -1.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5190 -3.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0660 0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5530 0.6710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0080 -0.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4700 1.8580 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 5.3110 2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9010 3.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8860 2.6040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0930 4.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8180 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6250 3.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8320 5.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2480 5.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2340 5.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4400 6.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1650 7.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1150 6.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8990 7.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2160 7.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4970 2.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9560 1.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8740 2.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5260 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0120 0.0690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7460 1.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5820 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6090 -0.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0390 -1.6740 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 13.1830 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.9590 -1.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0980 0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4070 0.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.1520 -3.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 13.1730 -3.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7640 -3.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4800 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7940 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5970 -2.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 12 1 0 0 0 0
- 1 11 1 0 0 0 0
- 1 7 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 13 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 19 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 22 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 10 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 21 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 40 2 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 41 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 33 1 0 0 0 0
- 33 35 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 36 1 0 0 0 0
- 36 38 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 39 1 0 0 0 0
- 41 42 2 0 0 0 0
- 41 43 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 47 2 0 0 0 0
- 44 45 1 0 0 0 0
- 44 46 1 0 0 0 0
- 46 48 2 0 0 0 0
- 46 57 1 0 0 0 0
- 48 49 1 0 0 0 0
- 48 53 1 0 0 0 0
- 49 51 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 52 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 1 0 0 0 0
- 55 56 1 0 0 0 0
- 55 57 2 0 0 0 0
- 57 58 1 0 0 0 0
- M CHG 1 48 1
- M END
- > <ID>
- Tav_13
- > <Cathepsin L nM>
- 12400
- > <Cathepsin B nM>
- 12400
- > <FP:MACCS>
- 11 23 38 49 52 53 54 65 66 69 72 75 77 79 80 83 90 91 92 93 94 95 96 97 104 106 108 109 110 111 112 114 115 116 117 118 120 121 122 123 124 126 128 129 131 133 135 136 137 140 141 142 144 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 164 165
- $$$$
- Ryd_19
- MOE2005 2D
- 50 50 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7560 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0050 -2.7400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 3.3250 -4.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4640 -3.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8180 -5.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1640 -3.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5130 -2.5910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9100 -3.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0290 -4.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7390 -5.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1420 -5.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1330 -3.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2090 -4.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0040 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5330 -0.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4700 -0.8050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 6.0000 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9430 0.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2560 1.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9980 1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8460 2.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5270 3.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6670 3.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1510 4.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3880 2.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4670 1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2230 0.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6420 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7100 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7810 -1.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4720 -1.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8490 -3.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9390 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9370 0.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8790 -2.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9140 -1.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0660 -2.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4100 -2.5340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6110 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3490 -4.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.8180 -4.5680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2880 -5.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1010 -6.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2530 -7.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7570 -6.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5140 -7.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9320 -6.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0010 -5.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3510 -5.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 8 1 0 0 0 0
- 3 8 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 13 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 12 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 32 1 0 0 0 0
- 17 32 1 0 0 0 0
- 17 34 1 0 0 0 0
- 17 31 1 0 0 0 0
- 17 18 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 21 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 27 1 0 0 0 0
- 23 25 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 26 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 32 33 1 0 0 0 0
- 34 35 2 0 0 0 0
- 34 39 1 0 0 0 0
- 36 39 1 0 0 0 0
- 36 41 1 0 0 0 0
- 36 38 1 0 0 0 0
- 36 37 1 0 0 0 0
- 39 40 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 50 2 0 0 0 0
- 42 43 1 0 0 0 0
- 43 45 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 46 1 0 0 0 0
- 46 48 1 0 0 0 0
- 46 47 1 0 0 0 0
- 46 49 1 0 0 0 0
- M END
- > <ID>
- Ryd_19
- > <Cathepsin L nM>
- 8000
- > <Cathepsin B nM>
- 10600
- > <FP:MACCS>
- 41 54 74 75 77 79 82 83 85 90 91 92 95 96 100 104 108 109 110 111 114 115 117 121 122 123 126 128 129 131 132 136 137 138 140 141 142 146 147 148 149 150 151 153 154 155 156 157 158 159 160 161 164 165
- $$$$
- Tri18e
- MOE2005 2D
- 42 43 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7590 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5170 2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4310 1.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4420 3.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7760 3.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4240 3.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5340 5.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7930 6.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2930 6.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5900 5.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0340 5.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8030 7.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9830 7.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2210 9.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4910 8.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2860 9.6630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2560 9.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.7950 8.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1980 9.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9780 7.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8050 6.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9850 6.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2230 5.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5110 5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2540 4.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2880 4.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0520 7.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5520 7.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3100 9.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2930 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6860 5.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7930 6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3860 5.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5520 7.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0520 7.7340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6450 6.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6580 8.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8100 9.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4170 10.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3100 9.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7170 10.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 12 2 0 0 0 0
- 9 13 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 25 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 28 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 27 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 2 0 0 0 0
- 29 31 1 0 0 0 0
- 29 41 2 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 39 2 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 41 1 0 0 0 0
- 41 42 1 0 0 0 0
- M END
- > <ID>
- Tri18e
- > <Cathepsin L nM>
- 45000
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 41 54 66 79 82 84 90 91 92 95 100 104 110 111 112 117 118 128 129 131 133 135 136 142 145 147 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Gau_18
- MOE2005 2D
- 60 62 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2540 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7540 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7460 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2460 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 5.2460 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9450 -2.0600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9930 -2.6140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5480 -0.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2540 1.2850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7540 1.2800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- 7.5070 2.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0070 2.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7610 3.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0010 4.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4310 6.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 0.0040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5140 5.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0660 5.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6190 5.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 -0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9960 -1.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0040 1.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5040 1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4960 -1.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0000 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7460 -1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7540 1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2540 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0000 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2460 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.5000 -0.0450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8560 2.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1560 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1440 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8440 -2.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9000 1.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6560 2.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1540 2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5610 3.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1730 5.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0500 3.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4440 7.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6220 7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9360 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7050 -1.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7040 1.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5070 2.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9040 1.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8960 -1.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4930 -2.7290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6960 -1.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.1440 -2.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.1560 2.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8560 2.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8440 -2.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 19 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 37 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 38 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 39 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 40 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 41 1 1 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 42 1 0 0 0 0
- 13 23 1 6 0 0 0
- 13 14 1 0 0 0 0
- 13 43 1 1 0 0 0
- 14 15 2 0 0 0 0
- 14 16 1 0 0 0 0
- 16 20 1 0 0 0 0
- 16 44 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 45 1 0 0 0 0
- 17 46 1 0 0 0 0
- 17 18 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 47 1 0 0 0 0
- 18 48 1 0 0 0 0
- 20 21 1 0 0 0 0
- 21 22 3 0 0 0 0
- 23 49 1 0 0 0 0
- 23 26 1 0 0 0 0
- 23 50 1 0 0 0 0
- 24 26 2 0 0 0 0
- 25 26 2 0 0 0 0
- 26 27 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 28 52 1 0 0 0 0
- 28 51 1 0 0 0 0
- 28 53 1 0 0 0 0
- 29 55 1 0 0 0 0
- 29 54 1 0 0 0 0
- 29 56 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 32 2 0 0 0 0
- 31 35 2 0 0 0 0
- 31 57 1 0 0 0 0
- 32 58 1 0 0 0 0
- 32 33 1 0 0 0 0
- 33 34 2 0 0 0 0
- 33 59 1 0 0 0 0
- 34 35 1 0 0 0 0
- 34 36 1 0 0 0 0
- 35 60 1 0 0 0 0
- M END
- > <ID>
- Gau_18
- > <Cathepsin L nM>
- 10000
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 22 41 42 51 54 55 58 60 61 66 67 73 74 79 81 87 88 90 92 95 97 102 104 106 107 110 111 112 116 117 124 125 130 131 132 133 134 136 142 145 146 147 148 149 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Hir13f
- MOE2005 2D
- 71 73 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0940 1.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2580 -1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4580 -1.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5160 -2.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2740 -3.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7740 -3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7840 -5.3740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2740 -3.8640 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7650 -2.3740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0160 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5770 -3.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7420 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9420 -1.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7580 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2580 1.2850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0160 2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5550 0.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0160 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3200 3.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7230 2.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5030 3.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3290 4.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5100 4.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7470 5.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0350 5.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8120 6.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2690 6.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7310 4.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3280 5.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5480 4.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7220 3.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3040 2.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5410 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7580 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2580 1.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0380 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 5.2420 -1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9840 -2.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2260 -3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1900 -3.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6190 -4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2610 -4.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9080 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8980 -3.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3270 -0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3180 -2.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6000 1.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8640 2.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 -0.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 -0.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2420 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2580 1.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6230 -2.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7310 -3.7280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0350 -2.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4020 -3.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7680 -4.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2730 -5.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.8610 -4.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2630 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6210 -2.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3200 -3.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5960 -2.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.9210 -1.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5490 -5.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3550 -5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6670 -6.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7430 -4.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7320 -1.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 16 1 0 0 0 0
- 1 14 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 12 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 20 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 18 33 1 0 0 0 0
- 18 21 1 0 0 0 0
- 18 36 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 24 27 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 27 30 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 30 33 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 51 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 50 1 0 0 0 0
- 38 49 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 52 1 0 0 0 0
- 39 47 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 48 1 0 0 0 0
- 40 45 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 46 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 54 2 0 0 0 0
- 53 55 2 0 0 0 0
- 53 71 1 0 0 0 0
- 55 56 1 0 0 0 0
- 56 57 2 0 0 0 0
- 57 58 1 0 0 0 0
- 57 71 1 0 0 0 0
- 58 63 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 67 1 0 0 0 0
- 59 61 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 62 1 0 0 0 0
- 63 65 1 0 0 0 0
- 63 64 1 0 0 0 0
- 63 66 1 0 0 0 0
- 67 69 1 0 0 0 0
- 67 68 1 0 0 0 0
- 67 70 1 0 0 0 0
- M END
- > <ID>
- Hir13f
- > <Cathepsin L nM>
- 10000
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 42 52 54 57 65 66 72 74 79 80 83 90 91 92 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 124 125 126 128 129 131 133 134 136 137 140 141 142 143 145 146 147 149 151 152 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Rob28a
- MOE2005 2D
- 50 52 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3000 -0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 0.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3000 -2.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8980 -0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4950 0.7540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2990 -0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8970 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8960 -2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5960 -3.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2980 -2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1960 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4960 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1970 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4950 -0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7950 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3950 4.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6930 2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3930 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0950 3.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0940 2.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6940 3.7430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -12.9930 4.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7710 0.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7720 0.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5970 1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1270 -1.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6690 -1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5990 1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.9350 -2.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5960 -4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2580 -2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4970 3.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1580 2.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4940 -1.9540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8330 -0.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.6240 5.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.1670 5.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.1020 1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.8740 2.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.1640 0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.6210 0.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.6860 4.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9140 3.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.3940 5.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.0320 5.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5920 3.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 28 1 0 0 0 0
- 1 27 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 3 5 1 0 0 0 0
- 3 29 1 0 0 0 0
- 5 30 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 31 1 0 0 0 0
- 6 7 3 0 0 0 0
- 8 9 1 0 0 0 0
- 8 13 2 0 0 0 0
- 9 10 2 0 0 0 0
- 9 32 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 14 1 0 0 0 0
- 11 12 2 0 0 0 0
- 11 33 1 0 0 0 0
- 12 34 1 0 0 0 0
- 12 13 1 0 0 0 0
- 13 35 1 0 0 0 0
- 14 16 2 0 0 0 0
- 14 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 18 2 0 0 0 0
- 15 36 1 0 0 0 0
- 16 37 1 0 0 0 0
- 17 38 1 0 0 0 0
- 17 19 2 0 0 0 0
- 18 19 1 0 0 0 0
- 18 24 1 0 0 0 0
- 19 39 1 0 0 0 0
- 20 25 1 0 0 0 0
- 20 40 1 0 0 0 0
- 20 41 1 0 0 0 0
- 20 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 42 1 0 0 0 0
- 21 25 1 0 0 0 0
- 21 43 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 44 1 0 0 0 0
- 22 45 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 46 1 0 0 0 0
- 23 47 1 0 0 0 0
- 25 26 1 0 0 0 0
- 26 49 1 0 0 0 0
- 26 48 1 0 0 0 0
- 26 50 1 0 0 0 0
- M END
- > <ID>
- Rob28a
- > <Cathepsin L nM>
- 10000
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 41 62 75 79 82 85 86 92 93 98 100 104 110 111 115 116 117 118 120 121 122 125 128 129 132 133 135 137 138 142 145 147 148 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Rob28c
- MOE2005 2D
- 59 61 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 1.3020 -0.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 0.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3090 -2.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9000 -0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4920 0.7780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2960 -0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8940 -0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8880 -2.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5850 -3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2900 -2.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1960 -0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4920 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2020 1.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8000 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5050 2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4110 4.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.7010 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3990 1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1090 3.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1030 2.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -11.7070 3.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -13.0090 4.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0060 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2900 2.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2830 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0390 0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5930 1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1330 -1.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6760 -1.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6030 1.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.9240 -2.8710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5800 -4.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2480 -2.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8310 -0.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4870 -1.9780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1660 2.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5100 3.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.6440 5.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.1870 5.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.1060 1.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.8840 2.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.1660 0.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.6230 0.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7040 4.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9260 3.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.4140 5.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.0510 5.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.6050 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1870 1.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4220 2.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7050 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4700 2.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4830 3.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2780 4.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0830 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 30 1 0 0 0 0
- 1 27 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 3 5 1 0 0 0 0
- 3 31 1 0 0 0 0
- 5 32 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 33 1 0 0 0 0
- 6 7 3 0 0 0 0
- 8 9 1 0 0 0 0
- 8 13 2 0 0 0 0
- 9 10 2 0 0 0 0
- 9 34 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 14 1 0 0 0 0
- 11 12 2 0 0 0 0
- 11 35 1 0 0 0 0
- 12 36 1 0 0 0 0
- 12 13 1 0 0 0 0
- 13 37 1 0 0 0 0
- 14 16 2 0 0 0 0
- 14 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 18 2 0 0 0 0
- 15 38 1 0 0 0 0
- 16 39 1 0 0 0 0
- 17 40 1 0 0 0 0
- 17 19 2 0 0 0 0
- 18 19 1 0 0 0 0
- 18 24 1 0 0 0 0
- 19 41 1 0 0 0 0
- 20 25 1 0 0 0 0
- 20 42 1 0 0 0 0
- 20 43 1 0 0 0 0
- 20 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 44 1 0 0 0 0
- 21 25 1 0 0 0 0
- 21 45 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 46 1 0 0 0 0
- 22 47 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 48 1 0 0 0 0
- 23 49 1 0 0 0 0
- 25 26 1 0 0 0 0
- 26 51 1 0 0 0 0
- 26 50 1 0 0 0 0
- 26 52 1 0 0 0 0
- 27 53 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 54 1 0 0 0 0
- 28 55 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 56 1 0 0 0 0
- 29 58 1 0 0 0 0
- 29 57 1 0 0 0 0
- 29 59 1 0 0 0 0
- M END
- > <ID>
- Rob28c
- > <Cathepsin L nM>
- 10000
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 41 62 75 79 82 85 86 90 91 92 93 98 100 110 111 114 115 116 117 118 120 121 122 125 128 129 133 135 137 138 142 145 147 148 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Rob_14
- MOE2005 2D
- 73 75 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5990 -1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2980 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5970 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5970 4.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5960 6.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8970 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8980 2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5990 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4940 -2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4950 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6910 -2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3910 -4.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0920 -3.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3920 -1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0920 -2.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6900 -3.7540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9890 -4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0380 -5.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2880 -3.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5880 -3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5390 -2.4550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1810 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4100 -2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9980 -0.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6380 -0.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1990 -2.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3390 -2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5000 -3.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3010 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1000 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2590 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0080 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7790 3.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 -1.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9370 2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5990 4.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2610 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4940 -3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1560 -2.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4960 1.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8340 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.1010 -1.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8720 -2.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6190 -5.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1620 -5.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6810 -4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9100 -3.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1640 -0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6210 -0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2170 -5.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3740 -4.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.5180 -5.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6370 -6.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5580 -4.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8870 -3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.6270 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9880 -1.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1390 -1.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.3390 -2.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 35 1 6 0 0 0
- 1 12 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 2 1 1 0 0 0
- 2 36 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 37 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 39 1 0 0 0 0
- 3 38 1 0 0 0 0
- 3 40 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 41 1 0 0 0 0
- 5 43 1 0 0 0 0
- 5 42 1 0 0 0 0
- 5 44 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 7 45 1 0 0 0 0
- 9 46 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 47 1 0 0 0 0
- 10 11 3 0 0 0 0
- 12 13 1 0 0 0 0
- 12 17 2 0 0 0 0
- 13 14 2 0 0 0 0
- 13 48 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 18 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 49 1 0 0 0 0
- 16 50 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 51 1 0 0 0 0
- 18 20 2 0 0 0 0
- 18 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 2 0 0 0 0
- 19 52 1 0 0 0 0
- 20 53 1 0 0 0 0
- 21 54 1 0 0 0 0
- 21 23 2 0 0 0 0
- 22 23 1 0 0 0 0
- 22 28 1 0 0 0 0
- 23 55 1 0 0 0 0
- 24 29 1 0 0 0 0
- 24 56 1 0 0 0 0
- 24 57 1 0 0 0 0
- 24 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 58 1 0 0 0 0
- 25 29 1 0 0 0 0
- 25 59 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 60 1 0 0 0 0
- 26 61 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 62 1 0 0 0 0
- 27 63 1 0 0 0 0
- 29 30 1 0 0 0 0
- 30 64 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 65 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 67 1 0 0 0 0
- 31 66 1 0 0 0 0
- 31 68 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 34 1 0 0 0 0
- 33 70 1 0 0 0 0
- 33 69 1 0 0 0 0
- 33 71 1 0 0 0 0
- 34 72 1 0 0 0 0
- 34 73 1 0 0 0 0
- M END
- > <ID>
- Rob_14
- > <Cathepsin L nM>
- 10000
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 41 62 66 74 75 79 82 84 85 86 90 91 92 98 100 104 108 110 111 112 115 117 118 120 121 122 125 128 129 131 133 135 137 138 141 142 145 147 148 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Rob_29
- MOE2005 2D
- 45 46 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -0.7610 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0220 -2.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2610 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7390 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0220 2.5980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2390 1.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7170 3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0440 5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8060 6.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2390 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7610 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2610 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7390 -1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7610 1.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2610 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2390 -1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7390 -1.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3630 -1.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9800 -2.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0560 -1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6310 -3.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9880 -3.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4610 -1.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9560 0.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.5910 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0440 -0.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2220 2.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6420 3.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6290 4.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6300 -2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3700 2.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6700 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3300 -2.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1700 2.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8700 2.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2000 -0.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8300 -2.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1300 -2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 24 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 25 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 26 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 28 1 0 0 0 0
- 3 27 1 0 0 0 0
- 3 29 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 30 1 0 0 0 0
- 5 32 1 0 0 0 0
- 5 31 1 0 0 0 0
- 5 33 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 7 34 1 0 0 0 0
- 9 35 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 36 1 0 0 0 0
- 10 11 3 0 0 0 0
- 12 13 1 0 0 0 0
- 12 15 2 0 0 0 0
- 13 16 2 0 0 0 0
- 13 37 1 0 0 0 0
- 14 17 2 0 0 0 0
- 14 38 1 0 0 0 0
- 14 15 1 0 0 0 0
- 15 39 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 40 1 0 0 0 0
- 17 18 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 41 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 42 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 43 1 0 0 0 0
- 22 44 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 45 1 0 0 0 0
- M END
- > <ID>
- Rob_29
- > <Cathepsin L nM>
- 10000
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 41 62 74 79 82 90 92 100 110 111 115 117 125 128 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Rob_30
- MOE2005 2D
- 49 50 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 0.0020 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2940 -3.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2960 -2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5960 -1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3000 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3020 2.2480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6020 2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6050 4.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6070 5.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2980 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8960 0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8940 2.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5940 3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2960 2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7960 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4980 -2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1980 -1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4940 0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0970 -2.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0990 -3.7360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3940 -1.4840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1840 -1.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4140 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4940 -3.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2920 -4.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0940 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3350 -2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9970 -0.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6360 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1940 -2.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2640 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0110 1.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7850 3.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6000 -1.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9320 2.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5920 4.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2560 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8330 0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5000 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1600 -2.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4920 1.9600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4350 -2.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3930 -0.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 27 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 28 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 29 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 31 1 0 0 0 0
- 3 30 1 0 0 0 0
- 3 32 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 33 1 0 0 0 0
- 5 35 1 0 0 0 0
- 5 34 1 0 0 0 0
- 5 36 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 7 37 1 0 0 0 0
- 9 38 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 39 1 0 0 0 0
- 10 11 3 0 0 0 0
- 12 13 1 0 0 0 0
- 12 17 2 0 0 0 0
- 13 14 2 0 0 0 0
- 13 40 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 18 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 41 1 0 0 0 0
- 16 42 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 43 1 0 0 0 0
- 18 22 2 0 0 0 0
- 18 23 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 44 1 0 0 0 0
- 19 23 2 0 0 0 0
- 20 21 2 0 0 0 0
- 20 24 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 45 1 0 0 0 0
- 22 46 1 0 0 0 0
- 23 47 1 0 0 0 0
- 24 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 26 48 1 0 0 0 0
- 26 49 1 0 0 0 0
- M END
- > <ID>
- Rob_30
- > <Cathepsin L nM>
- 10000
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 41 62 74 79 82 84 90 92 100 110 111 115 117 125 128 131 136 142 145 149 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Rob_31
- MOE2005 2D
- 51 52 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 0.0080 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2780 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2870 -2.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5900 -1.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3030 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3110 2.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6140 2.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6230 4.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6310 5.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2950 0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8930 0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8850 2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5820 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2870 2.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8020 -1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5070 -2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2040 -1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4910 0.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4080 -2.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1050 -2.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8480 -0.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3620 -3.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1890 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4250 -2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4780 -3.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2720 -4.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0790 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3260 -2.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9960 -0.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6320 -0.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1840 -2.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2750 2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0190 1.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7970 3.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6050 -1.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9210 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5750 4.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2440 2.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8300 0.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5140 -3.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1680 -2.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4840 1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8140 -3.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4510 -3.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0030 -1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 28 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 29 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 30 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 32 1 0 0 0 0
- 3 31 1 0 0 0 0
- 3 33 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 34 1 0 0 0 0
- 5 36 1 0 0 0 0
- 5 35 1 0 0 0 0
- 5 37 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 7 38 1 0 0 0 0
- 9 39 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 40 1 0 0 0 0
- 10 11 3 0 0 0 0
- 12 13 1 0 0 0 0
- 12 17 2 0 0 0 0
- 13 14 2 0 0 0 0
- 13 41 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 18 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 42 1 0 0 0 0
- 16 43 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 44 1 0 0 0 0
- 18 22 2 0 0 0 0
- 18 23 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 45 1 0 0 0 0
- 19 23 2 0 0 0 0
- 20 21 2 0 0 0 0
- 20 25 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 46 1 0 0 0 0
- 22 47 1 0 0 0 0
- 23 48 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 50 1 0 0 0 0
- 24 49 1 0 0 0 0
- 24 51 1 0 0 0 0
- 25 26 2 0 0 0 0
- 25 27 2 0 0 0 0
- M END
- > <ID>
- Rob_31
- > <Cathepsin L nM>
- 10000
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 41 51 55 58 59 60 61 62 64 67 73 74 79 81 82 88 90 92 93 100 102 110 111 112 115 117 124 125 128 130 136 141 142 145 146 148 149 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Rob_50
- MOE2005 2D
- 74 76 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -0.0100 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3240 3.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3140 2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6080 1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2940 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2840 -2.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5780 -3.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5680 -4.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5580 -6.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3040 -0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9020 -0.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9120 -2.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6180 -2.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3140 -2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4800 2.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1860 1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5000 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7840 1.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6760 2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3620 4.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0680 3.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3820 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0780 2.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6660 3.8290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9600 4.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9500 6.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2640 3.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5580 4.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8520 5.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7990 5.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.3170 3.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0390 0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1730 1.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3930 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1240 3.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3320 4.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5240 3.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3530 2.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2150 2.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6430 0.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0010 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2410 -2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9960 -1.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7580 -3.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5900 1.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9550 -2.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6260 -4.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2790 -2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4720 3.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1430 2.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5080 -1.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8370 -0.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0940 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8560 2.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5840 5.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1270 5.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6500 4.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8880 3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1600 0.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6170 0.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.1550 4.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.8870 5.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.5480 5.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.3170 6.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1920 6.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7640 5.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.2810 2.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.9240 2.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8340 3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 37 1 1 0 0 0
- 1 12 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 2 1 6 0 0 0
- 2 38 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 39 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 41 1 0 0 0 0
- 3 40 1 0 0 0 0
- 3 42 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 43 1 0 0 0 0
- 5 45 1 0 0 0 0
- 5 44 1 0 0 0 0
- 5 46 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 7 47 1 0 0 0 0
- 9 48 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 49 1 0 0 0 0
- 10 11 3 0 0 0 0
- 12 13 1 0 0 0 0
- 12 17 2 0 0 0 0
- 13 14 2 0 0 0 0
- 13 50 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 18 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 51 1 0 0 0 0
- 16 52 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 53 1 0 0 0 0
- 18 20 2 0 0 0 0
- 18 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 2 0 0 0 0
- 19 54 1 0 0 0 0
- 20 55 1 0 0 0 0
- 21 56 1 0 0 0 0
- 21 23 2 0 0 0 0
- 22 23 1 0 0 0 0
- 22 28 1 0 0 0 0
- 23 57 1 0 0 0 0
- 24 29 1 0 0 0 0
- 24 58 1 0 0 0 0
- 24 59 1 0 0 0 0
- 24 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 60 1 0 0 0 0
- 25 29 1 0 0 0 0
- 25 61 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 62 1 0 0 0 0
- 26 63 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 64 1 0 0 0 0
- 27 65 1 0 0 0 0
- 29 30 1 0 0 0 0
- 30 31 2 0 0 0 0
- 30 32 1 0 0 0 0
- 32 33 1 0 0 0 0
- 33 35 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 36 1 0 0 0 0
- 34 67 1 0 0 0 0
- 34 66 1 0 0 0 0
- 34 68 1 0 0 0 0
- 35 70 1 0 0 0 0
- 35 69 1 0 0 0 0
- 35 71 1 0 0 0 0
- 36 73 1 0 0 0 0
- 36 72 1 0 0 0 0
- 36 74 1 0 0 0 0
- M END
- > <ID>
- Rob_50
- > <Cathepsin L nM>
- 10000
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 23 41 62 66 74 75 79 82 85 86 90 92 98 100 106 110 111 112 115 117 118 120 121 122 123 125 126 128 129 133 135 136 137 138 141 142 145 146 147 148 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Oue13b
- MOE2005 2D
- 46 47 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7920 1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1280 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7490 -1.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1490 -2.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2490 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9980 -2.6020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -4.7980 -2.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0000 -0.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4980 -2.6020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -8.2490 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.1220 -0.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.4580 -0.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8980 -1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2480 -3.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1670 -3.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1660 -4.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4970 -5.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.6240 -5.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.2880 -6.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9970 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2050 -6.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.8690 -5.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2480 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3290 -3.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3280 -4.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2490 -1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.9980 -2.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.3980 -3.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.4980 -2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.0980 -3.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2490 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.4490 -1.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2510 1.2910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -15.7510 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.7520 2.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.9510 1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.7500 0.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.0000 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4010 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7490 -1.3050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7480 -2.8050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7500 0.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 2 0 0 0 0
- 9 12 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 26 1 0 0 0 0
- 12 16 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 17 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 44 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 20 1 0 0 0 0
- 20 22 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 23 1 0 0 0 0
- 23 25 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 26 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 28 1 0 0 0 0
- 29 44 1 0 0 0 0
- 29 42 2 0 0 0 0
- 29 30 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 32 2 0 0 0 0
- 32 34 1 0 0 0 0
- 32 33 1 0 0 0 0
- 34 36 2 0 0 0 0
- 34 35 1 0 0 0 0
- 36 42 1 0 0 0 0
- 36 37 1 0 0 0 0
- 37 38 1 0 0 0 0
- 38 40 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 41 1 0 0 0 0
- 42 43 1 0 0 0 0
- 44 45 2 0 0 0 0
- 44 46 2 0 0 0 0
- M END
- > <ID>
- Oue13b
- > <Cathepsin L nM>
- 3700
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 41 51 55 58 59 60 61 64 67 73 79 81 82 88 90 91 92 93 100 102 110 111 112 117 118 124 128 129 130 132 136 138 142 145 146 147 148 150 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Bla_17
- MOE2005 2D
- 53 54 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.7600 -1.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7400 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4800 2.6090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0450 0.5640 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5640 2.0450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2600 -1.2820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -3.0190 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5190 -2.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2790 -3.8800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0390 -5.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2990 -6.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5580 -7.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2400 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2600 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2400 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7400 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7600 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2600 1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7600 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2600 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2400 -1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7400 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0190 2.5300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9800 -2.6660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1680 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6600 -2.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0790 -3.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9520 -4.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9640 -5.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4350 0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1990 1.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7000 0.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1960 1.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8320 2.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2840 0.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2940 -0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8670 -2.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2250 -1.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6320 -2.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3320 -2.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3670 2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6680 2.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1670 2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2000 -0.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1320 -2.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 32 1 1 0 0 0
- 1 18 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 6 0 0 0
- 2 7 1 0 0 0 0
- 2 33 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 7 14 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 34 1 1 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 35 1 0 0 0 0
- 11 36 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 37 1 0 0 0 0
- 12 13 3 0 0 0 0
- 14 38 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 39 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 40 1 0 0 0 0
- 16 42 1 0 0 0 0
- 16 41 1 0 0 0 0
- 16 43 1 0 0 0 0
- 17 45 1 0 0 0 0
- 17 44 1 0 0 0 0
- 17 46 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 47 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 48 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 24 1 0 0 0 0
- 22 49 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 50 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 29 2 0 0 0 0
- 25 26 2 0 0 0 0
- 25 51 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 30 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 52 1 0 0 0 0
- 28 31 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 53 1 0 0 0 0
- M END
- > <ID>
- Bla_17
- > <Cathepsin L nM>
- 3002
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 41 42 54 62 74 79 82 87 90 91 92 95 100 104 106 107 110 111 112 115 117 125 128 131 134 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Rob_04
- MOE2005 2D
- 45 46 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -0.0090 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3220 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3130 -2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6070 -1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2940 0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2850 2.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5790 3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5700 4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5610 6.0160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3040 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9110 2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6170 2.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3130 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9020 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7850 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4810 -2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1870 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5000 0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1740 -1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3940 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5220 -3.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3300 -4.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1220 -3.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3520 -2.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0010 -0.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6430 -0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2140 -2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2420 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9970 1.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7600 3.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5900 -1.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9540 2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6240 4.1840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2780 2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8370 0.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8200 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4740 -3.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1440 -2.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5070 1.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 24 1 0 0 0 0
- 1 12 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 25 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 26 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 28 1 0 0 0 0
- 3 27 1 0 0 0 0
- 3 29 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 30 1 0 0 0 0
- 5 32 1 0 0 0 0
- 5 31 1 0 0 0 0
- 5 33 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 7 34 1 0 0 0 0
- 9 35 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 36 1 0 0 0 0
- 10 11 3 0 0 0 0
- 12 13 1 0 0 0 0
- 12 16 2 0 0 0 0
- 13 17 2 0 0 0 0
- 13 37 1 0 0 0 0
- 14 17 1 0 0 0 0
- 14 38 1 0 0 0 0
- 14 15 2 0 0 0 0
- 15 39 1 0 0 0 0
- 15 16 1 0 0 0 0
- 16 40 1 0 0 0 0
- 17 18 1 0 0 0 0
- 18 22 2 0 0 0 0
- 18 23 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 41 1 0 0 0 0
- 19 23 2 0 0 0 0
- 20 21 2 0 0 0 0
- 20 42 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 43 1 0 0 0 0
- 22 44 1 0 0 0 0
- 23 45 1 0 0 0 0
- M END
- > <ID>
- Rob_04
- > <Cathepsin L nM>
- 498
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 41 62 74 79 82 90 92 100 110 111 115 117 125 128 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Gau_16
- MOE2005 2D
- 54 56 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2580 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7580 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7420 1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2420 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -5.2580 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9630 -2.0260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5520 -0.5100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0150 -2.5630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2420 1.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7420 1.3390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -7.5000 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4850 2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9840 2.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7270 3.9370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9580 5.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.3750 6.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 0.0530 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9910 1.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0090 -1.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5000 0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2580 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2730 -3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5150 -2.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7570 -1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5150 -2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7730 -3.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0150 -2.5450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4690 5.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0180 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5670 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5000 0.0800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8640 -2.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1640 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1360 2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8360 2.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9000 1.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6360 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1420 2.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9370 -0.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7150 -1.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5270 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1280 5.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0170 3.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.3840 7.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5600 7.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2840 1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6250 0.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.6790 -4.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.7150 -2.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.3790 -4.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 30 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 36 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 37 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 38 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 39 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 0 0 0 0
- 7 8 1 1 0 0 0
- 7 40 1 6 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 41 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 1 0 0 0
- 13 42 1 6 0 0 0
- 14 43 1 0 0 0 0
- 14 20 1 0 0 0 0
- 14 44 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 32 1 0 0 0 0
- 17 45 1 0 0 0 0
- 18 32 1 0 0 0 0
- 18 46 1 0 0 0 0
- 18 47 1 0 0 0 0
- 18 19 1 0 0 0 0
- 19 32 1 0 0 0 0
- 19 48 1 0 0 0 0
- 19 49 1 0 0 0 0
- 20 22 2 0 0 0 0
- 20 21 2 0 0 0 0
- 20 23 1 0 0 0 0
- 23 50 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 51 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 27 2 0 0 0 0
- 25 26 2 0 0 0 0
- 25 29 1 0 0 0 0
- 25 52 1 0 0 0 0
- 26 31 1 0 0 0 0
- 27 35 1 0 0 0 0
- 27 28 1 0 0 0 0
- 28 29 2 0 0 0 0
- 28 53 1 0 0 0 0
- 29 54 1 0 0 0 0
- 32 33 1 0 0 0 0
- 33 34 3 0 0 0 0
- M END
- > <ID>
- Gau_16
- > <Cathepsin L nM>
- 249
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 22 41 42 51 54 55 58 60 61 66 67 73 79 86 87 88 90 91 92 95 97 102 103 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 138 142 144 145 146 147 148 150 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Bla_10
- MOE2005 2D
- 43 43 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -1.5000 0.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7420 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4830 -2.6080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0450 -0.5620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5620 -2.0450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2580 -1.2840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -3.7580 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5170 -2.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0000 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7410 1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4830 2.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5170 -2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2750 -3.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5340 -5.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7750 -3.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7580 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2580 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0170 2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2750 3.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7750 3.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0170 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6000 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0930 1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8580 -0.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8930 1.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7990 -1.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.1300 -0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0550 -2.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6030 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8750 -4.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5770 -5.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9400 -6.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4910 -4.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7670 -2.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.9750 -3.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7830 -5.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8520 0.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2170 2.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8820 4.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1820 4.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1830 2.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 24 1 6 0 0 0
- 1 18 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 1 0 0 0
- 2 7 1 0 0 0 0
- 2 25 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 7 14 1 1 0 0 0
- 7 8 1 0 0 0 0
- 7 26 1 6 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 27 1 0 0 0 0
- 11 28 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 29 1 0 0 0 0
- 12 13 3 0 0 0 0
- 14 30 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 31 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 32 1 0 0 0 0
- 16 34 1 0 0 0 0
- 16 33 1 0 0 0 0
- 16 35 1 0 0 0 0
- 17 37 1 0 0 0 0
- 17 36 1 0 0 0 0
- 17 38 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 39 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 40 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 41 1 0 0 0 0
- 22 42 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 43 1 0 0 0 0
- M END
- > <ID>
- Bla_10
- > <Cathepsin L nM>
- 34
- > <Cathepsin B nM>
- 10000
- > <FP:MACCS>
- 41 42 54 74 79 82 90 91 92 95 100 104 106 107 110 111 112 115 117 128 131 134 142 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Oue24a
- MOE2005 2D
- 50 52 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7980 1.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1300 0.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7430 -1.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1370 -2.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2430 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9860 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.7860 -2.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0000 -0.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4860 -2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.2840 -1.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.6160 -2.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2280 -3.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1520 -3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1440 -4.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4710 -5.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8710 -6.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9710 -5.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1730 -6.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.8420 -5.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2280 -3.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3140 -3.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3050 -4.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4710 -5.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7140 -6.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7280 -3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1280 -3.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4860 -2.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.8910 -1.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.9860 -2.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.5910 -1.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7280 -3.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2280 -3.9750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -14.9860 -2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.9500 -2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.5910 -1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.0210 -3.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.9710 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.5660 -6.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2140 -6.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4570 -7.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2570 -7.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2000 -9.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5940 -10.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7000 -9.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2940 -10.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4570 -7.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6570 -7.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 2 0 0 0 0
- 9 12 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 23 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 15 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 18 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 42 1 0 0 0 0
- 20 22 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 23 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 40 2 0 0 0 0
- 27 42 1 0 0 0 0
- 27 49 2 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 2 0 0 0 0
- 30 31 1 0 0 0 0
- 30 32 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 34 2 0 0 0 0
- 34 35 1 0 0 0 0
- 34 40 1 0 0 0 0
- 35 36 1 0 0 0 0
- 36 38 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 39 1 0 0 0 0
- 40 41 1 0 0 0 0
- 42 43 2 0 0 0 0
- 43 44 1 0 0 0 0
- 43 45 1 0 0 0 0
- 45 47 2 0 0 0 0
- 45 46 1 0 0 0 0
- 47 49 1 0 0 0 0
- 47 48 1 0 0 0 0
- 49 50 1 0 0 0 0
- M END
- > <ID>
- Oue24a
- > <Cathepsin L nM>
- 7280
- > <Cathepsin B nM>
- 9880
- > <FP:MACCS>
- 41 59 62 64 79 81 82 88 90 91 92 93 100 110 111 117 118 125 128 129 142 144 145 147 150 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Gau_07
- MOE2005 2D
- 43 44 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3100 -2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0070 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2950 0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6050 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9080 -2.2310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -3.9150 -3.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9220 -5.2310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4150 -3.7380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4150 -3.7240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2030 -1.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5060 -2.2190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -6.5130 -3.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8010 -1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1040 -2.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 0.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -8.0240 1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9580 2.9040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0900 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2840 -0.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4730 1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8230 -5.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3030 0.7440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8160 -4.4630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1110 -3.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3160 -3.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0290 -2.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2900 1.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6340 0.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9080 -1.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1980 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5060 -1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9220 -3.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1080 -4.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7520 0.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7350 -1.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4300 -0.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2070 2.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6710 1.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0230 -5.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8280 -7.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6230 -5.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 24 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 27 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 28 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 29 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 30 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 0 0 0 0
- 7 8 1 1 0 0 0
- 7 31 1 6 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 32 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 1 0 0 0
- 13 33 1 6 0 0 0
- 14 34 1 0 0 0 0
- 14 25 1 0 0 0 0
- 14 35 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 36 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 3 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 37 1 0 0 0 0
- 21 38 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 39 1 0 0 0 0
- 22 40 1 0 0 0 0
- 23 25 1 0 0 0 0
- 23 42 1 0 0 0 0
- 23 41 1 0 0 0 0
- 23 43 1 0 0 0 0
- 25 26 2 0 0 0 0
- M END
- > <ID>
- Gau_07
- > <Cathepsin L nM>
- 10000
- > <Cathepsin B nM>
- 9724
- > <FP:MACCS>
- 22 41 42 51 54 60 61 66 67 73 79 86 87 88 90 92 93 95 97 102 104 106 107 110 111 112 115 117 124 131 132 133 134 136 142 147 148 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Bla_16
- MOE2005 2D
- 53 54 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.7470 -1.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7530 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5060 2.5940 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0500 0.5440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5440 2.0500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2470 -1.3050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -2.9940 -2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4940 -2.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2400 -3.9030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9870 -5.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2340 -6.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4800 -7.7980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2530 1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2470 -1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2530 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7530 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7470 1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2470 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7470 1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2470 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2530 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7530 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 0.0260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9940 2.6210 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1440 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6470 -2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0400 -3.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9080 -4.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9040 -5.9770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4370 0.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2110 1.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7000 -0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2160 1.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8560 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2910 0.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2880 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8440 -2.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2060 -1.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6560 -2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3560 -2.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3440 2.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6440 2.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1440 2.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8560 -2.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1560 -2.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 32 1 1 0 0 0
- 1 18 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 6 0 0 0
- 2 7 1 0 0 0 0
- 2 33 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 7 14 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 34 1 1 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 35 1 0 0 0 0
- 11 36 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 37 1 0 0 0 0
- 12 13 3 0 0 0 0
- 14 38 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 39 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 40 1 0 0 0 0
- 16 42 1 0 0 0 0
- 16 41 1 0 0 0 0
- 16 43 1 0 0 0 0
- 17 45 1 0 0 0 0
- 17 44 1 0 0 0 0
- 17 46 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 47 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 48 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 24 1 0 0 0 0
- 22 49 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 50 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 29 2 0 0 0 0
- 25 26 2 0 0 0 0
- 25 51 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 31 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 30 1 0 0 0 0
- 28 52 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 53 1 0 0 0 0
- M END
- > <ID>
- Bla_16
- > <Cathepsin L nM>
- 1001
- > <Cathepsin B nM>
- 8869
- > <FP:MACCS>
- 41 42 54 62 74 79 82 87 90 91 92 95 100 104 106 107 110 111 112 115 117 125 128 131 134 142 144 145 149 150 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Gau_24
- MOE2005 2D
- 51 53 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2480 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7480 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7520 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2520 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 5.2480 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9960 -2.6070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5480 -0.5590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9480 -2.0550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2520 1.2910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7520 1.2890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- 7.5040 2.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0040 2.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7560 3.8870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4230 6.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9950 4.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5080 5.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0600 5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6110 5.9660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 -0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0020 1.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9980 -1.5140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7480 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2480 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2520 1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7520 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5000 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4960 -2.6190 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0000 -0.0230 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2000 0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8460 -2.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1460 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1540 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8540 2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9000 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6540 2.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1520 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5560 3.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4360 7.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6140 7.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1670 5.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0450 3.7880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9360 -0.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7070 -1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6460 -2.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6540 2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3540 2.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 34 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 35 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 36 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 37 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 38 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 39 1 1 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 40 1 0 0 0 0
- 13 22 1 6 0 0 0
- 13 14 1 0 0 0 0
- 13 41 1 1 0 0 0
- 14 15 2 0 0 0 0
- 14 16 1 0 0 0 0
- 16 19 1 0 0 0 0
- 16 42 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 43 1 0 0 0 0
- 17 44 1 0 0 0 0
- 17 18 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 45 1 0 0 0 0
- 18 46 1 0 0 0 0
- 19 20 1 0 0 0 0
- 20 21 3 0 0 0 0
- 22 47 1 0 0 0 0
- 22 25 1 0 0 0 0
- 22 48 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 25 2 0 0 0 0
- 25 26 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 29 2 0 0 0 0
- 27 28 2 0 0 0 0
- 27 31 1 0 0 0 0
- 27 32 1 0 0 0 0
- 28 49 1 0 0 0 0
- 29 50 1 0 0 0 0
- 29 30 1 0 0 0 0
- 30 31 2 0 0 0 0
- 30 51 1 0 0 0 0
- 31 33 1 0 0 0 0
- M END
- > <ID>
- Gau_24
- > <Cathepsin L nM>
- 24
- > <Cathepsin B nM>
- 8507
- > <FP:MACCS>
- 22 41 42 51 54 55 58 59 60 61 64 66 67 73 79 81 87 88 90 92 95 97 102 103 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 142 144 145 146 147 148 150 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Gau_04
- MOE2005 2D
- 43 44 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3100 -2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0070 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2950 0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6050 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9080 -2.2310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -3.9150 -3.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9220 -5.2310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4150 -3.7380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4150 -3.7240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2030 -1.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5060 -2.2190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -6.5130 -3.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8010 -1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1040 -2.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 0.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -8.0240 1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9580 2.9040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0900 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2840 -0.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4730 1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8230 -5.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3030 0.7440 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8160 -4.4630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1110 -3.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3160 -3.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0290 -2.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2900 1.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6340 0.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9080 -1.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1980 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5060 -1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9220 -3.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1080 -4.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7520 0.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7350 -1.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4300 -0.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2070 2.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6710 1.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0230 -5.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8280 -7.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6230 -5.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 24 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 27 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 28 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 29 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 30 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 0 0 0 0
- 7 8 1 1 0 0 0
- 7 31 1 6 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 32 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 1 0 0 0
- 13 33 1 6 0 0 0
- 14 34 1 0 0 0 0
- 14 25 1 0 0 0 0
- 14 35 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 36 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 3 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 37 1 0 0 0 0
- 21 38 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 39 1 0 0 0 0
- 22 40 1 0 0 0 0
- 23 25 1 0 0 0 0
- 23 42 1 0 0 0 0
- 23 41 1 0 0 0 0
- 23 43 1 0 0 0 0
- 25 26 2 0 0 0 0
- M END
- > <ID>
- Gau_04
- > <Cathepsin L nM>
- 10000
- > <Cathepsin B nM>
- 8029
- > <FP:MACCS>
- 22 41 42 46 51 54 60 61 66 67 73 79 86 87 88 90 92 93 95 97 102 104 106 107 110 111 112 115 117 124 131 132 133 134 136 142 147 148 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Tri18b
- MOE2005 2D
- 40 41 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7880 -1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1260 -0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7540 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1580 2.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2540 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0090 2.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7540 1.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4530 0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3110 3.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7170 2.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4930 3.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3160 4.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4970 4.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7300 5.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0200 5.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7940 6.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2520 6.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7180 4.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3120 5.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5350 4.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7130 3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2980 2.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5320 3.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2540 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0090 2.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1040 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2450 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7450 -1.3440 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4910 -2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0870 -3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9910 -2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3870 -3.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2450 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0450 -1.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 12 2 0 0 0 0
- 9 13 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 25 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 28 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 27 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 2 0 0 0 0
- 29 31 1 0 0 0 0
- 29 39 2 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 1 0 0 0 0
- 39 40 1 0 0 0 0
- M END
- > <ID>
- Tri18b
- > <Cathepsin L nM>
- 7900
- > <Cathepsin B nM>
- 7900
- > <FP:MACCS>
- 41 46 54 66 79 82 87 90 91 92 95 100 104 107 110 111 112 117 118 128 129 131 133 134 136 142 145 147 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Gau_01
- MOE2005 2D
- 63 65 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2520 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5040 2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0040 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7480 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2480 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9960 2.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4960 2.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2480 1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7480 1.3080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -7.4960 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7960 1.8600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1960 3.3570 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2450 3.9080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5000 0.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 0.0120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -9.7480 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2480 1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.0000 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.9960 2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7520 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2520 -1.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0040 -2.5860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -8.3070 -4.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8590 -4.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2520 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7520 1.2940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7500 -0.2060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7540 2.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7550 -3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.6700 -5.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2420 -3.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6010 -1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0990 -1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1050 3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5950 3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1010 -1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4010 -1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3950 3.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0950 3.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1480 0.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9010 -1.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.4000 -1.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1840 1.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.9550 2.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.4480 1.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.0380 0.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.6010 -1.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.9620 -0.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.9560 3.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.5950 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.0360 2.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8040 -2.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2500 0.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4520 1.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2540 2.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.8610 -5.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6830 -5.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2930 -2.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.4140 -3.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 36 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 37 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 30 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 38 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 39 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 10 2 0 0 0 0
- 8 9 2 0 0 0 0
- 8 12 1 0 0 0 0
- 8 40 1 0 0 0 0
- 9 41 1 0 0 0 0
- 10 42 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 2 0 0 0 0
- 11 43 1 0 0 0 0
- 12 13 1 0 0 0 0
- 13 18 1 6 0 0 0
- 13 14 1 0 0 0 0
- 13 44 1 1 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 45 1 0 0 0 0
- 19 24 1 0 0 0 0
- 19 20 1 6 0 0 0
- 19 46 1 1 0 0 0
- 20 47 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 48 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 49 1 0 0 0 0
- 22 51 1 0 0 0 0
- 22 50 1 0 0 0 0
- 22 52 1 0 0 0 0
- 23 54 1 0 0 0 0
- 23 53 1 0 0 0 0
- 23 55 1 0 0 0 0
- 24 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 26 33 1 0 0 0 0
- 26 56 1 0 0 0 0
- 27 33 1 0 0 0 0
- 27 28 3 0 0 0 0
- 29 30 1 0 0 0 0
- 29 58 1 0 0 0 0
- 29 57 1 0 0 0 0
- 29 59 1 0 0 0 0
- 30 31 2 0 0 0 0
- 30 32 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 34 60 1 0 0 0 0
- 34 61 1 0 0 0 0
- 34 35 1 0 0 0 0
- 35 62 1 0 0 0 0
- 35 63 1 0 0 0 0
- M END
- > <ID>
- Gau_01
- > <Cathepsin L nM>
- 456
- > <Cathepsin B nM>
- 7740
- > <FP:MACCS>
- 22 41 42 51 54 55 58 59 60 61 62 64 66 67 73 74 79 81 88 90 92 93 95 102 104 106 107 110 111 112 115 117 124 125 130 131 133 134 136 141 142 145 146 147 148 149 151 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Bla_20
- MOE2005 2D
- 54 55 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.7510 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7490 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0490 0.5500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5500 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4990 2.5990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2510 -1.2980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -3.0010 -2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5010 -2.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2520 -3.8960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0030 -5.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2530 -6.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5040 -7.7940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2490 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2510 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2490 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7490 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7510 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2510 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7510 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2510 1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2490 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7490 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0000 -0.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1510 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6510 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0520 -3.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9220 -4.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9220 -5.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4360 0.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2080 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7000 0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2100 1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8490 2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2890 0.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2900 -0.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8510 -2.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2120 -1.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6490 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3490 -2.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3510 2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6510 2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1510 2.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8510 2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8490 -2.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1490 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 32 1 1 0 0 0
- 1 18 1 0 0 0 0
- 1 3 1 6 0 0 0
- 1 2 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 33 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 7 14 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 34 1 1 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 35 1 0 0 0 0
- 11 36 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 37 1 0 0 0 0
- 12 13 3 0 0 0 0
- 14 38 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 39 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 40 1 0 0 0 0
- 16 42 1 0 0 0 0
- 16 41 1 0 0 0 0
- 16 43 1 0 0 0 0
- 17 45 1 0 0 0 0
- 17 44 1 0 0 0 0
- 17 46 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 47 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 48 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 24 1 0 0 0 0
- 22 49 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 50 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 29 2 0 0 0 0
- 25 26 2 0 0 0 0
- 25 51 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 52 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 30 1 0 0 0 0
- 28 53 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 54 1 0 0 0 0
- 30 31 3 0 0 0 0
- M END
- > <ID>
- Bla_20
- > <Cathepsin L nM>
- 344
- > <Cathepsin B nM>
- 7392
- > <FP:MACCS>
- 41 42 54 62 74 79 82 90 91 92 95 100 104 106 107 110 111 112 115 117 125 128 131 134 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Gau_19
- MOE2005 2D
- 51 53 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2390 1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7390 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7610 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2610 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 0.0380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 5.2610 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5530 -0.4940 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0220 -2.5480 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9680 -2.0160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2390 1.3430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7390 1.3560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- 7.4780 2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9780 2.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7170 3.9540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3590 6.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9450 5.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 -0.0130 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4560 5.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0040 5.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5520 6.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9870 1.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0120 -1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 0.0760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7390 1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2390 1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2600 -1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7600 -1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5000 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0000 0.1260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8300 2.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1300 2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1700 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8700 -2.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9000 1.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6300 2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1390 2.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5170 3.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3660 7.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5410 7.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1140 5.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0070 3.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9380 -0.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7180 -1.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3300 2.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6300 2.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6690 -2.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3690 -2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 19 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 34 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 35 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 36 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 37 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 38 1 1 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 39 1 0 0 0 0
- 13 23 1 6 0 0 0
- 13 14 1 0 0 0 0
- 13 40 1 1 0 0 0
- 14 15 2 0 0 0 0
- 14 16 1 0 0 0 0
- 16 20 1 0 0 0 0
- 16 41 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 42 1 0 0 0 0
- 17 43 1 0 0 0 0
- 17 18 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 44 1 0 0 0 0
- 18 45 1 0 0 0 0
- 20 21 1 0 0 0 0
- 21 22 3 0 0 0 0
- 23 46 1 0 0 0 0
- 23 26 1 0 0 0 0
- 23 47 1 0 0 0 0
- 24 26 2 0 0 0 0
- 25 26 2 0 0 0 0
- 26 27 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 30 2 0 0 0 0
- 28 29 2 0 0 0 0
- 28 32 1 0 0 0 0
- 28 48 1 0 0 0 0
- 29 49 1 0 0 0 0
- 30 50 1 0 0 0 0
- 30 31 1 0 0 0 0
- 31 32 2 0 0 0 0
- 31 51 1 0 0 0 0
- 32 33 1 0 0 0 0
- M END
- > <ID>
- Gau_19
- > <Cathepsin L nM>
- 22
- > <Cathepsin B nM>
- 7280
- > <FP:MACCS>
- 22 41 42 51 54 55 58 59 60 61 64 66 67 73 79 81 87 88 90 92 95 97 102 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 142 145 146 147 148 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Bla_24
- MOE2005 2D
- 59 60 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.7610 1.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7390 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4780 -2.6110 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0440 -0.5660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5660 -2.0440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2610 1.2800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -3.0220 2.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5220 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2830 3.8780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0440 5.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3050 6.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5660 7.7810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2390 -1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2610 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2390 1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7390 1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7610 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2610 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7610 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2610 -1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2390 1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7390 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7820 -3.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0220 -2.5220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3140 -1.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7290 -3.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1700 2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6610 2.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0830 3.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9560 4.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9690 5.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4340 -0.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1980 -1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7000 -0.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2830 -0.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8300 -2.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1950 -1.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2270 1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8700 2.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2950 0.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6300 2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3300 2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3700 -2.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6700 -2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1700 -2.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2000 0.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8300 2.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1300 2.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7480 -4.4240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3910 -4.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8170 -3.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 34 1 6 0 0 0
- 1 18 1 0 0 0 0
- 1 3 1 1 0 0 0
- 1 2 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 35 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 7 14 1 1 0 0 0
- 7 8 1 0 0 0 0
- 7 36 1 6 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 37 1 0 0 0 0
- 11 38 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 39 1 0 0 0 0
- 12 13 3 0 0 0 0
- 14 40 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 41 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 42 1 0 0 0 0
- 16 44 1 0 0 0 0
- 16 43 1 0 0 0 0
- 16 45 1 0 0 0 0
- 17 47 1 0 0 0 0
- 17 46 1 0 0 0 0
- 17 48 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 49 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 50 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 24 1 0 0 0 0
- 22 51 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 52 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 29 2 0 0 0 0
- 25 26 2 0 0 0 0
- 25 53 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 31 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 54 1 0 0 0 0
- 28 55 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 56 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 58 1 0 0 0 0
- 30 57 1 0 0 0 0
- 30 59 1 0 0 0 0
- 31 32 2 0 0 0 0
- 31 33 2 0 0 0 0
- M END
- > <ID>
- Bla_24
- > <Cathepsin L nM>
- 1480
- > <Cathepsin B nM>
- 6984
- > <FP:MACCS>
- 41 42 51 54 55 58 59 60 61 62 64 67 73 74 79 81 82 88 90 91 92 93 95 100 102 104 106 107 110 111 112 115 117 124 125 128 130 131 134 136 141 142 145 146 148 149 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Gau_21
- MOE2005 2D
- 51 53 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2420 -1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7420 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7580 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2580 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 -0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 5.2420 -1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9830 -2.6370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9380 -2.0750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5450 -0.5910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2580 1.2650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7580 1.2550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- 7.5170 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0170 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7750 3.8530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4540 6.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0190 4.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5340 5.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0870 5.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6410 5.9430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 -0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9900 -1.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0100 1.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7410 -1.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2410 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2580 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7580 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5000 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4830 -2.6850 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2000 0.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8350 -2.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1350 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1650 2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8650 2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9000 1.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6650 2.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1580 2.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5750 3.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4700 6.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6490 7.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1930 5.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0640 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9350 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7010 -1.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6350 -2.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6650 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3650 2.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7000 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 33 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 34 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 35 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 36 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 37 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 0 0 0 0
- 7 8 1 6 0 0 0
- 7 38 1 1 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 39 1 0 0 0 0
- 13 22 1 6 0 0 0
- 13 14 1 0 0 0 0
- 13 40 1 1 0 0 0
- 14 15 2 0 0 0 0
- 14 16 1 0 0 0 0
- 16 19 1 0 0 0 0
- 16 41 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 42 1 0 0 0 0
- 17 43 1 0 0 0 0
- 17 18 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 44 1 0 0 0 0
- 18 45 1 0 0 0 0
- 19 20 1 0 0 0 0
- 20 21 3 0 0 0 0
- 22 46 1 0 0 0 0
- 22 25 1 0 0 0 0
- 22 47 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 25 2 0 0 0 0
- 25 26 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 29 2 0 0 0 0
- 27 28 2 0 0 0 0
- 27 31 1 0 0 0 0
- 27 32 1 0 0 0 0
- 28 48 1 0 0 0 0
- 29 49 1 0 0 0 0
- 29 30 1 0 0 0 0
- 30 31 2 0 0 0 0
- 30 50 1 0 0 0 0
- 31 51 1 0 0 0 0
- M END
- > <ID>
- Gau_21
- > <Cathepsin L nM>
- 23
- > <Cathepsin B nM>
- 6629
- > <FP:MACCS>
- 22 41 42 46 51 54 55 58 59 60 61 64 66 67 73 79 81 87 88 90 92 95 97 102 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 142 145 146 147 148 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Rob_13
- MOE2005 2D
- 72 74 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5990 -1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2980 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5970 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5970 4.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5960 6.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8970 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8980 2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5990 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4940 -2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4950 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6910 -2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3910 -4.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0920 -3.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3920 -1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0920 -2.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6900 -3.7540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9890 -4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0380 -5.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2880 -3.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5880 -3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5390 -2.4550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1810 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4100 -2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9980 -0.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6380 -0.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1990 -2.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3390 -2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5000 -3.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3010 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1000 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2590 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0080 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7790 3.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 -1.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9370 2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5990 4.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2610 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4940 -3.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1560 -2.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4960 1.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8340 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.1010 -1.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8720 -2.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6190 -5.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1620 -5.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6810 -4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9100 -3.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1640 -0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6210 -0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2170 -5.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3740 -4.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.5180 -5.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6370 -6.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5580 -4.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8870 -3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.6270 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9880 -1.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1390 -1.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 35 1 6 0 0 0
- 1 12 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 2 1 1 0 0 0
- 2 36 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 37 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 39 1 0 0 0 0
- 3 38 1 0 0 0 0
- 3 40 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 41 1 0 0 0 0
- 5 43 1 0 0 0 0
- 5 42 1 0 0 0 0
- 5 44 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 7 45 1 0 0 0 0
- 9 46 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 47 1 0 0 0 0
- 10 11 3 0 0 0 0
- 12 13 1 0 0 0 0
- 12 17 2 0 0 0 0
- 13 14 2 0 0 0 0
- 13 48 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 18 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 49 1 0 0 0 0
- 16 50 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 51 1 0 0 0 0
- 18 20 2 0 0 0 0
- 18 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 2 0 0 0 0
- 19 52 1 0 0 0 0
- 20 53 1 0 0 0 0
- 21 54 1 0 0 0 0
- 21 23 2 0 0 0 0
- 22 23 1 0 0 0 0
- 22 28 1 0 0 0 0
- 23 55 1 0 0 0 0
- 24 29 1 0 0 0 0
- 24 56 1 0 0 0 0
- 24 57 1 0 0 0 0
- 24 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 58 1 0 0 0 0
- 25 29 1 0 0 0 0
- 25 59 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 60 1 0 0 0 0
- 26 61 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 62 1 0 0 0 0
- 27 63 1 0 0 0 0
- 29 30 1 0 0 0 0
- 30 64 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 65 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 67 1 0 0 0 0
- 31 66 1 0 0 0 0
- 31 68 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 34 1 0 0 0 0
- 33 70 1 0 0 0 0
- 33 69 1 0 0 0 0
- 33 71 1 0 0 0 0
- 34 72 1 0 0 0 0
- M END
- > <ID>
- Rob_13
- > <Cathepsin L nM>
- 9546
- > <Cathepsin B nM>
- 6369
- > <FP:MACCS>
- 41 62 66 74 75 79 82 85 86 90 91 92 95 98 100 104 108 110 111 112 115 117 118 120 121 122 125 128 129 131 132 133 135 137 138 139 141 142 145 147 148 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Bla_13
- MOE2005 2D
- 53 54 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.7600 -1.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7400 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4790 2.6100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0450 0.5650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5650 2.0450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2600 -1.2810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -3.0200 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5200 -2.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2810 -3.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0410 -5.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3010 -6.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5620 -7.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2400 1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2600 -1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2400 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7400 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7600 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2600 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7600 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2600 1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2390 -1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7400 -1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0200 2.5500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1680 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6600 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0810 -3.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9540 -4.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9660 -5.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4340 0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1990 1.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7000 0.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1960 1.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8310 2.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2840 0.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2950 -0.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8680 -2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2260 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6310 -2.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3310 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3680 2.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6680 2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8680 2.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2000 -0.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8310 -2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1310 -2.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 31 1 1 0 0 0
- 1 18 1 0 0 0 0
- 1 3 1 6 0 0 0
- 1 2 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 32 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 7 14 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 33 1 1 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 34 1 0 0 0 0
- 11 35 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 36 1 0 0 0 0
- 12 13 3 0 0 0 0
- 14 37 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 38 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 39 1 0 0 0 0
- 16 41 1 0 0 0 0
- 16 40 1 0 0 0 0
- 16 42 1 0 0 0 0
- 17 44 1 0 0 0 0
- 17 43 1 0 0 0 0
- 17 45 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 46 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 47 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 24 1 0 0 0 0
- 22 48 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 49 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 29 2 0 0 0 0
- 25 26 2 0 0 0 0
- 25 30 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 50 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 51 1 0 0 0 0
- 28 52 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 53 1 0 0 0 0
- M END
- > <ID>
- Bla_13
- > <Cathepsin L nM>
- 1670
- > <Cathepsin B nM>
- 6086
- > <FP:MACCS>
- 41 42 54 62 74 79 82 87 90 91 92 95 100 104 106 107 110 111 112 115 117 125 128 131 134 142 144 145 149 150 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Bla_15
- MOE2005 2D
- 53 54 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.7580 -1.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7420 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4840 2.6080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0460 0.5620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5620 2.0460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2580 -1.2850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -3.0160 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5160 -2.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2750 -3.8830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0330 -5.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2910 -6.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5490 -7.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2420 1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2580 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2420 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7420 -1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7580 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2580 1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7580 1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2580 1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2420 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7420 -1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1650 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6580 -2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0750 -3.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9470 -4.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9570 -5.9430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4350 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2010 1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7000 0.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1990 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8350 2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2850 0.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2940 -0.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8650 -2.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2230 -1.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6350 -2.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3350 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3650 2.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6650 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1650 2.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8650 2.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8350 -2.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1350 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 31 1 1 0 0 0
- 1 18 1 0 0 0 0
- 1 3 1 6 0 0 0
- 1 2 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 32 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 7 14 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 33 1 1 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 34 1 0 0 0 0
- 11 35 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 36 1 0 0 0 0
- 12 13 3 0 0 0 0
- 14 37 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 38 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 39 1 0 0 0 0
- 16 41 1 0 0 0 0
- 16 40 1 0 0 0 0
- 16 42 1 0 0 0 0
- 17 44 1 0 0 0 0
- 17 43 1 0 0 0 0
- 17 45 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 46 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 47 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 24 1 0 0 0 0
- 22 48 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 49 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 29 2 0 0 0 0
- 25 26 2 0 0 0 0
- 25 50 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 51 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 30 1 0 0 0 0
- 28 52 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 53 1 0 0 0 0
- M END
- > <ID>
- Bla_15
- > <Cathepsin L nM>
- 887
- > <Cathepsin B nM>
- 5939
- > <FP:MACCS>
- 41 42 54 62 74 79 82 87 90 91 92 95 100 104 106 107 110 111 112 115 117 125 128 131 134 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Rob28e
- MOE2005 2D
- 65 67 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -1.3040 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3120 2.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6160 2.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6250 4.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6340 5.9840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2940 0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8930 0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8840 2.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5800 3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2860 2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5080 -2.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2050 -1.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4910 0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8030 -1.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 0.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7050 -2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4190 -4.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1160 -3.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4010 -1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1070 -2.1960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7140 -3.6800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 13.0170 -4.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0090 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5890 -1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2860 -2.2580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -1.2770 -3.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5710 -4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2770 2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0200 1.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7990 3.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6050 -1.1840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9190 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5730 4.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2430 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5160 -3.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1690 -2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4830 1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8300 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.1080 -1.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8880 -2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6530 -5.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1960 -5.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7120 -4.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9330 -3.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1670 -0.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6240 -0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4230 -5.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0600 -5.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6110 -3.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1900 -1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4260 -2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9950 -0.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6320 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1830 -2.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3250 -2.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0960 -3.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.8590 -4.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1770 -3.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6070 -5.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9650 -5.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 32 1 0 0 0 0
- 1 27 1 0 0 0 0
- 1 8 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 3 5 1 0 0 0 0
- 3 33 1 0 0 0 0
- 5 34 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 35 1 0 0 0 0
- 6 7 3 0 0 0 0
- 8 9 1 0 0 0 0
- 8 13 2 0 0 0 0
- 9 10 2 0 0 0 0
- 9 36 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 14 1 0 0 0 0
- 11 12 2 0 0 0 0
- 11 37 1 0 0 0 0
- 12 38 1 0 0 0 0
- 12 13 1 0 0 0 0
- 13 39 1 0 0 0 0
- 14 16 2 0 0 0 0
- 14 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 18 2 0 0 0 0
- 15 40 1 0 0 0 0
- 16 41 1 0 0 0 0
- 17 42 1 0 0 0 0
- 17 19 2 0 0 0 0
- 18 19 1 0 0 0 0
- 18 24 1 0 0 0 0
- 19 43 1 0 0 0 0
- 20 25 1 0 0 0 0
- 20 44 1 0 0 0 0
- 20 45 1 0 0 0 0
- 20 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 46 1 0 0 0 0
- 21 25 1 0 0 0 0
- 21 47 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 48 1 0 0 0 0
- 22 49 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 50 1 0 0 0 0
- 23 51 1 0 0 0 0
- 25 26 1 0 0 0 0
- 26 53 1 0 0 0 0
- 26 52 1 0 0 0 0
- 26 54 1 0 0 0 0
- 27 55 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 56 1 0 0 0 0
- 29 28 1 6 0 0 0
- 28 58 1 0 0 0 0
- 28 57 1 0 0 0 0
- 28 59 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 60 1 1 0 0 0
- 30 61 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 62 1 0 0 0 0
- 31 64 1 0 0 0 0
- 31 63 1 0 0 0 0
- 31 65 1 0 0 0 0
- M END
- > <ID>
- Rob28e
- > <Cathepsin L nM>
- 10000
- > <Cathepsin B nM>
- 5788
- > <FP:MACCS>
- 41 62 75 79 82 85 86 90 92 93 98 100 110 111 114 115 116 117 118 120 121 122 125 128 129 133 135 137 138 141 142 145 147 148 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Oue12a
- MOE2005 2D
- 40 41 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7850 1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1250 0.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7580 -1.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1640 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2580 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0150 -2.5630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -4.8150 -2.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0000 0.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5150 -2.5540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -8.2570 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.1270 -0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.4590 -0.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7570 -1.2420 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5000 0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7150 -2.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2720 -3.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1870 -3.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1960 -4.6150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5300 -5.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.6600 -5.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.3290 -6.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0300 -5.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2450 -6.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.9050 -5.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2730 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3490 -3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3580 -4.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7420 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5420 1.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4850 2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.8790 3.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.9850 2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.5790 3.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7420 1.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.9420 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.0000 0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.6060 -0.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 2 0 0 0 0
- 9 12 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 28 1 0 0 0 0
- 12 18 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 19 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 31 1 0 0 0 0
- 17 39 2 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 1 0 0 0 0
- 39 40 1 0 0 0 0
- M END
- > <ID>
- Oue12a
- > <Cathepsin L nM>
- 25800
- > <Cathepsin B nM>
- 5332
- > <FP:MACCS>
- 41 59 64 79 81 82 88 90 91 92 100 110 111 117 118 128 129 138 142 145 147 150 151 153 154 155 156 158 161 162 163 164 165
- $$$$
- Gau_0L
- MOE2005 2D
- 59 60 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2510 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5030 -2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0030 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7490 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2490 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4970 -2.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9970 -2.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2490 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7490 -1.3060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -7.4970 -2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2460 -3.9060 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7970 -1.8580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1970 -3.3550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5000 -0.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 -0.0100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -9.7490 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2490 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.9970 -2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.0000 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7510 1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2510 1.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0030 2.5880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7540 3.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0060 5.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2570 6.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2510 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7510 -1.2950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7530 -2.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7500 0.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6010 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0990 1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1040 -3.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5960 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0960 -3.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3960 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4010 1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1010 1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1490 -0.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9010 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.4000 1.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1840 -1.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.9560 -2.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.4490 -1.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.0370 -2.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.5960 -3.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.9570 -3.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.9610 0.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.6010 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.0390 -0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8030 2.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.6730 3.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.6740 4.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2530 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4510 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2500 -0.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 34 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 35 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 31 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 36 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 37 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 10 2 0 0 0 0
- 8 9 2 0 0 0 0
- 8 12 1 0 0 0 0
- 8 38 1 0 0 0 0
- 9 39 1 0 0 0 0
- 10 40 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 2 0 0 0 0
- 11 41 1 0 0 0 0
- 12 13 1 0 0 0 0
- 13 18 1 0 0 0 0
- 13 14 1 1 0 0 0
- 13 42 1 6 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 43 1 0 0 0 0
- 19 24 1 0 0 0 0
- 19 20 1 1 0 0 0
- 19 44 1 6 0 0 0
- 20 45 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 46 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 47 1 0 0 0 0
- 22 49 1 0 0 0 0
- 22 48 1 0 0 0 0
- 22 50 1 0 0 0 0
- 23 52 1 0 0 0 0
- 23 51 1 0 0 0 0
- 23 53 1 0 0 0 0
- 24 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 54 1 0 0 0 0
- 27 55 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 56 1 0 0 0 0
- 28 29 3 0 0 0 0
- 30 31 1 0 0 0 0
- 30 58 1 0 0 0 0
- 30 57 1 0 0 0 0
- 30 59 1 0 0 0 0
- 31 32 2 0 0 0 0
- 31 33 2 0 0 0 0
- M END
- > <ID>
- Gau_0L
- > <Cathepsin L nM>
- 264
- > <Cathepsin B nM>
- 5239
- > <FP:MACCS>
- 41 42 51 54 55 58 59 60 61 62 64 67 73 74 79 81 82 88 90 91 92 93 95 100 102 104 106 107 110 111 112 115 117 124 125 128 130 131 134 136 141 142 145 146 148 149 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Tri18m
- MOE2005 2D
- 48 49 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7520 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5040 2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4220 1.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4250 3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7560 3.8960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4440 3.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5080 5.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7600 6.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2600 6.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5600 5.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0080 5.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7630 7.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9440 7.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1750 9.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5350 8.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2380 9.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3050 9.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8350 7.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2440 9.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0180 7.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8380 6.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0190 6.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2500 5.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5400 5.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2300 4.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3130 4.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0120 7.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5120 7.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2640 9.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2640 9.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6660 10.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7640 9.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3660 10.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5120 7.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0120 7.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7600 6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7200 5.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3590 5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8000 7.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7640 9.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8030 8.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3660 10.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7260 9.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7600 6.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3590 5.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2600 6.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6590 5.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 12 2 0 0 0 0
- 9 13 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 25 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 28 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 27 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 2 0 0 0 0
- 29 31 1 0 0 0 0
- 29 47 2 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 45 2 0 0 0 0
- 36 37 1 0 0 0 0
- 36 41 1 0 0 0 0
- 37 39 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 40 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 47 1 0 0 0 0
- 47 48 1 0 0 0 0
- M END
- > <ID>
- Tri18m
- > <Cathepsin L nM>
- 48000
- > <Cathepsin B nM>
- 5200
- > <FP:MACCS>
- 41 54 66 74 79 82 85 86 90 91 92 93 95 100 104 110 111 112 117 118 122 128 129 131 133 135 136 142 145 147 148 149 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Gau_25
- MOE2005 2D
- 51 53 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2430 1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7430 1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7570 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2570 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 0.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 5.2570 -1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5520 -0.5130 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0140 -2.5650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9620 -2.0270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2430 1.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7430 1.3360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- 7.4860 2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9860 2.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7280 3.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3780 6.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9600 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4710 5.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0200 5.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5690 5.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0080 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9920 1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 0.0500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7570 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2570 -1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2430 1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7430 1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5000 0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5140 -2.5240 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0000 0.0830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 -0.0080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8370 2.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1370 2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1630 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8630 -2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9000 1.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6370 2.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1430 2.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5280 3.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3860 7.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5620 7.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1300 5.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0180 3.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9370 -0.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7150 -1.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6630 -2.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6370 2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3370 2.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 34 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 35 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 36 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 37 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 38 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 39 1 1 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 40 1 0 0 0 0
- 13 22 1 6 0 0 0
- 13 14 1 0 0 0 0
- 13 41 1 1 0 0 0
- 14 15 2 0 0 0 0
- 14 16 1 0 0 0 0
- 16 19 1 0 0 0 0
- 16 42 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 43 1 0 0 0 0
- 17 44 1 0 0 0 0
- 17 18 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 45 1 0 0 0 0
- 18 46 1 0 0 0 0
- 19 20 1 0 0 0 0
- 20 21 3 0 0 0 0
- 22 47 1 0 0 0 0
- 22 25 1 0 0 0 0
- 22 48 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 25 2 0 0 0 0
- 25 26 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 29 2 0 0 0 0
- 27 28 2 0 0 0 0
- 27 31 1 0 0 0 0
- 27 32 1 0 0 0 0
- 28 49 1 0 0 0 0
- 29 50 1 0 0 0 0
- 29 30 1 0 0 0 0
- 30 31 2 0 0 0 0
- 30 51 1 0 0 0 0
- 31 33 1 0 0 0 0
- M END
- > <ID>
- Gau_25
- > <Cathepsin L nM>
- 41
- > <Cathepsin B nM>
- 4813
- > <FP:MACCS>
- 22 41 42 51 54 55 58 59 60 61 64 66 67 73 79 81 87 88 90 92 95 97 102 103 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 142 144 145 146 147 148 150 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Oue12b
- MOE2005 2D
- 40 41 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7940 -1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1280 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7480 1.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1460 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2480 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9950 2.6090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 4.7950 2.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4950 2.6120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 8.2480 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1210 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4580 0.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7480 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6950 2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2430 3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1640 3.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1610 4.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4900 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6170 5.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2800 6.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9900 5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1970 6.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8620 5.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2430 3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3250 3.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3220 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7520 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5520 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5050 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9070 -3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0050 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6070 -3.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7520 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2520 -1.2730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0000 0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5980 1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 2 0 0 0 0
- 9 12 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 28 1 0 0 0 0
- 12 18 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 19 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 31 1 0 0 0 0
- 17 39 2 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 1 0 0 0 0
- 39 40 1 0 0 0 0
- M END
- > <ID>
- Oue12b
- > <Cathepsin L nM>
- 3600
- > <Cathepsin B nM>
- 4350
- > <FP:MACCS>
- 41 42 59 64 79 81 82 87 88 90 91 92 100 107 110 111 117 118 128 129 134 138 142 145 147 150 151 153 154 155 156 158 161 162 163 164 165
- $$$$
- Per_12
- MOE2005 2D
- 59 62 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2590 -1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5180 -2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0180 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7410 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2410 -1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9820 -2.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.0880 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.0980 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8040 0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4900 -1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7840 -2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7590 1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2590 1.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5180 2.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7770 3.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5360 5.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2940 6.4590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7590 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0720 -2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6320 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6490 -2.4810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0620 -0.5070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3650 -5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8770 -3.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6580 -2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1450 -4.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2920 -2.8810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7310 -4.6280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6070 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0930 1.0540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1250 -3.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5750 -3.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7040 0.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2710 -1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4900 -2.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2780 -0.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5160 1.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0390 1.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5820 1.6240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3090 -1.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0720 -2.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5480 -3.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0060 -3.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7180 2.5590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8520 3.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8630 4.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2540 1.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5070 -6.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0420 -6.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3960 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0330 -3.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5150 -1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9800 -1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6260 -5.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9890 -4.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 33 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 34 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 22 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 35 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 36 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 37 1 0 0 0 0
- 10 14 1 0 0 0 0
- 10 13 1 0 0 0 0
- 10 16 1 0 0 0 0
- 11 15 1 0 0 0 0
- 11 38 1 0 0 0 0
- 11 39 1 0 0 0 0
- 11 12 1 0 0 0 0
- 12 40 1 0 0 0 0
- 12 41 1 0 0 0 0
- 12 13 1 0 0 0 0
- 13 42 1 0 0 0 0
- 13 43 1 0 0 0 0
- 14 44 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 45 1 0 0 0 0
- 15 46 1 0 0 0 0
- 15 47 1 0 0 0 0
- 16 17 2 0 0 0 0
- 16 18 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 48 1 0 0 0 0
- 19 49 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 50 1 0 0 0 0
- 20 21 3 0 0 0 0
- 22 24 2 0 0 0 0
- 22 25 1 0 0 0 0
- 23 26 1 0 0 0 0
- 23 31 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 24 51 1 0 0 0 0
- 27 32 1 0 0 0 0
- 27 52 1 0 0 0 0
- 27 53 1 0 0 0 0
- 27 30 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 54 1 0 0 0 0
- 28 32 1 0 0 0 0
- 28 55 1 0 0 0 0
- 29 31 1 0 0 0 0
- 29 56 1 0 0 0 0
- 29 57 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 58 1 0 0 0 0
- 30 59 1 0 0 0 0
- M END
- > <ID>
- Per_12
- > <Cathepsin L nM>
- 24000
- > <Cathepsin B nM>
- 4200
- > <FP:MACCS>
- 36 41 47 54 57 62 65 66 75 77 79 81 82 83 85 86 88 90 91 92 95 96 98 100 104 106 109 110 111 112 117 118 120 121 122 125 128 129 131 132 133 135 136 137 138 142 145 146 147 148 151 153 154 155 156 157 158 159 161 162 163 164 165
- $$$$
- Gau_08
- MOE2005 2D
- 44 45 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0130 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7570 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2430 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4870 -2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2300 -3.9090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -1.4730 -5.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7160 -6.4990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7680 -5.9600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1780 -4.4470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7300 -3.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4730 -5.2190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -3.7160 -6.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9730 -5.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7160 -6.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7300 -3.9320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8490 -2.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4680 -1.0380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2300 -3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7970 -5.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7160 -4.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2030 -9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2570 -1.2870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4600 -7.8170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7630 -7.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1570 -8.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5950 1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6190 -3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1050 1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4430 -1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8300 -2.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3350 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0730 -4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2590 -6.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7930 -7.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1350 -2.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7810 -5.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.6030 -6.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.0830 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.7780 -4.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2450 -8.5260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7980 -10.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1610 -9.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 28 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 29 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 24 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 30 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 31 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 1 0 0 0
- 7 8 1 0 0 0 0
- 7 32 1 6 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 33 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 1 0 0 0
- 13 34 1 6 0 0 0
- 14 35 1 0 0 0 0
- 14 25 1 0 0 0 0
- 14 36 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 37 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 3 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 38 1 0 0 0 0
- 21 39 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 40 1 0 0 0 0
- 22 41 1 0 0 0 0
- 23 25 1 0 0 0 0
- 23 43 1 0 0 0 0
- 23 42 1 0 0 0 0
- 23 44 1 0 0 0 0
- 25 26 2 0 0 0 0
- 25 27 2 0 0 0 0
- M END
- > <ID>
- Gau_08
- > <Cathepsin L nM>
- 911
- > <Cathepsin B nM>
- 3854
- > <FP:MACCS>
- 22 41 42 51 54 55 58 60 61 66 67 73 79 86 87 88 90 92 93 95 97 102 104 106 107 110 111 112 115 117 124 130 131 132 133 134 136 142 146 147 148 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Gau_20
- MOE2005 2D
- 51 53 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2580 -1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7590 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7410 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2410 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 0.0300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 5.2580 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0170 -2.5580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9640 -2.0230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5520 -0.5060 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2410 1.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7410 1.3440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- 7.4830 2.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9830 2.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7240 3.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3710 6.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9540 5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4660 5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0140 5.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5630 6.0030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9900 1.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0100 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 0.0600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7580 -1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2580 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2410 1.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7410 1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5000 0.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0000 0.0990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2000 -0.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8650 -2.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1650 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1340 2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8340 2.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9000 1.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6340 2.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1410 2.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5240 3.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3780 7.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5540 7.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1240 5.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0140 3.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9370 -0.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7160 -1.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3650 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6650 -2.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6340 2.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3340 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 33 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 34 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 35 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 36 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 37 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 0 0 0 0
- 7 8 1 6 0 0 0
- 7 38 1 1 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 39 1 0 0 0 0
- 13 22 1 6 0 0 0
- 13 14 1 0 0 0 0
- 13 40 1 1 0 0 0
- 14 15 2 0 0 0 0
- 14 16 1 0 0 0 0
- 16 19 1 0 0 0 0
- 16 41 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 42 1 0 0 0 0
- 17 43 1 0 0 0 0
- 17 18 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 44 1 0 0 0 0
- 18 45 1 0 0 0 0
- 19 20 1 0 0 0 0
- 20 21 3 0 0 0 0
- 22 46 1 0 0 0 0
- 22 25 1 0 0 0 0
- 22 47 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 25 2 0 0 0 0
- 25 26 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 29 2 0 0 0 0
- 27 28 2 0 0 0 0
- 27 31 1 0 0 0 0
- 27 48 1 0 0 0 0
- 28 49 1 0 0 0 0
- 29 50 1 0 0 0 0
- 29 30 1 0 0 0 0
- 30 31 2 0 0 0 0
- 30 51 1 0 0 0 0
- 31 32 1 0 0 0 0
- M END
- > <ID>
- Gau_20
- > <Cathepsin L nM>
- 15
- > <Cathepsin B nM>
- 3453
- > <FP:MACCS>
- 22 41 42 46 51 54 55 58 59 60 61 64 66 67 73 79 81 87 88 90 92 95 97 102 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 142 145 146 147 148 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Rob_12
- MOE2005 2D
- 66 68 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -0.0010 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5990 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3010 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2980 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5970 -3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5960 -4.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5960 -6.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8970 -0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8980 -2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5990 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4960 -0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4940 2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6900 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3900 4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0920 3.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3920 1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0920 2.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6900 3.7550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9890 4.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2880 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5870 4.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0390 0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1810 1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4090 2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1990 2.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6380 0.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9980 0.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3390 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1010 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3010 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5010 3.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2590 -2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0080 -1.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7780 -3.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 1.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9380 -2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6000 -4.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2610 -2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8340 -0.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4960 -1.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1560 2.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4940 3.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.1010 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8720 2.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6190 5.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1620 5.4240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6810 4.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9100 3.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1630 0.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6210 0.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2170 5.4240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7600 5.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5170 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0600 2.8370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.6260 3.9070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 33 1 1 0 0 0
- 1 12 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 2 1 6 0 0 0
- 2 34 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 35 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 37 1 0 0 0 0
- 3 36 1 0 0 0 0
- 3 38 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 39 1 0 0 0 0
- 5 41 1 0 0 0 0
- 5 40 1 0 0 0 0
- 5 42 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 7 43 1 0 0 0 0
- 9 44 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 45 1 0 0 0 0
- 10 11 3 0 0 0 0
- 12 13 1 0 0 0 0
- 12 17 2 0 0 0 0
- 13 14 2 0 0 0 0
- 13 46 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 18 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 47 1 0 0 0 0
- 16 48 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 49 1 0 0 0 0
- 18 20 2 0 0 0 0
- 18 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 2 0 0 0 0
- 19 50 1 0 0 0 0
- 20 51 1 0 0 0 0
- 21 52 1 0 0 0 0
- 21 23 2 0 0 0 0
- 22 23 1 0 0 0 0
- 22 28 1 0 0 0 0
- 23 53 1 0 0 0 0
- 24 29 1 0 0 0 0
- 24 54 1 0 0 0 0
- 24 55 1 0 0 0 0
- 24 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 56 1 0 0 0 0
- 25 29 1 0 0 0 0
- 25 57 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 58 1 0 0 0 0
- 26 59 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 60 1 0 0 0 0
- 27 61 1 0 0 0 0
- 29 30 1 0 0 0 0
- 30 62 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 63 1 0 0 0 0
- 31 64 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 65 1 0 0 0 0
- 32 66 1 0 0 0 0
- M END
- > <ID>
- Rob_12
- > <Cathepsin L nM>
- 140
- > <Cathepsin B nM>
- 3343
- > <FP:MACCS>
- 41 62 74 75 79 82 85 86 90 91 92 95 98 100 104 109 110 111 115 117 118 120 121 122 125 128 129 131 132 133 135 137 138 139 142 145 147 148 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Ryd_04
- MOE2005 2D
- 40 40 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7560 1.2960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2480 -1.4450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 2.5670 -2.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7070 -2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0600 -4.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4080 -1.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7560 -1.2960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1520 -2.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2720 -3.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9820 -4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3840 -4.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.8900 -2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5490 -3.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2470 -0.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7770 1.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7140 0.4880 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 5.2440 1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1870 1.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5010 2.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2430 3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0910 3.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7720 4.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9120 4.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3960 5.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6330 4.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7110 2.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4670 1.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8860 2.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9550 3.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0250 -0.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7160 -0.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0920 -1.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1830 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1810 1.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6500 0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4060 -0.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8250 0.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8940 2.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6530 -1.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 8 1 0 0 0 0
- 1 2 3 0 0 0 0
- 3 8 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 13 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 12 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 32 1 0 0 0 0
- 17 32 1 0 0 0 0
- 17 34 1 0 0 0 0
- 17 31 1 0 0 0 0
- 17 18 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 21 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 27 1 0 0 0 0
- 23 25 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 26 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 32 33 1 0 0 0 0
- 34 35 1 0 0 0 0
- 34 40 2 0 0 0 0
- 35 36 1 0 0 0 0
- 36 38 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 39 1 0 0 0 0
- M END
- > <ID>
- Ryd_04
- > <Cathepsin L nM>
- 1200
- > <Cathepsin B nM>
- 3300
- > <FP:MACCS>
- 41 74 75 77 79 83 85 90 91 92 93 95 96 100 104 108 110 111 115 117 121 122 123 126 128 129 136 137 141 142 146 147 148 149 150 151 153 154 155 156 157 158 159 160 161 164 165
- $$$$
- Tri39h
- MOE2005 2D
- 55 58 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7580 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5160 -2.5890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1160 -2.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7740 -3.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2740 -3.8840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5700 -3.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7830 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9630 -5.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2000 -6.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5120 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2650 -7.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2780 -7.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8160 -5.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2190 -6.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9980 -5.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8240 -3.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0050 -4.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2420 -2.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5300 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2360 -2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3070 -2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0310 -5.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5310 -5.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2890 -6.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2890 -6.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6950 -7.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7890 -6.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3950 -7.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5310 -5.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0310 -5.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7730 -3.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3670 -2.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2730 -3.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6670 -2.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9060 -3.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5280 -2.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3350 -4.3780 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
- 12.3010 -3.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3440 -5.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9200 -6.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5630 -6.7520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 13.9290 -6.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2520 -5.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7880 -5.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.1480 -7.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6680 -5.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.3040 -7.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0000 -8.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6340 -9.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.3110 -10.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7760 -9.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4150 -8.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2600 -7.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.8960 -9.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 5 8 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 11 13 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 14 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 20 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 24 34 2 0 0 0 0
- 26 27 1 0 0 0 0
- 26 28 2 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 32 2 0 0 0 0
- 31 36 2 0 0 0 0
- 31 41 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 34 1 0 0 0 0
- 34 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 40 1 0 0 0 0
- 40 42 1 0 0 0 0
- 40 41 2 0 0 0 0
- 42 43 1 0 0 0 0
- 42 53 1 0 0 0 0
- 43 45 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 46 1 0 0 0 0
- 46 48 1 0 0 0 0
- 46 47 1 0 0 0 0
- 46 49 1 0 0 0 0
- 49 50 1 0 0 0 0
- 50 52 1 0 0 0 0
- 50 51 1 0 0 0 0
- 50 53 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 1 0 0 0 0
- M CHG 1 38 1
- M END
- > <ID>
- Tri39h
- > <Cathepsin L nM>
- 74000
- > <Cathepsin B nM>
- 3100
- > <FP:MACCS>
- 36 38 41 43 47 49 57 62 65 75 77 80 81 83 85 86 88 90 91 92 95 96 97 98 100 104 106 109 110 111 112 117 118 120 121 122 125 128 129 131 132 133 135 137 138 142 145 147 148 151 153 154 156 157 158 159 161 162 163 164 165
- $$$$
- Tri39e
- MOE2005 2D
- 56 59 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7420 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4840 -2.6070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0840 -2.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7260 -3.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2260 -3.9110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5300 -3.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7170 -5.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9000 -5.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1210 -6.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5860 -6.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1800 -7.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3630 -7.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8810 -5.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2980 -6.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0610 -5.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8720 -3.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0550 -4.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2750 -2.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5680 -3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2090 -2.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3340 -2.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9680 -5.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4680 -5.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2110 -6.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2110 -6.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6040 -7.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7110 -6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3040 -7.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4680 -5.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9680 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7260 -3.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3330 -2.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2260 -3.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6330 -2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8570 -4.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4940 -2.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2810 -4.5140 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
- 12.2560 -3.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2720 -6.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4800 -6.9040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8430 -6.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4710 -8.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2780 -8.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2150 -9.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.8950 -8.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4000 -9.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9300 -9.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7840 -7.6680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 15.3840 -8.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.2840 -7.6760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8780 -8.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8900 -6.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.9100 -6.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4280 -5.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9520 -5.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 5 8 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 11 13 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 14 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 20 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 24 34 2 0 0 0 0
- 26 27 1 0 0 0 0
- 26 28 2 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 32 2 0 0 0 0
- 31 36 2 0 0 0 0
- 31 42 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 34 1 0 0 0 0
- 34 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 40 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 42 2 0 0 0 0
- 41 43 1 0 0 0 0
- 41 54 1 0 0 0 0
- 43 45 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 46 1 0 0 0 0
- 46 48 1 0 0 0 0
- 46 47 1 0 0 0 0
- 46 49 1 0 0 0 0
- 49 51 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 54 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 53 1 0 0 0 0
- 54 55 1 0 0 0 0
- 54 56 1 0 0 0 0
- M CHG 1 38 1
- M END
- > <ID>
- Tri39e
- > <Cathepsin L nM>
- 7500
- > <Cathepsin B nM>
- 3000
- > <FP:MACCS>
- 36 38 41 43 47 49 62 65 75 77 79 80 81 83 84 85 86 88 90 91 92 96 97 100 104 106 110 111 112 117 118 120 121 122 125 128 129 131 133 135 137 138 142 145 147 148 151 153 154 156 158 161 162 163 164 165
- $$$$
- Bla_11
- MOE2005 2D
- 43 43 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.7590 1.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7410 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4820 -2.6080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5630 -2.0450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0450 -0.5630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2590 1.2840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -3.0180 2.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5180 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2770 3.8820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0360 5.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2940 6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5530 7.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2410 -1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2590 1.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2590 -1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7590 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7410 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2410 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0410 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1660 2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6590 2.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0770 3.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9490 4.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9600 5.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4350 -0.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2000 -1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7000 -0.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2840 -0.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8340 -2.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1980 -1.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2240 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8660 2.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2940 0.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6660 -2.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3660 -2.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3340 2.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6340 2.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 25 1 6 0 0 0
- 1 18 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 1 0 0 0
- 2 7 1 0 0 0 0
- 2 26 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 7 14 1 1 0 0 0
- 7 8 1 0 0 0 0
- 7 27 1 6 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 28 1 0 0 0 0
- 11 29 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 30 1 0 0 0 0
- 12 13 3 0 0 0 0
- 14 31 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 32 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 33 1 0 0 0 0
- 16 35 1 0 0 0 0
- 16 34 1 0 0 0 0
- 16 36 1 0 0 0 0
- 17 38 1 0 0 0 0
- 17 37 1 0 0 0 0
- 17 39 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 40 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 41 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 24 1 0 0 0 0
- 22 42 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 43 1 0 0 0 0
- M END
- > <ID>
- Bla_11
- > <Cathepsin L nM>
- 13
- > <Cathepsin B nM>
- 2993
- > <FP:MACCS>
- 41 42 46 54 74 79 82 87 90 91 92 95 100 104 106 107 110 111 112 115 117 128 131 134 142 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Gau_13
- MOE2005 2D
- 54 56 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2470 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7470 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7530 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2530 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 5.2470 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9460 -2.0590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5480 -0.5660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9930 -2.6140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2530 1.2850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7530 1.2810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 7.5000 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5070 2.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0070 2.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7600 3.8800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0660 5.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6180 5.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5140 5.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 4.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4300 6.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0040 1.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9960 -1.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2470 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2400 -3.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4930 -2.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7470 -1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4930 -2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7400 -3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4860 -5.2310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2000 0.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8440 -2.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1440 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1560 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8560 2.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9000 1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6560 2.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1530 2.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9360 -0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7050 -1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5600 3.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0490 3.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1720 5.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6210 7.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4440 7.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2950 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6290 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6370 -4.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2930 -2.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3490 -0.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.6930 -2.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 34 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 35 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 36 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 37 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 38 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 0 0 0 0
- 7 8 1 6 0 0 0
- 7 39 1 1 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 40 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 6 0 0 0
- 13 41 1 1 0 0 0
- 14 42 1 0 0 0 0
- 14 23 1 0 0 0 0
- 14 43 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 44 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 3 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 45 1 0 0 0 0
- 21 46 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 47 1 0 0 0 0
- 22 48 1 0 0 0 0
- 23 25 2 0 0 0 0
- 23 24 2 0 0 0 0
- 23 26 1 0 0 0 0
- 26 49 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 50 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 30 2 0 0 0 0
- 28 29 2 0 0 0 0
- 28 32 1 0 0 0 0
- 28 51 1 0 0 0 0
- 29 52 1 0 0 0 0
- 30 53 1 0 0 0 0
- 30 31 1 0 0 0 0
- 31 32 2 0 0 0 0
- 31 54 1 0 0 0 0
- 32 33 1 0 0 0 0
- M END
- > <ID>
- Gau_13
- > <Cathepsin L nM>
- 86
- > <Cathepsin B nM>
- 2777
- > <FP:MACCS>
- 22 41 42 51 54 55 58 60 61 66 67 73 79 86 87 88 90 91 92 95 97 102 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 138 142 145 146 147 148 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Ale_26
- MOE2005 2D
- 91 93 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7390 1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2390 1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2610 -1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7610 -1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0230 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4770 -2.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2160 -3.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4550 -5.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7160 -3.9300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4540 -5.2350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -3.6930 -6.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4320 -7.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6700 -9.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9320 -7.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9540 -5.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7160 -3.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6930 -6.5540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4770 -2.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.1930 -6.5670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -9.0640 -7.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0850 -5.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4950 -7.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5880 -9.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5080 -5.8370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -11.7290 -4.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.5850 -3.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -13.0940 -5.5880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -13.2380 -7.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.7460 -9.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.6030 -7.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.8240 -6.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.3150 -4.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -15.6800 -5.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.1710 -3.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.8060 -2.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -15.3920 -2.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -15.2490 -0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.4700 0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.3260 1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -17.5470 2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -18.9120 1.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -19.0560 0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -17.8350 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2000 -0.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1300 2.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8300 2.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2000 0.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8700 -2.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1540 -2.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1750 -3.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2540 -5.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7810 -5.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7670 -7.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0320 -8.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.7040 -9.7350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0620 -10.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6370 -8.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9420 -6.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.1320 -7.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9210 -9.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.3890 -7.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4430 -2.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0860 -1.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5110 -3.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5930 -7.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.0510 -4.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.5830 -4.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.7340 -8.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.0920 -7.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.2450 -6.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.6400 -7.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.9370 -8.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.9410 -9.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.8610 -10.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5520 -9.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.6420 -8.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.1270 -5.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.3120 -6.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.5210 -7.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.1780 -4.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.2260 -5.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.1820 -6.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.0920 -1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.7320 0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.2340 2.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.4320 3.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -19.8890 2.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -20.1480 -0.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.9500 -1.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 46 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 47 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 48 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 49 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 50 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 51 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 52 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 11 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 20 1 0 0 0 0
- 12 17 1 0 0 0 0
- 12 13 1 1 0 0 0
- 12 53 1 6 0 0 0
- 13 54 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 55 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 56 1 0 0 0 0
- 15 58 1 0 0 0 0
- 15 57 1 0 0 0 0
- 15 59 1 0 0 0 0
- 16 61 1 0 0 0 0
- 16 60 1 0 0 0 0
- 16 62 1 0 0 0 0
- 17 18 2 0 0 0 0
- 17 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 63 1 0 0 0 0
- 20 65 1 0 0 0 0
- 20 64 1 0 0 0 0
- 20 66 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 67 1 0 0 0 0
- 22 25 2 0 0 0 0
- 22 24 1 0 0 0 0
- 23 68 1 0 0 0 0
- 23 26 1 0 0 0 0
- 23 69 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 70 1 0 0 0 0
- 24 71 1 0 0 0 0
- 26 27 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 29 1 0 0 0 0
- 29 34 1 0 0 0 0
- 29 30 1 6 0 0 0
- 29 72 1 1 0 0 0
- 30 73 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 74 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 76 1 0 0 0 0
- 31 75 1 0 0 0 0
- 31 77 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 78 1 0 0 0 0
- 33 80 1 0 0 0 0
- 33 79 1 0 0 0 0
- 33 81 1 0 0 0 0
- 34 35 1 0 0 0 0
- 34 36 1 0 0 0 0
- 35 83 1 0 0 0 0
- 35 82 1 0 0 0 0
- 35 84 1 0 0 0 0
- 36 37 2 0 0 0 0
- 36 38 1 0 0 0 0
- 38 39 1 0 0 0 0
- 39 85 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 86 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 45 2 0 0 0 0
- 41 42 2 0 0 0 0
- 41 87 1 0 0 0 0
- 42 43 1 0 0 0 0
- 42 88 1 0 0 0 0
- 43 44 2 0 0 0 0
- 43 89 1 0 0 0 0
- 44 90 1 0 0 0 0
- 44 45 1 0 0 0 0
- 45 91 1 0 0 0 0
- M END
- > <ID>
- Ale_26
- > <Cathepsin L nM>
- 49
- > <Cathepsin B nM>
- 2600
- > <FP:MACCS>
- 23 74 75 79 80 83 85 86 90 91 92 93 95 96 97 100 104 106 108 109 110 111 115 116 117 121 122 123 125 126 128 129 132 133 136 137 138 140 141 142 143 145 146 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Bla_14
- MOE2005 2D
- 53 54 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.7580 -1.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7420 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4830 2.6080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0460 0.5620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5620 2.0460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2580 -1.2840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -3.0170 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5170 -2.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2750 -3.8820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0340 -5.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2920 -6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5500 -7.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2420 1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2580 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2420 -1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7420 -1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7580 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2580 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7580 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2580 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2410 -1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7420 -1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0170 2.5400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1650 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6580 -2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0750 -3.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9480 -4.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9580 -5.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4350 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2010 1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7000 0.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1980 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8350 2.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2850 0.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2940 -0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8650 -2.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2230 -1.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6350 -2.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3350 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3650 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6650 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1650 2.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2000 -0.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8350 -2.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1350 -2.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 31 1 1 0 0 0
- 1 18 1 0 0 0 0
- 1 3 1 6 0 0 0
- 1 2 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 32 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 7 14 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 33 1 1 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 34 1 0 0 0 0
- 11 35 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 36 1 0 0 0 0
- 12 13 3 0 0 0 0
- 14 37 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 38 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 39 1 0 0 0 0
- 16 41 1 0 0 0 0
- 16 40 1 0 0 0 0
- 16 42 1 0 0 0 0
- 17 44 1 0 0 0 0
- 17 43 1 0 0 0 0
- 17 45 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 46 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 47 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 24 1 0 0 0 0
- 22 48 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 49 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 29 2 0 0 0 0
- 25 26 2 0 0 0 0
- 25 50 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 30 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 51 1 0 0 0 0
- 28 52 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 53 1 0 0 0 0
- M END
- > <ID>
- Bla_14
- > <Cathepsin L nM>
- 2792
- > <Cathepsin B nM>
- 2476
- > <FP:MACCS>
- 41 42 54 62 74 79 82 87 90 91 92 95 100 104 106 107 110 111 112 115 117 125 128 131 134 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Tri18g
- MOE2005 2D
- 40 41 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7590 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5170 2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4310 1.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4420 3.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7760 3.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4240 3.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5340 5.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7930 6.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2930 6.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5900 5.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0340 5.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8030 7.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9830 7.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2210 9.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4910 8.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2860 9.6630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2560 9.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.7950 8.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1980 9.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9780 7.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8050 6.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9850 6.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2230 5.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5110 5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2540 4.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2880 4.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0520 7.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5520 7.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3100 9.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2930 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6860 5.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7930 6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3860 5.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5520 7.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0520 7.7340 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8100 9.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4170 10.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3100 9.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7170 10.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 12 2 0 0 0 0
- 9 13 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 25 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 28 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 27 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 2 0 0 0 0
- 29 31 1 0 0 0 0
- 29 39 2 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 1 0 0 0 0
- 39 40 1 0 0 0 0
- M END
- > <ID>
- Tri18g
- > <Cathepsin L nM>
- 17000
- > <Cathepsin B nM>
- 2300
- > <FP:MACCS>
- 41 46 54 66 79 82 87 90 91 92 95 100 104 107 110 111 112 117 118 128 129 131 133 134 136 142 145 147 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Hir13b
- MOE2005 2D
- 73 76 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0950 1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2560 -1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4560 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5120 -2.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2690 -3.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7680 -3.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2680 -3.8720 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7610 -2.3790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7760 -5.3790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0120 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5830 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7440 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9440 -1.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7560 1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2560 1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0120 2.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5540 0.7670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0120 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7170 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3010 2.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5360 3.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7240 4.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5410 4.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3190 5.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0270 5.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2600 6.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8020 6.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3220 4.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7380 5.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5030 4.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3150 3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7200 2.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4980 3.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7560 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2560 1.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 5.2440 -1.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9880 -2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2310 -3.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1950 -3.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6260 -4.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2680 -4.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9100 -1.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9030 -3.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3280 -0.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3210 -2.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6000 -1.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8610 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 -0.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2560 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2440 -1.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6520 2.6330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7720 3.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0680 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4410 3.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7490 1.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6050 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6370 5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9780 5.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.1420 7.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.5150 7.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9980 6.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6140 8.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0320 8.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1870 4.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.2860 5.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0230 3.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9910 2.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6500 2.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5190 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 16 1 0 0 0 0
- 1 14 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 12 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 20 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 18 33 1 0 0 0 0
- 18 21 1 0 0 0 0
- 18 36 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 24 27 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 27 30 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 30 33 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 51 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 50 1 0 0 0 0
- 38 49 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 52 1 0 0 0 0
- 39 47 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 48 1 0 0 0 0
- 40 45 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 46 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 54 2 0 0 0 0
- 53 55 2 0 0 0 0
- 53 59 1 0 0 0 0
- 55 56 1 0 0 0 0
- 56 57 2 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 1 0 0 0 0
- 58 60 1 0 0 0 0
- 58 72 2 0 0 0 0
- 60 61 1 0 0 0 0
- 60 62 2 0 0 0 0
- 62 63 1 0 0 0 0
- 62 68 1 0 0 0 0
- 63 64 1 0 0 0 0
- 64 66 1 0 0 0 0
- 64 65 1 0 0 0 0
- 64 67 1 0 0 0 0
- 68 69 1 0 0 0 0
- 68 70 2 0 0 0 0
- 70 71 1 0 0 0 0
- 70 72 1 0 0 0 0
- 72 73 1 0 0 0 0
- M END
- > <ID>
- Hir13b
- > <Cathepsin L nM>
- 7500
- > <Cathepsin B nM>
- 2100
- > <FP:MACCS>
- 42 52 54 57 62 65 66 72 79 80 83 90 91 92 93 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 124 125 126 127 128 129 131 133 134 136 137 140 142 143 145 146 147 149 151 152 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Ryd_20
- MOE2005 2D
- 78 78 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.3290 1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0350 3.5210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -1.8960 5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0960 5.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0350 6.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8840 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6580 2.9270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3330 4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4320 5.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.8160 6.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6580 5.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1460 3.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2950 4.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3250 2.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3080 1.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9230 2.7260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -5.9060 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.7270 1.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4820 0.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.1960 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1570 -0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.1790 -1.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.3780 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.1650 -2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9790 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5040 1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9160 2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.5500 1.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0920 0.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9230 3.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6330 3.4910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6470 4.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.2310 3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.2480 4.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.8290 3.4300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -9.8460 4.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.6620 4.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.4490 6.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.1540 5.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.1930 6.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.1720 7.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.9720 7.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.1860 8.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.3710 7.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.4440 4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.0560 5.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.4760 4.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.8320 3.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7900 4.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5210 2.6960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5140 2.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.1190 2.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.1020 1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -13.7170 2.6350 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -13.7000 1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.5200 1.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.2760 0.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.9900 0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.0290 -0.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.2970 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.7100 2.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.3440 1.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.8850 0.0590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.9720 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.1720 -1.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.9580 -2.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.7720 -1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.7560 2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.4270 3.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -12.4340 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.0250 3.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.0420 4.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -16.3500 5.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.7620 6.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.3960 6.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.9380 4.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.3150 2.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 8 1 0 0 0 0
- 3 8 1 0 0 0 0
- 3 15 1 0 0 0 0
- 3 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 13 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 12 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 32 1 0 0 0 0
- 17 32 1 0 0 0 0
- 17 34 1 0 0 0 0
- 17 31 1 0 0 0 0
- 17 18 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 21 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 27 1 0 0 0 0
- 23 25 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 26 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 32 33 1 0 0 0 0
- 34 35 2 0 0 0 0
- 34 51 1 0 0 0 0
- 36 51 1 0 0 0 0
- 36 53 1 0 0 0 0
- 36 50 1 0 0 0 0
- 36 37 1 0 0 0 0
- 37 39 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 40 1 0 0 0 0
- 40 42 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 46 1 0 0 0 0
- 42 44 1 0 0 0 0
- 42 43 1 0 0 0 0
- 42 45 1 0 0 0 0
- 46 48 1 0 0 0 0
- 46 47 1 0 0 0 0
- 46 49 1 0 0 0 0
- 51 52 1 0 0 0 0
- 53 54 2 0 0 0 0
- 53 70 1 0 0 0 0
- 55 70 1 0 0 0 0
- 55 72 1 0 0 0 0
- 55 69 1 0 0 0 0
- 55 56 1 0 0 0 0
- 56 58 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 59 1 0 0 0 0
- 59 61 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 65 1 0 0 0 0
- 61 63 1 0 0 0 0
- 61 62 1 0 0 0 0
- 61 64 1 0 0 0 0
- 65 67 1 0 0 0 0
- 65 66 1 0 0 0 0
- 65 68 1 0 0 0 0
- 70 71 1 0 0 0 0
- 72 73 1 0 0 0 0
- 72 78 2 0 0 0 0
- 73 74 1 0 0 0 0
- 74 76 1 0 0 0 0
- 74 75 1 0 0 0 0
- 74 77 1 0 0 0 0
- M END
- > <ID>
- Ryd_20
- > <Cathepsin L nM>
- 140
- > <Cathepsin B nM>
- 2000
- > <FP:MACCS>
- 41 54 74 75 77 79 83 85 90 91 92 93 95 96 100 104 108 110 111 115 117 121 122 123 126 128 129 131 136 137 140 141 142 146 147 148 149 150 151 153 154 155 156 157 158 159 160 161 164 165
- $$$$
- Gau_09
- MOE2005 2D
- 44 45 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0220 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7390 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2610 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5220 -2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2830 -3.8780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -1.5440 -5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.8050 -6.4890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2390 -4.4440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8490 -5.9220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7830 -3.8650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5440 -5.1580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -3.8050 -6.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0440 -5.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8050 -6.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7830 -3.8400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8820 -2.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4820 -0.9360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2830 -3.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8680 -5.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7720 -4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.3270 -9.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5660 -7.7560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8590 -6.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2730 -8.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6090 1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5690 -3.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9390 -1.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0910 1.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4610 -1.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8830 -2.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3740 -2.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1440 -4.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3420 -6.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8920 -7.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1740 -2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8620 -5.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.6870 -6.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1230 -2.8630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.8410 -4.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.3610 -8.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9360 -10.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2930 -9.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 27 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 28 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 29 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 30 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 31 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 1 0 0 0
- 7 8 1 0 0 0 0
- 7 32 1 6 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 33 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 1 0 0 0
- 13 34 1 6 0 0 0
- 14 35 1 0 0 0 0
- 14 24 1 0 0 0 0
- 14 36 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 37 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 3 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 38 1 0 0 0 0
- 21 39 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 40 1 0 0 0 0
- 22 41 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 43 1 0 0 0 0
- 23 42 1 0 0 0 0
- 23 44 1 0 0 0 0
- 24 25 2 0 0 0 0
- 24 26 2 0 0 0 0
- M END
- > <ID>
- Gau_09
- > <Cathepsin L nM>
- 1035
- > <Cathepsin B nM>
- 1980
- > <FP:MACCS>
- 22 41 42 51 54 55 58 60 61 66 67 73 79 86 88 90 92 93 95 97 102 104 106 107 110 111 112 115 117 124 130 131 132 133 134 136 142 146 147 148 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Men_21
- MOE2005 2D
- 61 61 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7580 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2580 1.2860 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 2.8580 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5160 2.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5920 1.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6010 3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2730 3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5310 5.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5740 5.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9370 6.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4880 4.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8730 4.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7730 3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7660 2.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9730 3.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7800 5.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0940 -1.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7420 1.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7580 1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0360 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 6.7580 1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2580 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0150 2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5150 2.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5080 1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7150 2.5280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5220 3.7350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8900 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2310 3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0420 0.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3830 0.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6320 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9730 2.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4000 -1.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8940 -1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5150 2.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7420 -1.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9840 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7270 -3.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1200 -4.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0700 -1.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0610 -3.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2420 -1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2580 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8520 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0150 -2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2150 -2.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2730 -3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0310 -5.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5310 -5.1690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1250 -4.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1370 -6.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9060 -5.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2460 -6.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7730 -3.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1790 -4.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0160 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1840 -2.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 20 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 47 1 0 0 0 0
- 2 60 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 19 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 21 1 0 0 0 0
- 6 8 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 9 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 15 1 0 0 0 0
- 10 12 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 18 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 39 2 0 0 0 0
- 22 23 1 0 0 0 0
- 22 38 1 0 0 0 0
- 23 37 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 40 1 0 0 0 0
- 24 35 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 36 1 0 0 0 0
- 25 33 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 34 1 0 0 0 0
- 26 31 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 32 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 46 2 0 0 0 0
- 41 44 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 45 1 0 0 0 0
- 42 43 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 49 2 0 0 0 0
- 49 50 1 0 0 0 0
- 49 51 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 58 2 0 0 0 0
- 52 56 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 57 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 60 1 0 0 0 0
- 60 61 1 0 0 0 0
- M END
- > <ID>
- Men_21
- > <Cathepsin L nM>
- 17
- > <Cathepsin B nM>
- 1950
- > <FP:MACCS>
- 53 54 72 74 79 82 84 90 91 92 95 97 100 104 109 110 111 114 115 116 117 128 129 131 132 136 138 139 140 141 142 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Rob_01
- MOE2005 2D
- 39 39 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2570 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5140 -2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0140 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7430 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2430 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9860 -2.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -5.2430 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5000 -0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7430 -1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4860 -2.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2570 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5140 2.5740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7570 1.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2710 3.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5280 5.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7840 6.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6060 1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0940 1.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4570 -1.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1190 -3.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5810 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4060 1.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9000 1.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1130 -1.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4450 -2.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4640 0.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.1050 0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5360 -0.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9430 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5280 -2.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.0810 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4440 -3.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3140 2.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1860 3.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1940 4.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 21 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 22 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 23 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 24 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 25 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 10 9 1 1 0 0 0
- 9 26 1 0 0 0 0
- 10 15 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 27 1 6 0 0 0
- 11 28 1 0 0 0 0
- 11 13 1 0 0 0 0
- 11 29 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 31 1 0 0 0 0
- 12 30 1 0 0 0 0
- 12 32 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 33 1 0 0 0 0
- 14 35 1 0 0 0 0
- 14 34 1 0 0 0 0
- 14 36 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 17 2 0 0 0 0
- 16 18 1 0 0 0 0
- 16 37 1 0 0 0 0
- 18 38 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 39 1 0 0 0 0
- 19 20 3 0 0 0 0
- M END
- > <ID>
- Rob_01
- > <Cathepsin L nM>
- 42
- > <Cathepsin B nM>
- 1903
- > <FP:MACCS>
- 41 54 74 79 82 90 91 92 95 100 104 110 111 115 117 128 131 136 142 149 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Gau_14
- MOE2005 2D
- 54 56 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2460 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7460 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7540 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2540 1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 5.2460 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9440 -2.0630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5470 -0.5720 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9910 -2.6190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2540 1.2810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7540 1.2760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 7.5000 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5090 2.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0090 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7630 3.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0700 5.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6230 5.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5180 5.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0040 4.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4350 6.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0050 1.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9950 -1.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2450 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4910 -2.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7450 -1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4910 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2360 -3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7360 -3.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5000 -0.0470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9910 -2.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2000 0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8420 -2.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1420 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1580 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8580 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9000 1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6580 2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1540 2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9350 -0.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7040 -1.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5630 3.8780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0530 3.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1770 5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6280 7.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4500 6.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2960 1.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6290 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2910 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6330 -4.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3330 -4.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 35 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 36 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 37 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 38 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 39 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 0 0 0 0
- 7 8 1 6 0 0 0
- 7 40 1 1 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 41 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 6 0 0 0
- 13 42 1 1 0 0 0
- 14 43 1 0 0 0 0
- 14 23 1 0 0 0 0
- 14 44 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 45 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 3 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 46 1 0 0 0 0
- 21 47 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 48 1 0 0 0 0
- 22 49 1 0 0 0 0
- 23 25 2 0 0 0 0
- 23 24 2 0 0 0 0
- 23 26 1 0 0 0 0
- 26 50 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 51 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 30 2 0 0 0 0
- 28 29 2 0 0 0 0
- 28 32 1 0 0 0 0
- 28 34 1 0 0 0 0
- 29 33 1 0 0 0 0
- 30 52 1 0 0 0 0
- 30 31 1 0 0 0 0
- 31 32 2 0 0 0 0
- 31 53 1 0 0 0 0
- 32 54 1 0 0 0 0
- M END
- > <ID>
- Gau_14
- > <Cathepsin L nM>
- 105
- > <Cathepsin B nM>
- 1844
- > <FP:MACCS>
- 22 41 42 51 54 55 58 60 61 66 67 73 79 86 87 88 90 91 92 95 97 102 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 138 142 144 145 146 147 148 150 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Tri39b
- MOE2005 2D
- 62 65 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7600 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5190 2.5870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1190 2.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7790 3.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2790 3.8800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5750 3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7900 5.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9700 5.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2090 6.5160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5030 6.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2750 7.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2680 7.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8080 5.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2100 6.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9910 5.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8190 3.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9990 4.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2380 2.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5260 3.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2390 2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3040 2.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0380 5.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5380 5.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2980 6.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2790 3.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6710 2.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7790 3.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3710 2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5380 5.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0380 5.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7980 6.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4060 7.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2980 6.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7060 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9110 3.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5320 2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3410 4.3620 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
- 12.3060 3.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3520 5.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5720 6.7350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9290 6.3360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5830 8.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3890 8.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.3420 9.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0130 8.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5330 9.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0570 9.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8860 7.4670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 15.4860 8.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.3860 7.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 17.1260 6.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0830 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7180 5.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.1700 6.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.1460 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.1800 8.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7530 9.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.1110 9.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.9950 6.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4990 5.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0300 5.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 5 8 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 11 13 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 14 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 20 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 24 34 2 0 0 0 0
- 26 27 1 0 0 0 0
- 26 28 2 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 32 2 0 0 0 0
- 31 36 2 0 0 0 0
- 31 42 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 34 1 0 0 0 0
- 34 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 40 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 42 2 0 0 0 0
- 41 43 1 0 0 0 0
- 41 60 1 0 0 0 0
- 43 45 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 46 1 0 0 0 0
- 46 48 1 0 0 0 0
- 46 47 1 0 0 0 0
- 46 49 1 0 0 0 0
- 49 51 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 60 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 56 1 0 0 0 0
- 52 54 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 55 1 0 0 0 0
- 56 58 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 59 1 0 0 0 0
- 60 61 1 0 0 0 0
- 60 62 1 0 0 0 0
- M CHG 1 38 1
- M END
- > <ID>
- Tri39b
- > <Cathepsin L nM>
- 12000
- > <Cathepsin B nM>
- 1700
- > <FP:MACCS>
- 36 38 41 43 47 49 62 65 74 75 77 79 80 81 83 85 86 88 90 91 92 93 96 97 100 104 106 108 110 111 112 116 117 118 120 121 122 125 128 129 131 133 135 137 138 142 145 147 148 149 151 153 154 156 158 160 161 162 163 164 165
- $$$$
- Bla_19
- MOE2005 2D
- 57 58 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.7600 -1.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7400 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4800 2.6090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0450 0.5650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5650 2.0450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2600 -1.2820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -3.0200 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5200 -2.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2800 -3.8800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0390 -5.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2990 -6.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5590 -7.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2400 1.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2600 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2400 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7400 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7600 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2600 1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7600 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2600 1.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2400 -1.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7400 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2600 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1680 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6600 -2.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0800 -3.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9530 -4.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9640 -5.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4350 0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1990 1.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7000 0.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1960 1.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8320 2.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2840 0.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2940 -0.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8680 -2.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2250 -1.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6320 -2.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3320 -2.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3680 2.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6680 2.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1680 2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8680 2.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8320 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1320 -2.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2940 0.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.8670 2.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2250 1.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 32 1 1 0 0 0
- 1 18 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 6 0 0 0
- 2 7 1 0 0 0 0
- 2 33 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 7 14 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 34 1 1 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 35 1 0 0 0 0
- 11 36 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 37 1 0 0 0 0
- 12 13 3 0 0 0 0
- 14 38 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 39 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 40 1 0 0 0 0
- 16 42 1 0 0 0 0
- 16 41 1 0 0 0 0
- 16 43 1 0 0 0 0
- 17 45 1 0 0 0 0
- 17 44 1 0 0 0 0
- 17 46 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 47 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 48 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 24 1 0 0 0 0
- 22 49 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 50 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 29 2 0 0 0 0
- 25 26 2 0 0 0 0
- 25 51 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 52 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 31 1 0 0 0 0
- 28 53 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 54 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 56 1 0 0 0 0
- 30 55 1 0 0 0 0
- 30 57 1 0 0 0 0
- M END
- > <ID>
- Bla_19
- > <Cathepsin L nM>
- 560
- > <Cathepsin B nM>
- 1660
- > <FP:MACCS>
- 41 42 54 62 74 79 82 90 91 92 93 95 100 104 106 107 110 111 112 113 115 117 125 126 128 131 134 141 142 143 145 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Bla_12
- MOE2005 2D
- 53 54 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.7460 -1.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7540 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5090 2.5930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0510 0.5420 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5420 2.0510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2460 -1.3070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -2.9910 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4910 -2.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2370 -3.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9820 -5.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2280 -6.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4740 -7.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2540 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2460 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2540 -1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7540 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7460 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2460 1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7460 1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2460 1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2540 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7540 -1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1420 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6460 -2.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0370 -3.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9040 -4.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8990 -5.9810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4370 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2120 1.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7000 -0.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2170 1.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8580 2.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2920 0.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2870 -0.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8420 -2.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2040 -1.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6580 -2.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3580 -2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3420 2.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6420 2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1420 2.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8420 2.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2000 0.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8580 -2.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1580 -2.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 30 1 1 0 0 0
- 1 18 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 6 0 0 0
- 2 7 1 0 0 0 0
- 2 31 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 7 14 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 32 1 1 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 33 1 0 0 0 0
- 11 34 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 35 1 0 0 0 0
- 12 13 3 0 0 0 0
- 14 36 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 37 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 38 1 0 0 0 0
- 16 40 1 0 0 0 0
- 16 39 1 0 0 0 0
- 16 41 1 0 0 0 0
- 17 43 1 0 0 0 0
- 17 42 1 0 0 0 0
- 17 44 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 45 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 46 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 24 1 0 0 0 0
- 22 47 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 48 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 29 2 0 0 0 0
- 25 26 2 0 0 0 0
- 25 49 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 50 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 51 1 0 0 0 0
- 28 52 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 53 1 0 0 0 0
- M END
- > <ID>
- Bla_12
- > <Cathepsin L nM>
- 1473
- > <Cathepsin B nM>
- 1605
- > <FP:MACCS>
- 41 42 54 62 74 79 82 90 91 92 95 100 104 106 107 110 111 112 115 117 125 128 131 134 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Bla_23
- MOE2005 2D
- 58 59 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.7510 -1.2980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7490 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4970 2.6000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0480 0.5510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5510 2.0480 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2510 -1.2970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -3.0030 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5030 -2.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2540 -3.8950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0060 -5.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2570 -6.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5080 -7.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2490 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2510 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2490 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7490 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7510 1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2510 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7510 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2510 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2490 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7490 -1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4980 -1.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5020 1.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0000 -0.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1530 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6510 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0540 -3.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9240 -4.4200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9260 -5.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4360 0.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2070 1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7000 0.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2090 1.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8470 2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2880 0.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2900 -0.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8530 -2.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2130 -1.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6470 -2.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3470 -2.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3530 2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6530 2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1530 2.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8530 2.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8470 -2.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1470 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5990 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6010 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 34 1 1 0 0 0
- 1 18 1 0 0 0 0
- 1 3 1 6 0 0 0
- 1 2 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 35 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 7 14 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 36 1 1 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 37 1 0 0 0 0
- 11 38 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 39 1 0 0 0 0
- 12 13 3 0 0 0 0
- 14 40 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 41 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 42 1 0 0 0 0
- 16 44 1 0 0 0 0
- 16 43 1 0 0 0 0
- 16 45 1 0 0 0 0
- 17 47 1 0 0 0 0
- 17 46 1 0 0 0 0
- 17 48 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 49 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 50 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 24 1 0 0 0 0
- 22 51 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 52 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 29 2 0 0 0 0
- 25 26 2 0 0 0 0
- 25 53 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 54 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 30 1 0 0 0 0
- 28 55 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 56 1 0 0 0 0
- 30 32 2 0 0 0 0
- 30 31 2 0 0 0 0
- 30 33 1 0 0 0 0
- 33 57 1 0 0 0 0
- 33 58 1 0 0 0 0
- M END
- > <ID>
- Bla_23
- > <Cathepsin L nM>
- 470
- > <Cathepsin B nM>
- 1561
- > <FP:MACCS>
- 32 33 41 42 51 54 55 58 59 60 61 62 64 67 69 73 74 79 81 82 84 88 90 91 92 94 95 100 102 104 106 107 110 111 112 115 117 124 125 128 130 131 134 136 142 145 146 148 149 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Ald_12
- MOE2005 2D
- 64 67 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0080 1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3040 -0.7420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 1.3040 0.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3140 -2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6180 -2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1310 -2.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9110 -3.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6410 -0.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5880 1.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9840 -2.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2260 -1.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9950 -3.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1870 -3.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2530 -4.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7840 -4.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7260 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9020 -6.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7300 -7.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1080 -8.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2600 -7.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4630 -7.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7880 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6120 -5.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2940 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -2.5980 -1.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6080 1.4830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -2.6080 2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3140 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.8960 1.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1330 2.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3230 3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1240 3.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3310 4.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5230 3.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9120 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3180 3.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.9550 2.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2080 1.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8920 -0.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8840 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2840 -2.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1960 -0.0340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5000 0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9380 -1.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4540 1.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 -0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0980 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1080 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1510 2.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8140 2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8210 4.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5100 2.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4740 2.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7840 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7410 -2.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0780 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0710 -3.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3820 -1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4180 -2.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3920 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4350 0.5260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 26 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 9 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 8 1 0 0 0 0
- 6 12 2 0 0 0 0
- 6 17 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 11 2 0 0 0 0
- 12 13 1 0 0 0 0
- 12 14 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 16 1 0 0 0 0
- 16 18 2 0 0 0 0
- 16 17 1 0 0 0 0
- 17 24 2 0 0 0 0
- 18 19 1 0 0 0 0
- 18 20 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 2 0 0 0 0
- 22 23 1 0 0 0 0
- 22 24 1 0 0 0 0
- 24 25 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 44 2 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 42 1 0 0 0 0
- 29 31 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 38 1 0 0 0 0
- 31 33 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 34 1 0 0 0 0
- 34 36 1 0 0 0 0
- 34 35 1 0 0 0 0
- 34 37 1 0 0 0 0
- 38 40 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 41 1 0 0 0 0
- 42 43 1 0 0 0 0
- 42 45 1 0 0 0 0
- 45 47 2 0 0 0 0
- 45 46 1 0 0 0 0
- 45 48 2 0 0 0 0
- 46 49 1 0 0 0 0
- 46 55 2 0 0 0 0
- 49 50 1 0 0 0 0
- 49 57 2 0 0 0 0
- 50 51 1 0 0 0 0
- 50 63 2 0 0 0 0
- 51 52 1 0 0 0 0
- 51 53 2 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 1 0 0 0 0
- 55 56 1 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 1 0 0 0 0
- 59 61 2 0 0 0 0
- 59 60 1 0 0 0 0
- 61 63 1 0 0 0 0
- 61 62 1 0 0 0 0
- 63 64 1 0 0 0 0
- M END
- > <ID>
- Ald_12
- > <Cathepsin L nM>
- 1.9
- > <Cathepsin B nM>
- 1500
- > <FP:MACCS>
- 32 33 51 54 55 58 59 60 61 64 65 67 69 73 79 81 83 88 90 91 92 94 95 96 102 104 105 106 110 111 112 114 115 117 121 124 125 130 131 136 137 140 142 145 146 148 149 151 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Tri39c
- MOE2005 2D
- 60 63 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7590 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5170 2.5880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1170 2.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7760 3.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2760 3.8820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5720 3.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7860 5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9660 5.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2040 6.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5080 6.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2690 7.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2730 7.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8120 5.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2150 6.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9950 5.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8220 3.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0020 4.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2400 2.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5280 3.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2370 2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3060 2.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0340 5.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5340 5.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2930 6.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2930 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7000 7.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7930 6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4000 7.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5340 5.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0340 5.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7760 3.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3690 2.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2760 3.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6690 2.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9080 3.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5300 2.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3380 4.3710 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
- 12.3040 3.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3480 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9240 6.3440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5670 6.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8780 5.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.9330 6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2560 5.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7910 5.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.1520 6.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6710 5.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.3080 7.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0060 8.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 16.2250 9.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.9240 8.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.2000 10.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5260 10.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6400 9.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.3170 10.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7820 9.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4200 8.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2640 7.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.9010 9.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 5 8 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 11 13 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 14 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 20 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 24 34 2 0 0 0 0
- 26 27 1 0 0 0 0
- 26 28 2 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 32 2 0 0 0 0
- 31 36 2 0 0 0 0
- 31 41 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 34 1 0 0 0 0
- 34 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 40 1 0 0 0 0
- 40 42 1 0 0 0 0
- 40 41 2 0 0 0 0
- 42 44 1 0 0 0 0
- 42 43 1 0 0 0 0
- 42 58 1 0 0 0 0
- 44 46 1 0 0 0 0
- 44 45 1 0 0 0 0
- 44 47 1 0 0 0 0
- 47 49 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 50 1 0 0 0 0
- 50 51 1 0 0 0 0
- 50 55 1 0 0 0 0
- 51 53 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 54 1 0 0 0 0
- 55 57 1 0 0 0 0
- 55 56 1 0 0 0 0
- 55 58 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 60 1 0 0 0 0
- M CHG 1 38 1
- M END
- > <ID>
- Tri39c
- > <Cathepsin L nM>
- 15000
- > <Cathepsin B nM>
- 1400
- > <FP:MACCS>
- 36 38 41 43 47 49 62 65 75 77 80 81 83 85 86 88 90 91 92 93 96 97 98 100 104 110 111 112 115 116 117 118 120 121 122 125 128 129 131 133 137 138 142 145 147 148 151 153 154 156 158 160 161 162 163 164 165
- $$$$
- Tri39k
- MOE2005 2D
- 71 74 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7430 1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4860 2.6060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0860 2.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7280 3.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2280 3.9090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5310 3.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5660 3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2100 2.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3330 2.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8700 3.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2740 2.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0520 4.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8780 5.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0580 5.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2940 6.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5830 6.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3590 7.0590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1830 7.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7200 5.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9030 5.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1240 6.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9710 5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4710 5.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2140 6.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2280 3.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6340 2.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7280 3.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3340 2.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4710 5.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9710 5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7140 6.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3080 7.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2140 6.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6080 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8600 4.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4950 2.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2840 4.5080 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
- 12.2580 3.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2750 6.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8460 6.4640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4840 6.8970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.3190 8.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1670 8.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7870 9.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5280 9.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6600 10.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1930 10.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9010 8.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.5910 9.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.1100 9.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 15.9450 11.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.1380 11.1840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8130 12.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7520 10.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.4840 8.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.5230 8.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.6490 7.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.0520 7.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7810 6.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.8410 7.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.6920 9.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.4030 8.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.6590 10.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.9820 10.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0660 7.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6420 7.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5980 6.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.8580 6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.1920 5.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7260 5.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 5 8 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 11 13 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 14 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 20 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 24 34 2 0 0 0 0
- 26 27 1 0 0 0 0
- 26 28 2 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 32 2 0 0 0 0
- 31 36 2 0 0 0 0
- 31 41 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 34 1 0 0 0 0
- 34 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 40 1 0 0 0 0
- 40 42 1 0 0 0 0
- 40 41 2 0 0 0 0
- 42 43 1 0 0 0 0
- 42 69 1 0 0 0 0
- 43 45 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 46 1 0 0 0 0
- 46 48 1 0 0 0 0
- 46 47 1 0 0 0 0
- 46 49 1 0 0 0 0
- 49 51 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 66 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 56 1 0 0 0 0
- 52 54 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 55 1 0 0 0 0
- 56 58 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 62 1 0 0 0 0
- 58 60 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 61 1 0 0 0 0
- 62 64 1 0 0 0 0
- 62 63 1 0 0 0 0
- 62 65 1 0 0 0 0
- 66 68 1 0 0 0 0
- 66 67 1 0 0 0 0
- 66 69 1 0 0 0 0
- 69 70 1 0 0 0 0
- 69 71 1 0 0 0 0
- M CHG 1 38 1
- M END
- > <ID>
- Tri39k
- > <Cathepsin L nM>
- 15000
- > <Cathepsin B nM>
- 1400
- > <FP:MACCS>
- 36 38 41 43 47 49 62 65 74 75 77 80 81 83 85 86 88 90 91 92 93 96 97 98 100 104 106 108 110 111 112 116 117 118 120 121 122 125 128 129 131 133 135 137 138 141 142 145 147 148 149 151 153 154 156 158 160 161 162 163 164 165
- $$$$
- Bla_21
- MOE2005 2D
- 57 58 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.7600 -1.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7400 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4800 2.6090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0450 0.5650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5650 2.0450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2600 -1.2820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -3.0200 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5200 -2.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2800 -3.8800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0390 -5.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2990 -6.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5590 -7.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2400 1.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2600 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2400 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7400 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7600 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2600 1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7600 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2600 1.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2400 -1.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7400 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2600 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1680 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6600 -2.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0800 -3.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9530 -4.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9640 -5.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4350 0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1990 1.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7000 0.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1960 1.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8320 2.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2840 0.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2940 -0.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8680 -2.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2250 -1.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6320 -2.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3320 -2.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3680 2.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6680 2.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1680 2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8680 2.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8320 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1320 -2.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2940 0.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.8670 2.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2250 1.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 32 1 1 0 0 0
- 1 18 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 6 0 0 0
- 2 7 1 0 0 0 0
- 2 33 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 7 14 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 34 1 1 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 35 1 0 0 0 0
- 11 36 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 37 1 0 0 0 0
- 12 13 3 0 0 0 0
- 14 38 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 39 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 40 1 0 0 0 0
- 16 42 1 0 0 0 0
- 16 41 1 0 0 0 0
- 16 43 1 0 0 0 0
- 17 45 1 0 0 0 0
- 17 44 1 0 0 0 0
- 17 46 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 47 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 48 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 24 1 0 0 0 0
- 22 49 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 50 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 29 2 0 0 0 0
- 25 26 2 0 0 0 0
- 25 51 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 52 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 30 1 0 0 0 0
- 28 53 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 54 1 0 0 0 0
- 30 31 1 0 0 0 0
- 31 56 1 0 0 0 0
- 31 55 1 0 0 0 0
- 31 57 1 0 0 0 0
- M END
- > <ID>
- Bla_21
- > <Cathepsin L nM>
- 524
- > <Cathepsin B nM>
- 1400
- > <FP:MACCS>
- 41 42 54 59 62 64 74 79 81 82 88 90 91 92 93 95 100 104 106 107 110 111 112 115 117 125 128 131 134 141 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Ald_21
- MOE2005 2D
- 60 62 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -1.2960 -0.7560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2900 -1.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0070 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -1.3090 2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5120 1.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4920 2.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3160 3.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1160 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3220 4.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5160 3.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0070 2.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2890 2.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8930 1.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3250 2.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6840 3.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3020 -0.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3090 -2.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2730 -2.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6120 -2.9880 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 1.5730 -3.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6190 -4.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9210 -5.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4360 -4.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2140 -5.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 0.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9080 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9500 -2.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9000 -0.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8540 1.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3420 -1.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9000 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9080 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8710 2.8370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2100 2.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2160 4.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5060 2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5480 2.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4990 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1960 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8360 0.5590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7870 -1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8240 -2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4850 -2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4790 -3.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1890 -1.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1470 -2.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9280 -6.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8920 -7.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2310 -7.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2360 -8.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5260 -6.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5680 -7.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5190 -5.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5560 -4.6150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2170 -4.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2110 -3.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 18 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 31 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 14 1 0 0 0 0
- 6 8 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 9 1 0 0 0 0
- 9 11 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 12 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 27 2 0 0 0 0
- 19 20 1 0 0 0 0
- 19 21 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 28 1 0 0 0 0
- 23 25 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 26 1 0 0 0 0
- 24 51 1 0 0 0 0
- 24 59 2 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 2 0 0 0 0
- 31 33 2 0 0 0 0
- 31 32 2 0 0 0 0
- 31 34 1 0 0 0 0
- 34 35 2 0 0 0 0
- 34 42 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 2 0 0 0 0
- 39 40 1 0 0 0 0
- 39 41 1 0 0 0 0
- 41 43 2 0 0 0 0
- 41 42 1 0 0 0 0
- 42 49 2 0 0 0 0
- 43 44 1 0 0 0 0
- 43 45 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 47 2 0 0 0 0
- 47 48 1 0 0 0 0
- 47 49 1 0 0 0 0
- 49 50 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 53 2 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 1 0 0 0 0
- 55 56 1 0 0 0 0
- 55 57 2 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 1 0 0 0 0
- 59 60 1 0 0 0 0
- M END
- > <ID>
- Ald_21
- > <Cathepsin L nM>
- 0.95
- > <Cathepsin B nM>
- 1400
- > <FP:MACCS>
- 32 33 51 54 55 58 59 60 61 64 67 69 73 79 81 88 90 91 92 94 95 102 104 105 106 110 111 112 114 115 117 124 125 130 131 136 140 142 145 146 148 149 151 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Bla_18
- MOE2005 2D
- 56 57 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.7580 -1.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7420 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4840 2.6080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0460 0.5620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5620 2.0460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2580 -1.2850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -3.0160 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5160 -2.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2750 -3.8830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0330 -5.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2910 -6.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5490 -7.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2420 1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2580 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2420 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7420 -1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7580 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2580 1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7580 1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2580 1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2420 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7420 -1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1650 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6580 -2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0750 -3.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9470 -4.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9570 -5.9430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4350 0.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2010 1.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7000 0.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1990 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8350 2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2850 0.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2940 -0.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8650 -2.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2230 -1.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6350 -2.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3350 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3650 2.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6650 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1650 2.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8650 2.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8350 -2.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1350 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4920 -1.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7000 -0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5070 1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 31 1 1 0 0 0
- 1 18 1 0 0 0 0
- 1 3 1 6 0 0 0
- 1 2 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 32 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 7 14 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 33 1 1 0 0 0
- 8 9 2 0 0 0 0
- 8 10 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 34 1 0 0 0 0
- 11 35 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 36 1 0 0 0 0
- 12 13 3 0 0 0 0
- 14 37 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 38 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 39 1 0 0 0 0
- 16 41 1 0 0 0 0
- 16 40 1 0 0 0 0
- 16 42 1 0 0 0 0
- 17 44 1 0 0 0 0
- 17 43 1 0 0 0 0
- 17 45 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 23 2 0 0 0 0
- 19 20 2 0 0 0 0
- 19 46 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 47 1 0 0 0 0
- 21 22 2 0 0 0 0
- 21 24 1 0 0 0 0
- 22 48 1 0 0 0 0
- 22 23 1 0 0 0 0
- 23 49 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 29 2 0 0 0 0
- 25 26 2 0 0 0 0
- 25 50 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 51 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 30 1 0 0 0 0
- 28 52 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 53 1 0 0 0 0
- 30 55 1 0 0 0 0
- 30 54 1 0 0 0 0
- 30 56 1 0 0 0 0
- M END
- > <ID>
- Bla_18
- > <Cathepsin L nM>
- 809
- > <Cathepsin B nM>
- 1337
- > <FP:MACCS>
- 41 42 54 62 74 79 82 90 91 92 95 100 104 106 107 110 111 112 115 117 125 128 131 134 141 142 145 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Gau_15
- MOE2005 2D
- 54 56 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2450 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7450 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7550 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2550 1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -5.2450 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9440 -2.0630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5470 -0.5720 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9910 -2.6190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2540 1.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7540 1.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -7.5000 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5090 2.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0090 2.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7640 3.8730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0710 5.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6230 5.9560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5180 5.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0050 4.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.4360 6.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 -0.0320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0050 1.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9950 -1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5000 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2450 -1.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.4910 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7450 -1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4910 -2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2360 -3.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7360 -3.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5000 -0.0480 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -14.9910 -2.6510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8420 -2.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1420 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1580 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8580 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9000 1.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6580 2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1540 2.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9350 -0.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7040 -1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5640 3.8780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0530 3.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1770 5.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.6280 7.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.4500 6.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2960 1.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6290 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2910 -2.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.6320 -4.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.3320 -4.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 35 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 36 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 37 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 38 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 39 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 0 0 0 0
- 7 8 1 1 0 0 0
- 7 40 1 6 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 41 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 1 0 0 0
- 13 42 1 6 0 0 0
- 14 43 1 0 0 0 0
- 14 23 1 0 0 0 0
- 14 44 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 45 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 3 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 46 1 0 0 0 0
- 21 47 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 48 1 0 0 0 0
- 22 49 1 0 0 0 0
- 23 25 2 0 0 0 0
- 23 24 2 0 0 0 0
- 23 26 1 0 0 0 0
- 26 50 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 51 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 30 2 0 0 0 0
- 28 29 2 0 0 0 0
- 28 32 1 0 0 0 0
- 28 34 1 0 0 0 0
- 29 33 1 0 0 0 0
- 30 52 1 0 0 0 0
- 30 31 1 0 0 0 0
- 31 32 2 0 0 0 0
- 31 53 1 0 0 0 0
- 32 54 1 0 0 0 0
- M END
- > <ID>
- Gau_15
- > <Cathepsin L nM>
- 121
- > <Cathepsin B nM>
- 1319
- > <FP:MACCS>
- 22 41 42 51 54 55 58 60 61 66 67 73 79 86 87 88 90 91 92 95 97 102 104 106 107 110 111 112 117 124 125 130 131 132 133 134 136 138 142 144 145 146 147 148 150 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Tri39m
- MOE2005 2D
- 69 72 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3020 0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6040 1.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1220 1.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6100 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9060 2.2350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9030 1.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3640 4.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2810 3.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2870 5.0540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6200 5.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7490 5.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4160 6.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1200 5.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3320 6.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0070 6.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3640 4.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5520 5.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5580 3.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1100 2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3130 1.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0200 2.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2080 2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5040 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2130 4.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8060 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8100 4.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1020 2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1430 2.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0960 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3920 -0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7900 -1.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4980 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4560 0.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5430 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6480 -2.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0090 -1.8500 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
- 12.4930 -2.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7640 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7650 0.5650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2570 -0.4020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 15.1340 -1.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0530 -2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.4600 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.6260 -1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.5380 -2.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7890 -1.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.2410 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.8410 0.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.7340 0.0510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 19.2260 1.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.6110 -1.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.5300 -1.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.9370 -2.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 21.1030 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.7770 0.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 22.1840 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 21.9800 -2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 23.4730 -2.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 23.5930 -3.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 24.6660 -1.9600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 23.3520 -0.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.3640 1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.4450 1.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0380 2.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8720 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7090 1.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9600 2.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 5 8 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 11 13 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 14 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 20 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 24 34 2 0 0 0 0
- 26 27 1 0 0 0 0
- 26 28 2 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 32 2 0 0 0 0
- 31 36 2 0 0 0 0
- 31 41 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 34 1 0 0 0 0
- 34 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 40 1 0 0 0 0
- 40 42 1 0 0 0 0
- 40 41 2 0 0 0 0
- 42 43 1 0 0 0 0
- 42 67 1 0 0 0 0
- 43 45 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 46 1 0 0 0 0
- 46 48 1 0 0 0 0
- 46 47 1 0 0 0 0
- 46 49 1 0 0 0 0
- 49 51 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 64 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 53 1 0 0 0 0
- 53 55 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 56 1 0 0 0 0
- 56 58 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 59 1 0 0 0 0
- 59 60 1 0 0 0 0
- 60 62 1 0 0 0 0
- 60 61 1 0 0 0 0
- 60 63 1 0 0 0 0
- 64 66 1 0 0 0 0
- 64 65 1 0 0 0 0
- 64 67 1 0 0 0 0
- 67 68 1 0 0 0 0
- 67 69 1 0 0 0 0
- M CHG 1 38 1
- M END
- > <ID>
- Tri39m
- > <Cathepsin L nM>
- 6400
- > <Cathepsin B nM>
- 1300
- > <FP:MACCS>
- 36 38 41 43 47 49 62 65 75 77 80 81 82 83 85 86 88 90 91 92 93 95 96 97 98 100 104 106 109 110 111 112 115 116 117 118 120 121 122 125 126 128 129 131 132 133 135 137 138 142 145 147 148 151 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Ald_22
- MOE2005 2D
- 61 63 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -0.7400 -1.3050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1320 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6000 -1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7600 1.2930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -2.2600 1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1510 0.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3840 0.8630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0200 2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9850 3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6270 3.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0540 1.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3600 2.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0200 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0240 2.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5720 3.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0630 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2600 -1.2820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6680 -2.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7600 -1.2710 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 3.1600 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5200 -2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0190 -2.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3950 -2.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7370 -3.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2400 1.3160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7000 0.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7400 1.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2400 -1.3160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2520 0.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2290 -2.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7400 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9080 1.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0000 -0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6080 0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7400 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9400 -1.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9800 -2.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4800 -2.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7200 -3.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9200 -3.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9610 -5.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5530 -6.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4610 -5.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8530 -6.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7200 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5200 -3.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7790 -3.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1870 -4.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2790 -3.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8870 -4.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0190 -2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5190 -2.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1270 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2600 -1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8520 -0.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7600 -1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1520 -0.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 18 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 31 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 14 1 0 0 0 0
- 6 8 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 9 1 0 0 0 0
- 9 11 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 12 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 27 2 0 0 0 0
- 19 20 1 0 0 0 0
- 19 21 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 28 1 0 0 0 0
- 23 25 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 26 1 0 0 0 0
- 24 51 1 0 0 0 0
- 24 60 2 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 2 0 0 0 0
- 31 33 2 0 0 0 0
- 31 32 2 0 0 0 0
- 31 34 1 0 0 0 0
- 34 35 2 0 0 0 0
- 34 42 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 2 0 0 0 0
- 39 40 1 0 0 0 0
- 39 41 1 0 0 0 0
- 41 43 2 0 0 0 0
- 41 42 1 0 0 0 0
- 42 49 2 0 0 0 0
- 43 44 1 0 0 0 0
- 43 45 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 47 2 0 0 0 0
- 47 48 1 0 0 0 0
- 47 49 1 0 0 0 0
- 49 50 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 53 2 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 1 0 0 0 0
- 55 56 1 0 0 0 0
- 55 58 2 0 0 0 0
- 56 57 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 60 1 0 0 0 0
- 60 61 1 0 0 0 0
- M END
- > <ID>
- Ald_22
- > <Cathepsin L nM>
- 1.4
- > <Cathepsin B nM>
- 1300
- > <FP:MACCS>
- 32 33 51 54 55 58 59 60 61 64 67 69 73 79 81 88 90 91 92 94 95 102 104 105 106 110 111 112 113 114 115 117 124 125 130 131 136 139 140 142 143 145 146 148 149 151 152 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Men_20
- MOE2005 2D
- 61 61 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7520 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2520 1.2950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 2.8520 0.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5050 2.5950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 2.2580 3.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2960 3.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8600 4.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2200 4.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9050 3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0050 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2110 1.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1230 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7420 3.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2980 4.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3400 4.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.7830 3.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0980 -1.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7480 1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7520 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 6.7520 1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2520 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0050 2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5050 2.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5030 1.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7050 2.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5070 3.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8780 2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2160 3.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0420 0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3790 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6260 1.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9630 2.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4000 -1.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8980 -1.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5050 2.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7480 -1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9950 -2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7420 -3.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1400 -4.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0770 -1.8370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0740 -3.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2480 -1.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2520 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8500 -0.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0050 -2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2050 -2.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2580 -3.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0100 -5.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5100 -5.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1080 -4.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1120 -6.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8830 -5.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2210 -6.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7580 -3.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1600 -4.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0050 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1950 -2.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 20 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 47 1 0 0 0 0
- 2 60 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 19 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 21 1 0 0 0 0
- 6 11 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 12 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 10 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 15 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 18 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 39 2 0 0 0 0
- 22 23 1 0 0 0 0
- 22 38 1 0 0 0 0
- 23 37 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 40 1 0 0 0 0
- 24 35 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 36 1 0 0 0 0
- 25 33 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 34 1 0 0 0 0
- 26 31 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 32 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 46 2 0 0 0 0
- 41 44 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 45 1 0 0 0 0
- 42 43 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 49 2 0 0 0 0
- 49 50 1 0 0 0 0
- 49 51 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 58 2 0 0 0 0
- 52 56 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 57 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 60 1 0 0 0 0
- 60 61 1 0 0 0 0
- M END
- > <ID>
- Men_20
- > <Cathepsin L nM>
- 130
- > <Cathepsin B nM>
- 1250
- > <FP:MACCS>
- 53 54 72 79 82 84 90 91 92 95 97 100 104 109 110 111 114 115 116 117 128 129 131 132 136 138 139 140 141 142 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Men_19
- MOE2005 2D
- 60 60 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7400 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2400 -1.3160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 2.8400 -0.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4800 -2.6100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 2.2200 -3.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1760 -4.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8120 -4.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2640 -3.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8800 -3.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0200 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1980 -1.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1440 -2.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7800 -3.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8140 -3.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3880 -4.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2550 -4.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1080 1.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7600 -1.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7400 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 6.7400 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2400 -1.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9800 -2.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4800 -2.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4700 -3.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6800 -2.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4890 -1.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8490 -3.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1790 -3.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0400 -0.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3700 -0.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6090 -1.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9390 -2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4000 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9080 1.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4800 -2.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7600 1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0200 2.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7800 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1880 4.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0950 1.7880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1060 3.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2600 1.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2400 1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8480 0.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9800 2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2200 3.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8120 4.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7200 3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1120 4.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0200 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2200 2.5890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4800 2.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2200 3.9370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6120 4.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4200 3.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2400 1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 20 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 47 1 0 0 0 0
- 2 54 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 19 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 21 1 0 0 0 0
- 6 11 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 12 1 0 0 0 0
- 7 9 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 10 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 15 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 18 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 39 2 0 0 0 0
- 22 23 1 0 0 0 0
- 22 38 1 0 0 0 0
- 23 37 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 40 1 0 0 0 0
- 24 35 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 36 1 0 0 0 0
- 25 33 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 34 1 0 0 0 0
- 26 31 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 32 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 46 2 0 0 0 0
- 41 44 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 45 1 0 0 0 0
- 42 43 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 49 2 0 0 0 0
- 49 50 1 0 0 0 0
- 49 56 1 0 0 0 0
- 50 51 1 0 0 0 0
- 50 52 2 0 0 0 0
- 52 53 1 0 0 0 0
- 52 54 1 0 0 0 0
- 54 55 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 60 2 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 1 0 0 0 0
- M END
- > <ID>
- Men_19
- > <Cathepsin L nM>
- 760
- > <Cathepsin B nM>
- 1140
- > <FP:MACCS>
- 53 54 72 79 82 84 90 91 92 95 97 104 109 110 111 114 115 116 117 128 129 131 132 136 139 140 141 142 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Bla_01
- MOE2005 2D
- 67 69 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2420 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4830 -2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0170 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7580 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7420 -1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4830 -2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9830 -2.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7420 -1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4830 -2.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9830 -2.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2420 -1.3520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2410 -1.3710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2580 -1.2850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -3.0000 0.0190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0170 -2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7750 -3.8730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3110 -1.8200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -1.7220 -3.3370 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -5.2420 1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7420 1.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4830 2.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2250 3.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4670 5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7080 6.5190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2580 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7580 -1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5160 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5000 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5930 1.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1070 1.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0770 -3.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6230 -3.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8770 -3.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5760 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6060 0.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9070 1.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2160 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8750 0.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2990 1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6300 0.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2670 -3.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6080 -3.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1840 -3.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8530 -3.0590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4410 -1.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6580 -0.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3930 1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9000 1.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2830 2.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1490 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1390 4.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6960 -1.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4740 -2.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9580 -1.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5520 -1.9430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.1230 -3.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4810 -3.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4570 0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.0930 1.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5430 -0.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 36 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 37 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 7 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 38 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 39 1 0 0 0 0
- 6 19 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 12 2 0 0 0 0
- 8 9 2 0 0 0 0
- 8 40 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 41 1 0 0 0 0
- 10 11 2 0 0 0 0
- 10 17 1 0 0 0 0
- 11 42 1 0 0 0 0
- 11 12 1 0 0 0 0
- 12 43 1 0 0 0 0
- 13 17 1 0 0 0 0
- 13 44 1 0 0 0 0
- 13 45 1 0 0 0 0
- 13 14 1 0 0 0 0
- 14 46 1 0 0 0 0
- 14 18 1 0 0 0 0
- 14 47 1 0 0 0 0
- 15 18 1 0 0 0 0
- 15 48 1 0 0 0 0
- 15 49 1 0 0 0 0
- 15 16 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 50 1 0 0 0 0
- 16 51 1 0 0 0 0
- 18 52 1 0 0 0 0
- 19 21 1 1 0 0 0
- 19 20 1 0 0 0 0
- 19 53 1 6 0 0 0
- 20 25 1 0 0 0 0
- 20 54 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 25 32 1 1 0 0 0
- 25 26 1 0 0 0 0
- 25 55 1 6 0 0 0
- 26 27 2 0 0 0 0
- 26 28 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 56 1 0 0 0 0
- 29 57 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 58 1 0 0 0 0
- 30 31 3 0 0 0 0
- 32 59 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 60 1 0 0 0 0
- 33 35 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 61 1 0 0 0 0
- 34 63 1 0 0 0 0
- 34 62 1 0 0 0 0
- 34 64 1 0 0 0 0
- 35 66 1 0 0 0 0
- 35 65 1 0 0 0 0
- 35 67 1 0 0 0 0
- M END
- > <ID>
- Bla_01
- > <Cathepsin L nM>
- 47
- > <Cathepsin B nM>
- 1111
- > <FP:MACCS>
- 41 42 54 62 74 75 79 82 85 86 90 91 92 95 98 100 104 106 107 110 111 112 115 117 118 120 121 122 125 128 129 131 133 134 135 137 138 142 145 147 148 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Gau_06
- MOE2005 2D
- 44 45 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2450 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7450 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7550 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2550 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -5.2450 -1.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9890 -2.6230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9420 -2.0650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5470 -0.5760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2550 1.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7550 1.2710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -7.5000 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5110 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0110 2.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7660 3.8690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0740 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6270 5.9540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5210 5.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0080 4.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.4390 6.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5000 -0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 -0.0370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0060 1.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9940 -1.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0060 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8400 -2.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1400 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1600 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8600 2.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9000 1.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6600 2.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1550 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9350 -0.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7040 -1.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5660 3.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0550 3.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1800 5.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.6320 7.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.4540 6.9920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5050 1.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.7000 -0.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4950 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 27 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 28 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 29 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 30 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 31 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 1 0 0 0
- 7 8 1 0 0 0 0
- 7 32 1 6 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 33 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 1 0 0 0
- 13 34 1 6 0 0 0
- 14 35 1 0 0 0 0
- 14 24 1 0 0 0 0
- 14 36 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 37 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 3 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 38 1 0 0 0 0
- 21 39 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 40 1 0 0 0 0
- 22 41 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 43 1 0 0 0 0
- 23 42 1 0 0 0 0
- 23 44 1 0 0 0 0
- 24 25 2 0 0 0 0
- 24 26 2 0 0 0 0
- M END
- > <ID>
- Gau_06
- > <Cathepsin L nM>
- 1013
- > <Cathepsin B nM>
- 1104
- > <FP:MACCS>
- 22 41 42 51 54 55 58 60 61 66 67 73 79 86 87 88 90 92 93 95 97 102 104 106 107 110 111 112 115 117 124 130 131 132 133 134 136 142 146 147 148 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Tri18k
- MOE2005 2D
- 42 43 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7600 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5200 2.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4330 1.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4450 3.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7790 3.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4210 3.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5390 5.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7990 6.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2990 6.4780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5950 5.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0390 5.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8100 7.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9900 7.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2290 9.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4830 8.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2950 9.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2480 9.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.7880 8.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1900 9.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9710 7.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.7990 6.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9790 6.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2180 5.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5060 5.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2590 4.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2840 4.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0590 7.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5590 7.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3180 9.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3180 9.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7260 10.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8180 9.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4260 10.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5580 7.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0580 7.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5580 7.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1660 8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7990 6.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3910 5.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2990 6.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6910 5.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 12 2 0 0 0 0
- 9 13 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 25 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 28 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 27 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 2 0 0 0 0
- 29 31 1 0 0 0 0
- 29 41 2 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 39 2 0 0 0 0
- 36 37 3 0 0 0 0
- 37 38 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 41 1 0 0 0 0
- 41 42 1 0 0 0 0
- M END
- > <ID>
- Tri18k
- > <Cathepsin L nM>
- 18000
- > <Cathepsin B nM>
- 1100
- > <FP:MACCS>
- 17 41 54 66 79 82 90 91 92 95 100 104 110 111 112 117 118 128 129 131 133 136 142 145 147 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Tri39f
- MOE2005 2D
- 63 66 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7540 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5090 2.5930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1090 2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7630 3.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2630 3.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5610 3.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7680 5.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9490 5.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1820 6.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5280 6.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2460 7.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2970 7.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8300 5.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2370 6.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0120 5.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8350 3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0160 4.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2490 2.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5380 3.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2300 2.2270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3130 2.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0170 5.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5170 5.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2720 6.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2720 6.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6750 7.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7720 6.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3750 7.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5170 5.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0170 5.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7630 3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3600 2.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2630 3.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6600 2.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8950 3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5200 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3230 4.4080 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
- 12.2920 3.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3280 5.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9030 6.3760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5450 6.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1760 7.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4220 7.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0820 7.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6850 6.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.1590 8.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5780 8.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2470 9.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.6520 8.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.3250 9.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.7320 8.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5290 7.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 17.0220 7.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.1430 6.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.2150 7.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.9000 8.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9140 5.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0780 5.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8270 4.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4220 5.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.3420 5.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7490 4.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 5 8 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 11 13 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 14 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 20 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 24 34 2 0 0 0 0
- 26 27 1 0 0 0 0
- 26 28 2 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 32 2 0 0 0 0
- 31 36 2 0 0 0 0
- 31 41 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 34 1 0 0 0 0
- 34 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 40 1 0 0 0 0
- 40 42 1 0 0 0 0
- 40 41 2 0 0 0 0
- 42 47 1 0 0 0 0
- 42 43 1 0 0 0 0
- 42 61 1 0 0 0 0
- 43 45 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 46 1 0 0 0 0
- 47 49 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 50 1 0 0 0 0
- 50 52 1 0 0 0 0
- 50 51 1 0 0 0 0
- 50 53 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 58 1 0 0 0 0
- 54 56 1 0 0 0 0
- 54 55 1 0 0 0 0
- 54 57 1 0 0 0 0
- 58 60 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 61 1 0 0 0 0
- 61 62 1 0 0 0 0
- 61 63 1 0 0 0 0
- M CHG 1 38 1
- M END
- > <ID>
- Tri39f
- > <Cathepsin L nM>
- 7600
- > <Cathepsin B nM>
- 1100
- > <FP:MACCS>
- 36 38 41 43 47 49 62 65 66 75 77 80 81 83 85 86 88 90 91 92 93 96 97 98 100 104 110 111 112 115 116 117 118 120 121 122 125 128 129 131 133 137 138 142 145 147 148 149 151 153 154 156 158 160 161 162 163 164 165
- $$$$
- Per_CR
- MOE2005 2D
- 63 66 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2510 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5020 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0020 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7490 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7510 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0600 -2.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6320 -0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6340 -2.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0590 -0.5440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6440 -2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8590 -3.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3330 -5.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1190 -4.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2740 -2.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7030 -4.6850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.9180 -5.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2490 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9980 -2.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.0970 -1.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.0980 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8000 0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4990 -1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7970 -2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7510 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2510 1.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5020 2.5940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7540 3.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5050 5.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2560 6.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6010 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0990 1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1030 -3.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5970 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2600 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5070 -1.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9720 -1.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3840 -2.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0120 -3.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4710 -6.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0050 -6.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5940 -5.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9650 -4.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2130 -6.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.8890 -6.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6220 -4.5940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7000 0.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2790 -1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5060 -2.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2800 -0.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5100 1.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0290 1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5720 1.6630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3170 -1.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0870 -2.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5680 -3.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0250 -3.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7020 2.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8340 3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8350 4.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 34 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 35 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 7 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 36 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 37 1 0 0 0 0
- 6 19 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 10 1 0 0 0 0
- 8 11 1 0 0 0 0
- 8 16 1 0 0 0 0
- 8 10 2 0 0 0 0
- 9 11 1 0 0 0 0
- 9 38 1 0 0 0 0
- 12 16 1 0 0 0 0
- 12 39 1 0 0 0 0
- 12 40 1 0 0 0 0
- 12 13 1 0 0 0 0
- 13 41 1 0 0 0 0
- 13 17 1 0 0 0 0
- 13 42 1 0 0 0 0
- 14 17 1 0 0 0 0
- 14 43 1 0 0 0 0
- 14 44 1 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 45 1 0 0 0 0
- 15 46 1 0 0 0 0
- 17 18 1 0 0 0 0
- 18 48 1 0 0 0 0
- 18 47 1 0 0 0 0
- 18 49 1 0 0 0 0
- 19 20 2 0 0 0 0
- 19 21 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 50 1 0 0 0 0
- 22 26 1 0 0 0 0
- 22 25 1 0 0 0 0
- 22 28 1 0 0 0 0
- 23 27 1 0 0 0 0
- 23 51 1 0 0 0 0
- 23 52 1 0 0 0 0
- 23 24 1 0 0 0 0
- 24 53 1 0 0 0 0
- 24 54 1 0 0 0 0
- 24 25 1 0 0 0 0
- 25 55 1 0 0 0 0
- 25 56 1 0 0 0 0
- 26 57 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 58 1 0 0 0 0
- 27 59 1 0 0 0 0
- 27 60 1 0 0 0 0
- 28 29 2 0 0 0 0
- 28 30 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 61 1 0 0 0 0
- 31 62 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 63 1 0 0 0 0
- 32 33 3 0 0 0 0
- M END
- > <ID>
- Per_CR
- > <Cathepsin L nM>
- 6300
- > <Cathepsin B nM>
- 1100
- > <FP:MACCS>
- 36 41 47 54 62 65 66 75 77 79 81 82 83 85 86 88 90 91 92 93 95 96 98 100 104 106 110 111 112 115 116 117 118 120 121 122 125 128 129 131 133 135 136 137 138 142 145 147 148 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Hir13e
- MOE2005 2D
- 72 75 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0930 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2590 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4580 1.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5170 2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2760 3.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7760 3.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7860 5.3720 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7660 2.3720 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2760 3.8620 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0170 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5760 3.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7410 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9410 1.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7590 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2590 -1.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0170 -2.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5550 -0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0170 -2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.7230 -3.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3050 -2.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5430 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.7330 -4.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5500 -4.6360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3300 -5.9670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0370 -5.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2720 -6.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8140 -6.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3310 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.7490 -5.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5120 -4.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3210 -3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.7240 -2.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5040 -3.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7580 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2580 -1.2640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0000 0.0400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -5.2410 1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9830 2.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2240 3.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1890 3.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6170 4.9670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2590 4.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9070 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8970 3.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3270 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3170 2.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6000 1.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8650 -2.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5000 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2580 -1.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2410 1.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.6570 -2.6190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7790 -3.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -10.0730 -2.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4470 -3.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7510 -1.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -12.6550 -2.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.5220 -1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.2370 -2.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.3470 -1.0710 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -16.1260 -3.4860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -16.4440 -1.3890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -15.2950 -5.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.0290 -3.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.1960 -4.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.9880 -5.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.1220 -6.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6140 -4.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.6480 -5.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 16 1 0 0 0 0
- 1 14 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 12 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 20 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 18 33 1 0 0 0 0
- 18 21 1 0 0 0 0
- 18 36 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 24 27 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 27 30 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 30 33 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 51 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 50 1 0 0 0 0
- 38 49 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 52 1 0 0 0 0
- 39 47 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 48 1 0 0 0 0
- 40 45 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 46 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 54 2 0 0 0 0
- 53 55 2 0 0 0 0
- 53 59 1 0 0 0 0
- 55 56 1 0 0 0 0
- 56 57 2 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 1 0 0 0 0
- 58 60 1 0 0 0 0
- 58 71 2 0 0 0 0
- 60 61 1 0 0 0 0
- 60 67 2 0 0 0 0
- 62 67 1 0 0 0 0
- 62 65 1 0 0 0 0
- 62 64 1 0 0 0 0
- 62 63 1 0 0 0 0
- 66 68 1 0 0 0 0
- 67 68 1 0 0 0 0
- 68 69 2 0 0 0 0
- 69 70 1 0 0 0 0
- 69 71 1 0 0 0 0
- 71 72 1 0 0 0 0
- M END
- > <ID>
- Hir13e
- > <Cathepsin L nM>
- 1400
- > <Cathepsin B nM>
- 1100
- > <FP:MACCS>
- 42 52 54 57 62 65 66 72 79 80 83 90 91 92 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 124 125 126 128 129 131 133 134 136 137 140 142 143 145 146 147 151 152 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Tri39n
- MOE2005 2D
- 60 63 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7590 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5170 2.5880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1170 2.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7760 3.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2760 3.8820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5720 3.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7860 5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9660 5.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2040 6.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5080 6.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2690 7.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2730 7.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8120 5.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2150 6.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9950 5.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8220 3.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0020 4.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2400 2.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5280 3.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2370 2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3060 2.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0340 5.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5340 5.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2930 6.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2930 6.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7000 7.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7930 6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4000 7.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5340 5.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0340 5.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7760 3.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3690 2.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2760 3.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6690 2.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9080 3.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5300 2.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3380 4.3710 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
- 12.3040 3.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3480 5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5670 6.7440 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 12.8780 5.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.9240 6.3440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4200 8.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2640 7.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.9010 9.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6400 9.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7820 9.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.3170 10.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0060 8.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 16.2250 9.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.9240 8.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.2000 10.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5260 10.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.1520 6.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.3080 7.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6710 5.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.9330 6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2560 5.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7910 5.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 5 8 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 11 13 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 14 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 20 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 24 34 2 0 0 0 0
- 26 27 1 0 0 0 0
- 26 28 2 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 32 2 0 0 0 0
- 31 36 2 0 0 0 0
- 31 43 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 34 1 0 0 0 0
- 34 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 40 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 43 2 0 0 0 0
- 41 44 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 58 1 0 0 0 0
- 44 46 1 0 0 0 0
- 44 45 1 0 0 0 0
- 44 47 1 0 0 0 0
- 47 49 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 50 1 0 0 0 0
- 50 51 1 0 0 0 0
- 50 55 1 0 0 0 0
- 51 53 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 54 1 0 0 0 0
- 55 57 1 0 0 0 0
- 55 56 1 0 0 0 0
- 55 58 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 60 1 0 0 0 0
- M CHG 1 38 1
- M CHG 1 41 1
- M END
- > <ID>
- Tri39n
- > <Cathepsin L nM>
- 6000
- > <Cathepsin B nM>
- 1000
- > <FP:MACCS>
- 36 38 41 43 47 49 62 65 75 77 79 80 81 82 83 85 86 88 90 91 92 93 96 97 98 100 104 106 110 111 112 115 116 117 118 120 121 122 125 128 129 131 133 135 137 138 142 145 147 148 151 153 154 156 158 160 161 162 163 164 165
- $$$$
- Mar_12
- MOE2005 2D
- 87 89 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1500 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8500 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2920 1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.6280 0.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8500 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1500 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5000 -2.5980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9000 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 -2.5980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -8.4000 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7500 -3.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2100 -3.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.6690 -4.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 -5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.4000 -6.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5000 -5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5000 -6.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.3000 -5.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5000 -3.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7500 -6.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.7890 -5.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3500 -7.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7100 -7.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7500 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2500 -1.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -12.1320 -2.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6120 -2.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.6200 -3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5580 -2.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -14.7720 -2.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -14.6460 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5580 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5580 -0.5500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -13.2480 0.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.7720 0.3320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -14.6460 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.1320 -0.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.0920 0.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.6200 1.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.1420 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -17.3560 0.6030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -18.7260 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -19.0160 1.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -19.9230 -0.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -18.8830 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -20.2530 -2.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -20.7410 -1.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -21.3490 -2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -19.7650 -3.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -19.1930 -2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.6690 -2.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -18.3740 -3.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.6980 -3.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.9640 -1.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -18.3950 1.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.1990 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -16.1030 2.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.2990 -1.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -18.4120 2.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -18.2560 4.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -19.4690 5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -19.9950 4.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -20.6230 5.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -19.3130 6.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -19.7830 2.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -20.5260 7.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -21.6220 7.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -20.3690 9.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -21.3400 9.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -18.9990 9.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -18.8740 11.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.7860 8.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.6890 9.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.9420 7.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.9720 6.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 12 2 0 0 0 0
- 7 8 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 11 16 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 34 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 35 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 30 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 29 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 33 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 36 38 1 0 0 0 0
- 36 49 1 0 0 0 0
- 38 40 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 41 1 0 0 0 0
- 41 44 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 45 1 0 0 0 0
- 42 43 1 0 0 0 0
- 45 47 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 49 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 52 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 51 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 70 2 0 0 0 0
- 53 67 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 68 1 0 0 0 0
- 54 56 1 0 0 0 0
- 54 55 1 0 0 0 0
- 54 57 1 0 0 0 0
- 57 62 1 0 0 0 0
- 57 58 1 0 0 0 0
- 57 63 1 0 0 0 0
- 58 60 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 61 1 0 0 0 0
- 63 65 1 0 0 0 0
- 63 64 1 0 0 0 0
- 63 66 1 0 0 0 0
- 68 69 1 0 0 0 0
- 68 71 1 0 0 0 0
- 71 72 1 0 0 0 0
- 71 77 2 0 0 0 0
- 72 73 1 0 0 0 0
- 73 75 1 0 0 0 0
- 73 74 1 0 0 0 0
- 73 76 1 0 0 0 0
- 76 78 1 0 0 0 0
- 76 86 2 0 0 0 0
- 78 79 1 0 0 0 0
- 78 80 2 0 0 0 0
- 80 81 1 0 0 0 0
- 80 82 1 0 0 0 0
- 82 83 1 0 0 0 0
- 82 84 2 0 0 0 0
- 84 85 1 0 0 0 0
- 84 86 1 0 0 0 0
- 86 87 1 0 0 0 0
- M END
- > <ID>
- Mar_12
- > <Cathepsin L nM>
- 1000
- > <Cathepsin B nM>
- 1000
- > <FP:MACCS>
- 23 54 74 75 79 80 83 85 86 90 91 92 95 96 97 100 104 106 109 110 111 115 117 121 122 123 125 126 128 129 131 132 133 136 137 138 139 140 141 142 143 145 146 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Mar_13
- MOE2005 2D
- 90 92 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2000 -0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7460 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1430 2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2460 1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8430 2.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2880 1.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.6260 0.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2540 -1.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2540 -1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8570 -2.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7540 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1570 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7540 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5080 -2.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9110 -3.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0080 -2.5700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -8.4080 -3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7620 -3.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2200 -3.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.6840 -4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0160 -5.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.4160 -6.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5160 -5.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5200 -6.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.3160 -5.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5120 -3.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7700 -6.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.8070 -5.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3730 -7.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7330 -7.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5000 0.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7540 -1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2540 -1.2640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -12.0080 -2.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4450 -2.7680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.2200 -3.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 0.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -12.0000 0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.8710 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.2050 1.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5000 0.0420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -14.2460 1.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -15.4460 1.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.9000 1.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2540 -1.2550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -13.5080 -2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.3030 -3.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.6370 -2.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.8540 -0.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.7540 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -16.3510 -0.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.5080 -2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -18.0080 -2.5420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -18.7620 -3.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -19.6790 -3.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -19.6840 -4.6080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -18.0160 -5.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -18.7700 -6.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -19.8070 -5.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -19.3730 -7.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.7330 -7.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.4160 -6.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.5160 -5.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.5200 -6.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.3160 -5.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.5120 -3.9450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -19.2080 -2.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -18.7540 -1.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -18.1510 -0.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.7620 -3.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -20.2540 -1.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -21.0000 0.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -22.5000 0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -22.2950 -1.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -23.6290 -0.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -23.2460 1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -21.0080 -2.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -24.7460 1.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -25.3490 0.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -25.4920 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -26.6920 2.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -24.7380 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -25.3350 5.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -23.2380 3.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -22.6350 5.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -22.4920 2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -21.2920 2.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 12 2 0 0 0 0
- 7 8 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 11 16 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 34 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 35 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 30 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 29 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 33 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 40 2 0 0 0 0
- 36 37 1 0 0 0 0
- 36 41 1 0 0 0 0
- 37 39 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 49 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 44 48 1 0 0 0 0
- 44 47 1 0 0 0 0
- 44 45 1 0 0 0 0
- 45 46 1 0 0 0 0
- 48 49 1 0 0 0 0
- 48 52 1 0 0 0 0
- 48 53 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 51 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 1 0 0 0 0
- 55 56 1 0 0 0 0
- 55 73 2 0 0 0 0
- 56 70 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 71 1 0 0 0 0
- 57 59 1 0 0 0 0
- 57 58 1 0 0 0 0
- 57 60 1 0 0 0 0
- 60 65 1 0 0 0 0
- 60 61 1 0 0 0 0
- 60 66 1 0 0 0 0
- 61 63 1 0 0 0 0
- 61 62 1 0 0 0 0
- 61 64 1 0 0 0 0
- 66 68 1 0 0 0 0
- 66 67 1 0 0 0 0
- 66 69 1 0 0 0 0
- 71 72 1 0 0 0 0
- 71 74 1 0 0 0 0
- 74 75 1 0 0 0 0
- 74 80 2 0 0 0 0
- 75 76 1 0 0 0 0
- 76 78 1 0 0 0 0
- 76 77 1 0 0 0 0
- 76 79 1 0 0 0 0
- 79 81 1 0 0 0 0
- 79 89 2 0 0 0 0
- 81 82 1 0 0 0 0
- 81 83 2 0 0 0 0
- 83 84 1 0 0 0 0
- 83 85 1 0 0 0 0
- 85 86 1 0 0 0 0
- 85 87 2 0 0 0 0
- 87 88 1 0 0 0 0
- 87 89 1 0 0 0 0
- 89 90 1 0 0 0 0
- M END
- > <ID>
- Mar_13
- > <Cathepsin L nM>
- 1000
- > <Cathepsin B nM>
- 1000
- > <FP:MACCS>
- 23 54 74 75 79 80 85 86 90 91 92 95 98 100 104 106 109 110 111 115 117 121 122 123 125 126 128 129 131 132 133 136 137 138 139 140 141 142 143 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Ale_02
- MOE2005 2D
- 54 54 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2930 0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2810 2.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0240 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3170 2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3050 0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9030 0.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1960 -0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1840 -1.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5010 0.6980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 -0.0630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -7.7820 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0750 -2.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3800 -1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0630 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0990 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3920 -0.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1110 2.1770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4160 2.9160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -11.7090 2.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4280 4.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.7330 5.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1350 5.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1470 6.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8540 7.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0100 -1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3370 0.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3150 2.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0340 4.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3610 2.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8190 -0.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3620 -0.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5110 1.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 1.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6020 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.3620 -2.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1140 -2.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7880 -0.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4240 -0.9920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.9720 -2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2630 -3.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0530 -5.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8630 -3.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.0770 2.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4550 3.5160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.3170 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7430 1.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.1010 1.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7160 4.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9550 5.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.2460 6.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8200 8.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.4630 8.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 27 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 28 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 29 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 30 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 31 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 32 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 33 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 11 1 0 0 0 0
- 12 11 1 1 0 0 0
- 11 34 1 0 0 0 0
- 12 17 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 35 1 6 0 0 0
- 13 36 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 37 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 38 1 0 0 0 0
- 15 40 1 0 0 0 0
- 15 39 1 0 0 0 0
- 15 41 1 0 0 0 0
- 16 43 1 0 0 0 0
- 16 42 1 0 0 0 0
- 16 44 1 0 0 0 0
- 17 18 2 0 0 0 0
- 17 19 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 45 1 0 0 0 0
- 20 22 1 0 0 0 0
- 20 21 1 1 0 0 0
- 20 46 1 6 0 0 0
- 21 48 1 0 0 0 0
- 21 47 1 0 0 0 0
- 21 49 1 0 0 0 0
- 22 23 2 0 0 0 0
- 22 24 1 0 0 0 0
- 24 50 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 51 1 0 0 0 0
- 25 26 1 0 0 0 0
- 26 53 1 0 0 0 0
- 26 52 1 0 0 0 0
- 26 54 1 0 0 0 0
- M END
- > <ID>
- Ale_02
- > <Cathepsin L nM>
- 513
- > <Cathepsin B nM>
- 1000
- > <FP:MACCS>
- 23 54 72 74 79 86 90 92 93 95 97 104 106 109 110 111 115 116 117 123 126 131 132 136 138 140 141 142 146 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Gau_12
- MOE2005 2D
- 51 53 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2590 -1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7590 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7410 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2410 1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -5.2590 -1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9650 -2.0220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5530 -0.5030 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0180 -2.5560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2410 1.3360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7410 1.3460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -7.5000 0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4820 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9820 2.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7230 3.9440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0120 5.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5600 6.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4640 5.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9520 5.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.3680 6.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 0.0630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9890 1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0100 -1.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5000 0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2590 -1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2690 -2.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.5630 -1.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8660 -2.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1660 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1340 2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8340 2.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9000 1.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6340 2.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1410 2.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9370 -0.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7160 -1.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5230 3.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0130 3.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1220 5.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5520 7.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.3760 7.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2830 1.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6240 0.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.1070 -0.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.0890 -2.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6880 -3.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.3280 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.3410 -2.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 30 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 31 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 32 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 33 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 34 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 0 0 0 0
- 7 8 1 1 0 0 0
- 7 35 1 6 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 36 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 1 0 0 0
- 13 37 1 6 0 0 0
- 14 38 1 0 0 0 0
- 14 23 1 0 0 0 0
- 14 39 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 40 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 3 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 41 1 0 0 0 0
- 21 42 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 43 1 0 0 0 0
- 22 44 1 0 0 0 0
- 23 25 2 0 0 0 0
- 23 24 2 0 0 0 0
- 23 26 1 0 0 0 0
- 26 45 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 46 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 47 1 0 0 0 0
- 28 48 1 0 0 0 0
- 28 49 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 50 1 0 0 0 0
- 29 51 1 0 0 0 0
- M END
- > <ID>
- Gau_12
- > <Cathepsin L nM>
- 188
- > <Cathepsin B nM>
- 1000
- > <FP:MACCS>
- 22 41 42 51 54 55 58 60 61 66 67 73 79 86 87 88 90 91 92 95 97 102 104 106 107 110 111 112 117 118 124 128 129 130 131 132 133 134 136 138 142 146 147 148 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Veb_04
- MOE2005 2D
- 70 73 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6320 1.3600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- 1.5070 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6660 2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4570 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9520 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6440 0.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3270 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7570 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5790 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9200 -0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0090 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4160 -2.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9850 -0.1090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3140 -1.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6570 1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1320 1.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8620 2.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0930 3.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3620 2.7150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -5.0930 4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3240 5.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0540 6.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8240 5.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1310 1.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6310 1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.3620 2.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4000 0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8940 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8100 -1.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9400 -2.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2280 -1.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5380 -2.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5600 -3.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2720 -4.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9620 -3.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0400 2.7020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.8780 3.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2320 0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4560 3.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0020 4.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2030 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8320 1.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9210 -1.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3840 -1.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8280 -4.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5080 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9220 0.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0820 -2.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7470 0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5620 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0230 3.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0010 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7240 6.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0060 7.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.6390 7.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1020 6.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8420 4.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2240 5.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8060 6.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5470 0.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.6840 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.5680 -1.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6080 -4.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2900 -5.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9320 -4.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3500 3.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0720 4.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2440 4.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8270 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 6 2 0 0 0 0
- 1 5 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 17 1 6 0 0 0
- 2 39 1 1 0 0 0
- 2 37 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 40 1 0 0 0 0
- 3 37 1 0 0 0 0
- 3 41 1 0 0 0 0
- 4 7 1 0 0 0 0
- 4 42 1 0 0 0 0
- 4 43 1 0 0 0 0
- 5 44 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 45 1 0 0 0 0
- 7 14 1 0 0 0 0
- 8 14 1 0 0 0 0
- 8 13 1 0 0 0 0
- 8 10 2 0 0 0 0
- 9 13 2 0 0 0 0
- 9 46 1 0 0 0 0
- 9 12 1 0 0 0 0
- 10 47 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 2 0 0 0 0
- 11 48 1 0 0 0 0
- 12 49 1 0 0 0 0
- 14 15 2 0 0 0 0
- 14 16 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 50 1 0 0 0 0
- 18 19 2 0 0 0 0
- 18 20 1 0 0 0 0
- 20 25 1 0 0 0 0
- 20 21 1 1 0 0 0
- 20 51 1 6 0 0 0
- 21 52 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 53 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 54 1 0 0 0 0
- 23 56 1 0 0 0 0
- 23 55 1 0 0 0 0
- 23 57 1 0 0 0 0
- 24 59 1 0 0 0 0
- 24 58 1 0 0 0 0
- 24 60 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 61 1 0 0 0 0
- 26 27 2 0 0 0 0
- 26 28 1 0 0 0 0
- 28 29 2 0 0 0 0
- 28 30 1 0 0 0 0
- 29 32 1 0 0 0 0
- 29 62 1 0 0 0 0
- 30 31 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 36 2 0 0 0 0
- 32 33 2 0 0 0 0
- 33 63 1 0 0 0 0
- 33 34 1 0 0 0 0
- 34 35 2 0 0 0 0
- 34 64 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 65 1 0 0 0 0
- 36 66 1 0 0 0 0
- 37 38 1 1 0 0 0
- 37 67 1 6 0 0 0
- 38 69 1 0 0 0 0
- 38 68 1 0 0 0 0
- 38 70 1 0 0 0 0
- M END
- > <ID>
- Veb_04
- > <Cathepsin L nM>
- 52
- > <Cathepsin B nM>
- 1000
- > <FP:MACCS>
- 19 32 33 47 51 54 55 57 58 59 60 61 64 65 67 72 73 74 75 79 80 81 83 86 88 90 91 92 94 95 96 98 100 102 104 105 106 108 110 111 112 115 116 117 120 121 122 124 125 128 129 130 131 132 133 136 137 138 140 141 142 143 145 146 147 148 149 150 151 152 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Veb_05
- MOE2005 2D
- 70 73 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6320 1.3600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- 1.5070 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6660 2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4570 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9520 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6440 0.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3270 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7570 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5790 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9200 -0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0090 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4160 -2.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9850 -0.1090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3140 -1.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6570 1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1320 1.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8620 2.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0930 3.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3620 2.7150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -5.0930 4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3240 5.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0540 6.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8240 5.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1310 1.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6310 1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.3620 2.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4000 0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8940 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8100 -1.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9400 -2.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2280 -1.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5380 -2.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5600 -3.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2720 -4.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9620 -3.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0400 2.7020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -0.8780 3.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2320 0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4560 3.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0020 4.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2030 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8320 1.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9210 -1.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3840 -1.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8280 -4.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5080 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9220 0.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0820 -2.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7470 0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5620 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0230 3.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0010 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7240 6.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0060 7.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.6390 7.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1020 6.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8420 4.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2240 5.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8060 6.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5470 0.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.6840 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.5680 -1.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6080 -4.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2900 -5.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9320 -4.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3500 3.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0720 4.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2440 4.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8270 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 6 2 0 0 0 0
- 1 5 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 17 1 6 0 0 0
- 2 39 1 1 0 0 0
- 2 37 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 40 1 0 0 0 0
- 3 37 1 0 0 0 0
- 3 41 1 0 0 0 0
- 4 7 1 0 0 0 0
- 4 42 1 0 0 0 0
- 4 43 1 0 0 0 0
- 5 44 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 45 1 0 0 0 0
- 7 14 1 0 0 0 0
- 8 14 1 0 0 0 0
- 8 13 1 0 0 0 0
- 8 10 2 0 0 0 0
- 9 13 2 0 0 0 0
- 9 46 1 0 0 0 0
- 9 12 1 0 0 0 0
- 10 47 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 2 0 0 0 0
- 11 48 1 0 0 0 0
- 12 49 1 0 0 0 0
- 14 15 2 0 0 0 0
- 14 16 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 50 1 0 0 0 0
- 18 19 2 0 0 0 0
- 18 20 1 0 0 0 0
- 20 25 1 0 0 0 0
- 20 21 1 1 0 0 0
- 20 51 1 6 0 0 0
- 21 52 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 53 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 54 1 0 0 0 0
- 23 56 1 0 0 0 0
- 23 55 1 0 0 0 0
- 23 57 1 0 0 0 0
- 24 59 1 0 0 0 0
- 24 58 1 0 0 0 0
- 24 60 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 61 1 0 0 0 0
- 26 27 2 0 0 0 0
- 26 28 1 0 0 0 0
- 28 29 2 0 0 0 0
- 28 30 1 0 0 0 0
- 29 32 1 0 0 0 0
- 29 62 1 0 0 0 0
- 30 31 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 36 2 0 0 0 0
- 32 33 2 0 0 0 0
- 33 63 1 0 0 0 0
- 33 34 1 0 0 0 0
- 34 35 2 0 0 0 0
- 34 64 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 65 1 0 0 0 0
- 36 66 1 0 0 0 0
- 37 38 1 6 0 0 0
- 37 67 1 1 0 0 0
- 38 69 1 0 0 0 0
- 38 68 1 0 0 0 0
- 38 70 1 0 0 0 0
- M END
- > <ID>
- Veb_05
- > <Cathepsin L nM>
- 45
- > <Cathepsin B nM>
- 1000
- > <FP:MACCS>
- 19 32 33 47 51 54 55 57 58 59 60 61 64 65 67 72 73 74 75 79 80 81 83 86 88 90 91 92 94 95 96 98 100 102 104 105 106 108 110 111 112 115 116 117 120 121 122 124 125 128 129 130 131 132 133 136 137 138 140 141 142 143 145 146 147 148 149 150 151 152 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Ale_24
- MOE2005 2D
- 85 87 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7460 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2460 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2530 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7530 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0070 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4930 -2.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2400 -3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4860 -5.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7400 -3.9070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4860 -5.2080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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- -3.7260 -9.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -9.1180 -5.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -15.8650 -6.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.6490 -7.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -14.1910 -3.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.8220 -2.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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- -18.9010 1.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -17.5320 2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.3170 1.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2000 -0.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1440 2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8440 2.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2000 0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8560 -2.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1360 -3.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1980 -3.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3420 -2.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0860 -4.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8160 -5.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8110 -7.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0790 -8.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9820 -6.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.1790 -7.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9760 -9.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -3.1230 -10.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6880 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -11.1360 -7.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2870 -5.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.6820 -6.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.9870 -8.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.1620 -5.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.8380 -6.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.5680 -7.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -15.4380 -5.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.0990 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.7300 0.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.9600 -1.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -20.1490 -0.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -19.8740 2.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -17.4100 3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.2220 2.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 44 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 2 1 0 0 0 0
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- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
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- 12 52 1 6 0 0 0
- 13 53 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 54 1 0 0 0 0
- 14 16 1 0 0 0 0
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- 14 55 1 0 0 0 0
- 15 57 1 0 0 0 0
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- 16 60 1 0 0 0 0
- 16 59 1 0 0 0 0
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- 17 18 2 0 0 0 0
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- 30 31 1 0 0 0 0
- 30 72 1 0 0 0 0
- 30 71 1 0 0 0 0
- 30 73 1 0 0 0 0
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- 32 76 1 0 0 0 0
- 32 75 1 0 0 0 0
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- 33 34 1 0 0 0 0
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- 42 84 1 0 0 0 0
- 42 43 1 0 0 0 0
- 43 85 1 0 0 0 0
- M END
- > <ID>
- Ale_24
- > <Cathepsin L nM>
- 39
- > <Cathepsin B nM>
- 1000
- > <FP:MACCS>
- 23 54 74 75 79 80 83 85 86 90 91 92 95 96 97 100 104 106 109 110 111 115 117 121 122 123 125 126 128 129 131 132 133 136 137 138 140 141 142 143 145 146 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Veb_03
- MOE2005 2D
- 70 73 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6320 1.3600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 1.5070 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6660 2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4570 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9520 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6440 0.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3270 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7570 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5790 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9200 -0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0090 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4160 -2.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9850 -0.1090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3140 -1.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6570 1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1320 1.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8620 2.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0930 3.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3620 2.7150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -5.0930 4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3240 5.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0540 6.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8240 5.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1310 1.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6310 1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.3620 2.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4000 0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8940 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8100 -1.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9400 -2.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2280 -1.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5380 -2.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5600 -3.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2720 -4.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9620 -3.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0400 2.7020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -0.8780 3.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2320 0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4560 3.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0020 4.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2030 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8320 1.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9210 -1.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3840 -1.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8280 -4.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5080 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9220 0.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0820 -2.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7470 0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5620 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0230 3.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0010 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7240 6.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0060 7.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -6.1020 6.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8420 4.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2240 5.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8060 6.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5470 0.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.6840 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.5680 -1.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6080 -4.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2900 -5.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9320 -4.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3500 3.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0720 4.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2440 4.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8270 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 6 2 0 0 0 0
- 1 5 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 17 1 1 0 0 0
- 2 39 1 6 0 0 0
- 2 37 1 0 0 0 0
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- 37 38 1 6 0 0 0
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- 38 69 1 0 0 0 0
- 38 68 1 0 0 0 0
- 38 70 1 0 0 0 0
- M END
- > <ID>
- Veb_03
- > <Cathepsin L nM>
- 4.2
- > <Cathepsin B nM>
- 1000
- > <FP:MACCS>
- 19 32 33 47 51 54 55 57 58 59 60 61 64 65 67 72 73 74 75 79 80 81 83 86 88 90 91 92 94 95 96 98 100 102 104 105 106 108 110 111 112 115 116 117 120 121 122 124 125 128 129 130 131 132 133 136 137 138 140 141 142 143 145 146 147 148 149 150 151 152 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Ald_15
- MOE2005 2D
- 64 67 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0020 0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3020 -0.7450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 1.3020 0.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9000 -0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8230 0.9270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3660 0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3080 -2.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2720 -2.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6100 -2.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0630 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1750 -3.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5320 -2.5310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0240 -3.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2760 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2680 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7420 -0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5490 -1.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2000 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3720 0.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 7.5580 2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -5.1960 -0.0220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4980 0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9410 -1.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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- -9.1020 2.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1440 2.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8070 2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8120 4.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 32 34 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 38 1 0 0 0 0
- 34 36 1 0 0 0 0
- 34 35 1 0 0 0 0
- 34 37 1 0 0 0 0
- 38 40 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 41 1 0 0 0 0
- 42 43 1 0 0 0 0
- 42 45 1 0 0 0 0
- 45 47 2 0 0 0 0
- 45 46 1 0 0 0 0
- 45 48 2 0 0 0 0
- 46 49 1 0 0 0 0
- 46 55 2 0 0 0 0
- 49 50 1 0 0 0 0
- 49 57 2 0 0 0 0
- 50 51 1 0 0 0 0
- 50 63 2 0 0 0 0
- 51 52 1 0 0 0 0
- 51 53 2 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 1 0 0 0 0
- 55 56 1 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 1 0 0 0 0
- 59 61 2 0 0 0 0
- 59 60 1 0 0 0 0
- 61 63 1 0 0 0 0
- 61 62 1 0 0 0 0
- 63 64 1 0 0 0 0
- M END
- > <ID>
- Ald_15
- > <Cathepsin L nM>
- 2.2
- > <Cathepsin B nM>
- 1000
- > <FP:MACCS>
- 32 33 51 54 55 58 59 60 61 64 65 67 69 73 74 79 81 83 88 90 91 92 94 95 96 102 104 105 106 110 111 112 115 117 121 124 125 130 131 136 137 140 142 145 146 148 149 151 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Hir16a
- MOE2005 2D
- 62 65 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0940 -1.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2570 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4570 1.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5140 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2710 3.8850 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0140 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5800 3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7430 1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9430 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7570 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2570 -1.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0140 -2.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5540 -0.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0140 -2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7190 -3.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3030 -2.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5390 -3.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7280 -4.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5450 -4.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3230 -5.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0310 -5.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2640 -6.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8070 -6.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3260 -4.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7420 -5.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5060 -4.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3170 -3.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7220 -2.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5000 -3.5260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7570 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2570 -1.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 5.2430 1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9860 2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2290 3.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2640 4.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6230 4.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1930 3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9090 1.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9010 3.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3280 0.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3190 2.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6000 1.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8630 -2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2570 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2430 1.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7500 -1.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0700 -2.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4430 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7750 -3.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6540 -2.6280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7380 -2.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 13.8580 -3.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0310 -3.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2560 -5.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.8610 -6.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7630 -4.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.9650 -5.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 12 1 0 0 0 0
- 1 10 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 8 2 0 0 0 0
- 6 7 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 10 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 16 2 0 0 0 0
- 13 14 1 0 0 0 0
- 13 15 1 0 0 0 0
- 14 29 1 0 0 0 0
- 14 17 1 0 0 0 0
- 14 32 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 20 1 0 0 0 0
- 20 23 1 0 0 0 0
- 20 22 1 0 0 0 0
- 20 21 1 0 0 0 0
- 23 26 1 0 0 0 0
- 23 25 1 0 0 0 0
- 23 24 1 0 0 0 0
- 26 29 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 27 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 31 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 47 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 46 1 0 0 0 0
- 34 45 1 0 0 0 0
- 34 35 1 0 0 0 0
- 34 48 1 0 0 0 0
- 35 43 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 44 1 0 0 0 0
- 36 41 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 42 1 0 0 0 0
- 37 39 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 40 1 0 0 0 0
- 48 49 1 0 0 0 0
- 48 50 2 0 0 0 0
- 49 51 1 0 0 0 0
- 49 55 2 0 0 0 0
- 51 52 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 54 2 0 0 0 0
- 53 56 1 0 0 0 0
- 53 61 2 0 0 0 0
- 54 55 1 0 0 0 0
- 56 57 1 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 2 0 0 0 0
- 59 60 1 0 0 0 0
- 59 61 1 0 0 0 0
- 61 62 1 0 0 0 0
- M END
- > <ID>
- Hir16a
- > <Cathepsin L nM>
- 2900
- > <Cathepsin B nM>
- 950
- > <FP:MACCS>
- 42 52 54 57 62 65 66 72 79 80 83 87 90 91 92 94 95 96 97 104 107 110 111 112 114 115 117 118 120 121 124 125 128 129 131 133 134 136 137 140 142 145 146 147 151 152 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Tri39q
- MOE2005 2D
- 69 72 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3050 0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6100 1.4790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1270 1.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6220 2.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9150 2.2190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9100 1.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3820 4.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2950 3.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3080 5.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6420 5.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7730 5.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4440 6.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1430 5.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3600 6.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0180 6.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3820 4.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5310 5.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5430 3.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1220 2.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3210 1.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0090 2.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2200 2.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5130 2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2320 4.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8180 2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8270 4.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1110 2.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1550 2.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0990 0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3920 -0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7840 -1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5010 0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4570 0.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5370 -1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6390 -2.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0020 -1.8990 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
- 12.4810 -2.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7620 -0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2550 -0.4610 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 13.9440 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7670 0.5160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 15.1270 -1.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0440 -2.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.4480 -2.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.6200 -1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.5270 -2.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.2010 -1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.2410 -0.1710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 18.7340 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.5890 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.1860 1.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.4730 2.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.9920 1.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 20.2270 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.2850 -0.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 21.4210 0.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 20.1690 0.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.8790 -1.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.2820 -1.5770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.9950 -2.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.4760 -1.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.3690 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.9100 1.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0470 2.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8760 0.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7140 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9690 2.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 5 8 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 11 13 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 14 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 20 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 24 34 2 0 0 0 0
- 26 27 1 0 0 0 0
- 26 28 2 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 32 2 0 0 0 0
- 31 36 2 0 0 0 0
- 31 43 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 34 1 0 0 0 0
- 34 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 40 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 43 2 0 0 0 0
- 41 44 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 67 1 0 0 0 0
- 44 46 1 0 0 0 0
- 44 45 1 0 0 0 0
- 44 47 1 0 0 0 0
- 47 49 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 50 1 0 0 0 0
- 50 51 1 0 0 0 0
- 50 64 1 0 0 0 0
- 51 56 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 60 1 0 0 0 0
- 52 54 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 55 1 0 0 0 0
- 56 58 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 59 1 0 0 0 0
- 60 62 1 0 0 0 0
- 60 61 1 0 0 0 0
- 60 63 1 0 0 0 0
- 64 66 1 0 0 0 0
- 64 65 1 0 0 0 0
- 64 67 1 0 0 0 0
- 67 68 1 0 0 0 0
- 67 69 1 0 0 0 0
- M CHG 1 38 1
- M CHG 1 41 1
- M END
- > <ID>
- Tri39q
- > <Cathepsin L nM>
- 8800
- > <Cathepsin B nM>
- 910
- > <FP:MACCS>
- 36 38 41 43 47 49 62 65 66 74 75 77 79 80 81 82 83 85 86 88 90 91 92 96 97 98 100 104 106 108 110 111 112 116 117 118 120 121 122 125 128 129 131 133 135 137 138 141 142 145 147 148 149 151 153 154 156 158 160 161 162 163 164 165
- $$$$
- Tri39i
- MOE2005 2D
- 68 71 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7410 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4830 2.6080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0830 2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7240 3.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2240 3.9120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5280 3.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5700 3.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2080 2.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3350 2.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8740 3.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2770 2.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0570 4.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8840 5.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0640 5.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3010 6.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5890 6.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3670 7.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1760 7.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7140 5.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8980 5.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1180 6.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9660 5.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4660 5.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2070 6.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2070 6.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6000 7.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7070 6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3000 7.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4660 5.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9660 5.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7240 3.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3310 2.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2240 3.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6310 2.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8550 4.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4920 2.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2790 4.5200 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
- 12.2540 3.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2690 6.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8390 6.4740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4770 6.9100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 13.8510 6.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.1860 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7200 5.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0590 7.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5920 6.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6340 7.3680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8920 8.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8920 9.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.1000 9.5790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 15.9660 10.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.4740 8.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.5130 8.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.6410 7.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.0440 7.4200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7740 6.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.8330 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.6820 9.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.3940 8.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.6480 10.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.9700 10.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5180 9.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1820 10.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6490 10.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.3100 8.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1590 8.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7770 9.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 5 8 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 20 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 23 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 11 13 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 14 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 17 19 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 20 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 24 34 2 0 0 0 0
- 26 27 1 0 0 0 0
- 26 28 2 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 32 2 0 0 0 0
- 31 36 2 0 0 0 0
- 31 41 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 34 1 0 0 0 0
- 34 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 40 1 0 0 0 0
- 40 42 1 0 0 0 0
- 40 41 2 0 0 0 0
- 42 43 1 0 0 0 0
- 42 66 1 0 0 0 0
- 43 45 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 46 1 0 0 0 0
- 46 48 1 0 0 0 0
- 46 47 1 0 0 0 0
- 46 49 1 0 0 0 0
- 49 51 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 63 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 53 1 0 0 0 0
- 53 55 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 59 1 0 0 0 0
- 55 57 1 0 0 0 0
- 55 56 1 0 0 0 0
- 55 58 1 0 0 0 0
- 59 61 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 62 1 0 0 0 0
- 63 65 1 0 0 0 0
- 63 64 1 0 0 0 0
- 63 66 1 0 0 0 0
- 66 67 1 0 0 0 0
- 66 68 1 0 0 0 0
- M CHG 1 38 1
- M END
- > <ID>
- Tri39i
- > <Cathepsin L nM>
- 12000
- > <Cathepsin B nM>
- 760
- > <FP:MACCS>
- 36 38 41 43 47 49 62 65 74 75 77 80 81 83 85 86 88 90 91 92 96 97 98 100 104 106 108 110 111 112 117 118 120 121 122 125 128 129 131 133 135 137 138 142 145 147 148 149 151 153 154 156 158 160 161 162 163 164 165
- $$$$
- Hir16b
- MOE2005 2D
- 70 73 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1000 1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2490 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4490 -1.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4990 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2480 -3.8980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4970 -5.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4580 -4.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8970 -6.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5360 -5.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7480 -3.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7480 -5.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9480 -3.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7490 -2.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0010 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6020 -3.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7510 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9510 -1.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7490 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2490 1.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9990 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5500 0.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0010 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2970 3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.7080 2.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4790 3.5590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2970 4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4780 4.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.7060 5.9780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9970 5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7680 6.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2260 6.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6990 4.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2880 5.9760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5170 4.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6990 3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2890 2.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5170 3.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7490 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2490 1.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0000 0.0030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -5.2510 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0010 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2520 -3.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2910 -4.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6520 -4.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2120 -3.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9200 -1.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9210 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3310 -0.5260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3320 -2.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6000 -1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8490 2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5000 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2490 1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2510 -1.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7410 1.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -10.0520 2.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4220 3.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7530 3.6770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.6390 2.6730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7220 2.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -13.8360 3.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.0100 3.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.2250 5.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.8250 6.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.7330 5.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.9300 5.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 20 1 0 0 0 0
- 1 18 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 16 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 12 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 15 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 18 19 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 24 2 0 0 0 0
- 21 22 1 0 0 0 0
- 21 23 1 0 0 0 0
- 22 37 1 0 0 0 0
- 22 25 1 0 0 0 0
- 22 40 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 28 31 1 0 0 0 0
- 28 30 1 0 0 0 0
- 28 29 1 0 0 0 0
- 31 34 1 0 0 0 0
- 31 33 1 0 0 0 0
- 31 32 1 0 0 0 0
- 34 37 1 0 0 0 0
- 34 36 1 0 0 0 0
- 34 35 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 55 2 0 0 0 0
- 41 42 1 0 0 0 0
- 41 54 1 0 0 0 0
- 42 53 1 0 0 0 0
- 42 43 1 0 0 0 0
- 42 56 1 0 0 0 0
- 43 51 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 52 1 0 0 0 0
- 44 49 1 0 0 0 0
- 44 45 1 0 0 0 0
- 44 50 1 0 0 0 0
- 45 47 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 48 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 58 2 0 0 0 0
- 57 59 1 0 0 0 0
- 57 63 2 0 0 0 0
- 59 60 1 0 0 0 0
- 60 61 1 0 0 0 0
- 60 62 2 0 0 0 0
- 61 64 1 0 0 0 0
- 61 69 2 0 0 0 0
- 62 63 1 0 0 0 0
- 64 65 1 0 0 0 0
- 65 66 1 0 0 0 0
- 65 67 2 0 0 0 0
- 67 68 1 0 0 0 0
- 67 69 1 0 0 0 0
- 69 70 1 0 0 0 0
- M END
- > <ID>
- Hir16b
- > <Cathepsin L nM>
- 960
- > <Cathepsin B nM>
- 730
- > <FP:MACCS>
- 52 54 57 62 65 66 72 74 79 80 83 85 86 90 91 92 93 94 95 96 97 104 110 111 112 114 115 117 118 120 121 122 124 125 128 129 131 133 135 136 137 140 141 142 145 146 147 148 149 151 152 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Tri19b
- MOE2005 2D
- 73 76 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7390 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4790 2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4040 1.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3920 3.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7180 3.9030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4820 3.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4580 5.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6970 6.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1970 6.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5010 5.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9580 5.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5960 5.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1830 4.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3600 4.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9010 6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3020 5.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0840 6.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9130 7.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0930 7.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3330 9.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6200 8.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3990 9.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1440 9.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6850 8.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8680 7.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0860 9.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9360 7.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4360 7.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1760 9.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1970 6.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6050 5.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6970 6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3050 5.5160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4360 7.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9360 7.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6760 9.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2670 10.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1760 9.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5670 10.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6970 6.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1050 5.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1970 6.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.8050 5.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.9360 7.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4360 7.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1750 9.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7750 8.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1750 9.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7670 10.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6760 9.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0670 10.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6750 9.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.4770 8.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8060 8.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.4150 10.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.3400 9.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.3280 11.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6540 11.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 16.3940 13.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.2620 13.5260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.5920 14.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.8930 13.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.6950 11.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.0240 12.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.6330 14.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 19.8330 14.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1540 11.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.3530 12.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.0230 12.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4150 10.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5020 9.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4890 11.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 12 2 0 0 0 0
- 9 13 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 25 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 28 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 27 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 2 0 0 0 0
- 29 31 1 0 0 0 0
- 29 39 2 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 36 41 1 0 0 0 0
- 36 51 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 1 0 0 0 0
- 39 40 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 43 2 0 0 0 0
- 43 44 1 0 0 0 0
- 43 45 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 49 2 0 0 0 0
- 46 47 1 0 0 0 0
- 47 53 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 71 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 51 1 0 0 0 0
- 51 52 1 0 0 0 0
- 53 55 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 56 1 0 0 0 0
- 56 58 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 59 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 68 1 0 0 0 0
- 60 62 1 0 0 0 0
- 60 61 1 0 0 0 0
- 60 63 1 0 0 0 0
- 63 65 1 0 0 0 0
- 63 64 1 0 0 0 0
- 63 66 1 0 0 0 0
- 66 67 1 0 0 0 0
- 68 70 1 0 0 0 0
- 68 69 1 0 0 0 0
- 68 71 1 0 0 0 0
- 71 72 1 0 0 0 0
- 71 73 1 0 0 0 0
- M END
- > <ID>
- Tri19b
- > <Cathepsin L nM>
- 9100
- > <Cathepsin B nM>
- 640
- > <FP:MACCS>
- 41 54 62 66 75 79 82 85 86 90 91 92 95 97 98 100 104 109 110 111 112 113 117 118 121 122 125 126 128 129 131 132 133 136 137 138 139 140 142 143 145 146 147 148 151 152 153 154 155 156 157 158 159 161 162 163 164 165
- $$$$
- Rob_11
- MOE2005 2D
- 67 69 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 0.0020 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5960 -1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2960 -2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2950 -3.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3000 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3020 2.2480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6020 2.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6030 4.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6050 5.9970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2980 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8960 0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8940 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5940 3.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2960 2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4980 -2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1980 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4940 0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7960 -1.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3980 -4.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6940 -2.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3940 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0980 -3.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0960 -2.2390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6960 -3.7360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9960 -4.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2940 -3.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2920 -2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5940 -4.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1830 -1.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4140 -2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9980 -0.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6360 -0.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1950 -2.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3360 -2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4950 -3.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2930 -4.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0950 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2630 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0110 1.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7840 3.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6000 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9330 2.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5930 4.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2560 2.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4990 -3.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1590 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4930 1.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8330 0.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6270 -5.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1700 -5.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.1030 -1.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2850 -2.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1640 -0.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6220 -0.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6890 -4.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9160 -3.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2250 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7680 -5.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.4920 -2.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2910 -1.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6920 -2.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 34 1 6 0 0 0
- 1 12 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 2 1 1 0 0 0
- 2 35 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 36 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 38 1 0 0 0 0
- 3 37 1 0 0 0 0
- 3 39 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 40 1 0 0 0 0
- 5 42 1 0 0 0 0
- 5 41 1 0 0 0 0
- 5 43 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 7 44 1 0 0 0 0
- 9 45 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 46 1 0 0 0 0
- 10 11 3 0 0 0 0
- 12 13 1 0 0 0 0
- 12 17 2 0 0 0 0
- 13 14 2 0 0 0 0
- 13 47 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 18 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 48 1 0 0 0 0
- 16 49 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 50 1 0 0 0 0
- 18 20 2 0 0 0 0
- 18 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 2 0 0 0 0
- 19 51 1 0 0 0 0
- 20 52 1 0 0 0 0
- 21 53 1 0 0 0 0
- 21 23 2 0 0 0 0
- 22 23 1 0 0 0 0
- 22 28 1 0 0 0 0
- 23 54 1 0 0 0 0
- 24 29 1 0 0 0 0
- 24 55 1 0 0 0 0
- 24 56 1 0 0 0 0
- 24 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 57 1 0 0 0 0
- 25 29 1 0 0 0 0
- 25 58 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 59 1 0 0 0 0
- 26 60 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 61 1 0 0 0 0
- 27 62 1 0 0 0 0
- 29 30 1 0 0 0 0
- 30 63 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 64 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 32 66 1 0 0 0 0
- 32 65 1 0 0 0 0
- 32 67 1 0 0 0 0
- M END
- > <ID>
- Rob_11
- > <Cathepsin L nM>
- 2163
- > <Cathepsin B nM>
- 550
- > <FP:MACCS>
- 41 62 74 75 79 82 85 86 90 92 95 98 100 108 110 111 115 117 118 120 121 122 125 128 129 132 133 135 136 137 138 141 142 145 147 148 149 151 152 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Tri19k
- MOE2005 2D
- 76 79 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7450 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4910 2.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4130 1.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4070 3.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7360 3.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4640 3.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4820 5.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7270 6.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2270 6.5030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5290 5.9840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9820 5.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7220 7.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9040 7.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1280 9.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5800 8.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1880 9.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3540 9.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8760 7.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2900 9.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0570 7.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8710 6.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0530 6.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2770 5.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5690 5.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2050 4.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3370 4.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9730 7.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4730 7.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2180 9.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2180 9.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6140 10.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7180 9.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3140 10.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4730 7.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9730 7.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7270 6.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3310 5.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2270 6.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6310 5.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7180 9.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1140 10.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2180 9.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.8140 10.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.9730 7.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4730 7.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2270 6.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8270 7.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2270 6.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.8310 5.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7270 6.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1310 5.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.7270 6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5150 7.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8530 6.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.4820 5.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.3980 6.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.4040 4.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.7360 3.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 16.4910 2.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.3650 2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.7030 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.9910 2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7780 3.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.1170 3.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.7450 1.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 20.2450 1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.2500 0.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 21.4450 1.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 20.2410 2.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2360 3.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.4490 2.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.1100 3.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4820 5.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5600 6.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5650 4.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 12 2 0 0 0 0
- 9 13 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 25 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 28 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 27 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 2 0 0 0 0
- 29 31 1 0 0 0 0
- 29 39 2 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 36 41 1 0 0 0 0
- 36 51 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 1 0 0 0 0
- 39 40 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 43 2 0 0 0 0
- 43 44 1 0 0 0 0
- 43 45 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 49 2 0 0 0 0
- 46 47 1 0 0 0 0
- 47 53 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 74 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 51 1 0 0 0 0
- 51 52 1 0 0 0 0
- 53 55 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 56 1 0 0 0 0
- 56 58 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 59 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 71 1 0 0 0 0
- 60 62 1 0 0 0 0
- 60 61 1 0 0 0 0
- 60 63 1 0 0 0 0
- 63 65 1 0 0 0 0
- 63 64 1 0 0 0 0
- 63 66 1 0 0 0 0
- 66 67 1 0 0 0 0
- 67 69 1 0 0 0 0
- 67 68 1 0 0 0 0
- 67 70 1 0 0 0 0
- 71 73 1 0 0 0 0
- 71 72 1 0 0 0 0
- 71 74 1 0 0 0 0
- 74 75 1 0 0 0 0
- 74 76 1 0 0 0 0
- M END
- > <ID>
- Tri19k
- > <Cathepsin L nM>
- 1200
- > <Cathepsin B nM>
- 540
- > <FP:MACCS>
- 41 54 62 66 75 79 82 85 86 90 91 92 93 95 97 98 100 104 109 110 111 112 113 115 116 117 118 121 122 125 126 128 129 131 132 133 136 137 138 140 142 143 145 146 147 148 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Tri19d
- MOE2005 2D
- 69 72 0 0 0 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7400 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4810 -2.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4060 -1.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3940 -3.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7210 -3.9020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4790 -3.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4620 -5.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7020 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2020 -6.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5060 -5.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9620 -5.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6910 -8.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8740 -7.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0930 -9.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6140 -8.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1510 -9.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3920 -9.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9070 -7.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3260 -9.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0870 -7.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8960 -6.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0790 -6.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2980 -5.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5910 -5.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1870 -4.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3560 -4.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9420 -7.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4420 -7.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1830 -9.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1830 -9.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5750 -10.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6830 -9.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2750 -10.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4420 -7.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9420 -7.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7020 -6.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3100 -5.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2020 -6.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6100 -5.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6830 -9.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0750 -10.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1830 -9.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7750 -10.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.9420 -7.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4420 -7.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1830 -9.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7830 -8.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2020 -6.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.8100 -5.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7020 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1100 -5.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4230 -10.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5100 -9.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4980 -11.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1640 -11.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.0330 -12.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.3630 -12.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6630 -11.8070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 16.4040 -13.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.3600 -13.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.9960 -14.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.4480 -12.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.4230 -10.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.3360 -11.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.3480 -9.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6830 -9.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.4830 -8.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8130 -8.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 3 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 12 2 0 0 0 0
- 9 13 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 25 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 28 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 16 1 0 0 0 0
- 16 18 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 25 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 27 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 2 0 0 0 0
- 29 31 1 0 0 0 0
- 29 39 2 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 2 0 0 0 0
- 36 41 1 0 0 0 0
- 36 51 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 1 0 0 0 0
- 39 40 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 43 2 0 0 0 0
- 43 44 1 0 0 0 0
- 43 45 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 49 2 0 0 0 0
- 46 47 1 0 0 0 0
- 47 53 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 67 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 51 1 0 0 0 0
- 51 52 1 0 0 0 0
- 53 55 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 56 1 0 0 0 0
- 56 58 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 59 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 64 1 0 0 0 0
- 60 62 1 0 0 0 0
- 60 61 1 0 0 0 0
- 60 63 1 0 0 0 0
- 64 66 1 0 0 0 0
- 64 65 1 0 0 0 0
- 64 67 1 0 0 0 0
- 67 68 1 0 0 0 0
- 67 69 1 0 0 0 0
- M END
- > <ID>
- Tri19d
- > <Cathepsin L nM>
- 5600
- > <Cathepsin B nM>
- 530
- > <FP:MACCS>
- 41 54 62 66 75 79 82 85 86 90 91 92 93 95 97 98 100 104 110 111 112 113 115 116 117 118 121 122 125 126 128 129 131 132 133 136 137 138 142 143 145 146 147 148 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Ald_16
- MOE2005 2D
- 55 58 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6000 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 0.9000 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1220 -1.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4580 -2.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4500 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6320 -0.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2610 1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0580 -0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0290 0.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0580 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6310 -2.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1730 -3.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3140 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8610 -4.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7520 -5.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4340 -4.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1840 -6.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3190 -3.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1780 -4.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2500 -1.2990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -1.6500 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0390 -1.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6000 -3.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9610 -3.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4000 1.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0000 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7500 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2500 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2000 0.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2500 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8500 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7500 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1500 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0000 2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.8000 2.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7500 3.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1500 4.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2500 3.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8500 4.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2000 2.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 26 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 9 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 8 1 0 0 0 0
- 6 12 2 0 0 0 0
- 6 17 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 11 2 0 0 0 0
- 12 13 1 0 0 0 0
- 12 14 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 16 1 0 0 0 0
- 16 18 2 0 0 0 0
- 16 17 1 0 0 0 0
- 17 24 2 0 0 0 0
- 18 19 1 0 0 0 0
- 18 20 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 2 0 0 0 0
- 22 23 1 0 0 0 0
- 22 24 1 0 0 0 0
- 24 25 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 35 2 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 33 1 0 0 0 0
- 29 31 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 32 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 36 1 0 0 0 0
- 36 38 2 0 0 0 0
- 36 37 1 0 0 0 0
- 36 39 2 0 0 0 0
- 37 40 1 0 0 0 0
- 37 46 2 0 0 0 0
- 40 41 1 0 0 0 0
- 40 48 2 0 0 0 0
- 41 42 1 0 0 0 0
- 41 54 2 0 0 0 0
- 42 43 1 0 0 0 0
- 42 44 2 0 0 0 0
- 44 45 1 0 0 0 0
- 44 46 1 0 0 0 0
- 46 47 1 0 0 0 0
- 48 49 1 0 0 0 0
- 48 50 1 0 0 0 0
- 50 52 2 0 0 0 0
- 50 51 1 0 0 0 0
- 52 54 1 0 0 0 0
- 52 53 1 0 0 0 0
- 54 55 1 0 0 0 0
- M END
- > <ID>
- Ald_16
- > <Cathepsin L nM>
- 5.3
- > <Cathepsin B nM>
- 530
- > <FP:MACCS>
- 32 33 51 54 55 58 59 60 61 64 65 67 69 73 79 81 83 88 90 91 92 94 95 96 102 104 105 106 110 111 112 117 121 124 125 130 131 136 137 140 142 145 146 148 151 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- 1NLJ20
- MOE2005 2D
- 67 70 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7590 1.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7590 -1.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7930 4.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -11.1310 3.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -12.8400 0.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0030 1.8950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6850 0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9930 2.1370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -8.4790 1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 -0.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6460 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.1410 3.3720 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -7.8300 2.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7830 4.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7620 4.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.6370 5.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9310 5.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.3310 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4360 5.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5330 4.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2400 5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.3390 7.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5730 7.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4890 7.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0870 8.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.6580 6.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4880 2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.3410 1.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.8440 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.6940 -0.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.1570 -2.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.1700 -3.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5120 -3.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.6090 -4.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.7460 -2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.8310 -3.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.6250 -1.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.6130 -0.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.2700 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.0360 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2940 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2840 -2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2410 -2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5780 -3.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5700 -4.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8820 -2.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9170 -2.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8920 -0.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9350 -0.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5080 1.7740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -3.3080 1.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7500 3.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.8950 3.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6530 4.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2660 3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6960 4.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2700 3.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1730 2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5660 3.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0280 1.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2940 0.7590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5400 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6660 -0.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1470 -1.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.9970 -0.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9700 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 62 1 0 0 0 0
- 1 42 1 0 0 0 0
- 1 3 2 0 0 0 0
- 1 2 2 0 0 0 0
- 4 12 2 0 0 0 0
- 5 28 2 0 0 0 0
- 6 29 1 0 0 0 0
- 6 40 1 0 0 0 0
- 7 51 1 0 0 0 0
- 7 12 1 0 0 0 0
- 7 8 1 0 0 0 0
- 9 13 1 0 0 0 0
- 9 28 1 0 0 0 0
- 9 10 1 0 0 0 0
- 11 42 1 0 0 0 0
- 11 49 2 0 0 0 0
- 12 13 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 15 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 18 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 24 1 0 0 0 0
- 20 22 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 23 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 27 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 30 2 0 0 0 0
- 30 31 1 0 0 0 0
- 30 41 1 0 0 0 0
- 32 41 2 0 0 0 0
- 32 34 1 0 0 0 0
- 32 33 1 0 0 0 0
- 34 35 1 0 0 0 0
- 34 36 2 0 0 0 0
- 36 37 1 0 0 0 0
- 36 38 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 40 2 0 0 0 0
- 40 41 1 0 0 0 0
- 42 43 2 0 0 0 0
- 43 44 1 0 0 0 0
- 43 45 1 0 0 0 0
- 45 47 2 0 0 0 0
- 45 46 1 0 0 0 0
- 47 49 1 0 0 0 0
- 47 48 1 0 0 0 0
- 49 50 1 0 0 0 0
- 51 53 1 0 0 0 0
- 51 67 1 0 0 0 0
- 51 52 1 0 0 0 0
- 53 56 1 0 0 0 0
- 53 55 1 0 0 0 0
- 53 54 1 0 0 0 0
- 56 59 1 0 0 0 0
- 56 58 1 0 0 0 0
- 56 57 1 0 0 0 0
- 59 62 1 0 0 0 0
- 59 61 1 0 0 0 0
- 59 60 1 0 0 0 0
- 62 63 1 0 0 0 0
- 63 65 1 0 0 0 0
- 63 64 1 0 0 0 0
- 63 67 1 0 0 0 0
- 66 67 2 0 0 0 0
- M END
- > <ID>
- 1NLJ20
- > <Cathepsin L nM>
- 2.2
- > <Cathepsin B nM>
- 500
- > <FP:MACCS>
- 19 32 33 47 51 54 55 57 58 59 60 61 64 65 67 72 73 74 75 79 80 81 83 86 88 90 91 92 94 95 96 98 100 102 104 105 106 110 111 112 115 117 120 121 122 124 125 128 129 130 131 132 133 136 137 138 140 142 143 145 146 147 148 149 150 151 152 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Veb_01
- MOE2005 2D
- 67 70 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1170 1.0020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -1.0280 2.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1980 3.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6380 2.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4790 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4180 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2090 1.5580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2040 1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.3730 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0290 2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5260 2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1980 1.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8750 0.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7060 1.4700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6170 -0.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7950 2.9670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5040 0.4310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6920 1.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4920 2.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0790 0.7770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -6.2660 1.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0670 3.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.2550 4.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6800 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2780 -0.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6660 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8530 -0.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8650 -2.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.1850 -3.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7800 -3.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4290 -5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9160 -4.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8320 -6.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2610 -7.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7740 -7.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8580 -6.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4270 -0.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2110 2.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4840 3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6950 4.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7810 4.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7080 4.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8220 3.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4090 -0.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6320 -0.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9100 -1.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4920 3.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1870 3.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3960 1.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6640 -0.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2380 0.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8230 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4100 2.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0670 4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5220 5.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2050 4.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9880 3.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2230 2.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.5700 4.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1360 4.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3280 -1.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2670 -2.9600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.0210 -5.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9940 -8.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.3180 -8.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6690 -6.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 7 2 0 0 0 0
- 1 6 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 18 1 1 0 0 0
- 2 38 1 6 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 39 1 0 0 0 0
- 3 40 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 41 1 0 0 0 0
- 4 42 1 0 0 0 0
- 5 8 1 0 0 0 0
- 5 43 1 0 0 0 0
- 5 44 1 0 0 0 0
- 6 45 1 0 0 0 0
- 6 8 1 0 0 0 0
- 6 46 1 0 0 0 0
- 8 15 1 0 0 0 0
- 9 15 1 0 0 0 0
- 9 14 1 0 0 0 0
- 9 11 2 0 0 0 0
- 10 14 2 0 0 0 0
- 10 47 1 0 0 0 0
- 10 13 1 0 0 0 0
- 11 48 1 0 0 0 0
- 11 12 1 0 0 0 0
- 12 13 2 0 0 0 0
- 12 49 1 0 0 0 0
- 13 50 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 2 0 0 0 0
- 18 19 1 0 0 0 0
- 18 51 1 0 0 0 0
- 19 20 2 0 0 0 0
- 19 21 1 0 0 0 0
- 21 26 1 1 0 0 0
- 21 22 1 0 0 0 0
- 21 52 1 6 0 0 0
- 22 53 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 54 1 0 0 0 0
- 23 25 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 55 1 0 0 0 0
- 24 57 1 0 0 0 0
- 24 56 1 0 0 0 0
- 24 58 1 0 0 0 0
- 25 60 1 0 0 0 0
- 25 59 1 0 0 0 0
- 25 61 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 62 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 29 1 0 0 0 0
- 29 30 2 0 0 0 0
- 29 31 1 0 0 0 0
- 30 33 1 0 0 0 0
- 30 63 1 0 0 0 0
- 31 32 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 37 2 0 0 0 0
- 33 34 2 0 0 0 0
- 34 64 1 0 0 0 0
- 34 35 1 0 0 0 0
- 35 36 2 0 0 0 0
- 35 65 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 66 1 0 0 0 0
- 37 67 1 0 0 0 0
- M END
- > <ID>
- Veb_01
- > <Cathepsin L nM>
- 2.2
- > <Cathepsin B nM>
- 500
- > <FP:MACCS>
- 19 32 33 47 51 54 55 57 58 59 60 61 64 65 67 72 73 74 75 79 80 81 83 86 88 90 91 92 94 95 96 98 100 102 104 105 106 110 111 112 115 117 120 121 122 124 125 128 129 130 131 132 133 136 137 138 140 142 143 145 146 147 148 149 150 151 152 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Ald_25
- MOE2005 2D
- 50 51 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -1.2940 0.7580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2870 1.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0100 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 1.2850 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7020 -1.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4650 -2.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2750 -3.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0750 -3.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2680 -4.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4750 -3.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0100 -2.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3130 -2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6100 -1.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3560 -2.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7200 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3040 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3130 2.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2780 2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6170 2.9840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 3.6560 3.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9110 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3050 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9470 1.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5180 3.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 -0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6260 4.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5910 5.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9300 5.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 0.0160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8560 -1.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3400 1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9020 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9110 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8760 -2.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2150 -2.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2230 -4.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5090 -2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5520 -2.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5000 -0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1960 0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8370 -0.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7850 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8200 2.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4810 2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4730 3.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1860 1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1440 2.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 18 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 31 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 14 1 0 0 0 0
- 6 8 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 9 1 0 0 0 0
- 9 11 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 12 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 27 2 0 0 0 0
- 19 20 1 0 0 0 0
- 19 21 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 28 1 0 0 0 0
- 23 25 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 26 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 2 0 0 0 0
- 31 33 2 0 0 0 0
- 31 32 2 0 0 0 0
- 31 34 1 0 0 0 0
- 34 35 2 0 0 0 0
- 34 42 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 2 0 0 0 0
- 39 40 1 0 0 0 0
- 39 41 1 0 0 0 0
- 41 43 2 0 0 0 0
- 41 42 1 0 0 0 0
- 42 49 2 0 0 0 0
- 43 44 1 0 0 0 0
- 43 45 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 47 2 0 0 0 0
- 47 48 1 0 0 0 0
- 47 49 1 0 0 0 0
- 49 50 1 0 0 0 0
- M END
- > <ID>
- Ald_25
- > <Cathepsin L nM>
- 3.1
- > <Cathepsin B nM>
- 480
- > <FP:MACCS>
- 32 33 51 54 55 58 59 60 61 64 67 69 73 79 81 88 90 91 92 94 95 102 105 106 110 112 114 115 117 124 125 130 131 136 140 141 142 145 146 148 149 151 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Ale_27
- MOE2005 2D
- 88 90 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7460 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2460 1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2540 -1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7540 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0080 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4920 -2.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2380 -3.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4840 -5.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7380 -3.9090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4840 -5.2100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 3.7300 -6.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4760 -7.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9760 -7.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7220 -9.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9840 -5.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7300 -6.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7380 -3.9180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2380 -3.9230 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 8.9920 -2.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9840 -5.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4840 -5.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4920 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2460 -1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2380 -3.9320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7380 -3.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4920 -2.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4840 -5.2380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- 12.7300 -6.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4760 -7.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9760 -7.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7220 -9.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9840 -5.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 15.7380 -3.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9920 -2.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 17.2380 -3.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 17.9920 -2.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.4920 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.2380 -3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 21.7380 -3.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 22.4920 -2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 21.7460 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.2460 -1.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2000 -0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1430 2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8430 2.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2000 0.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8570 -2.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1370 -3.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1970 -3.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3410 -2.8710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0840 -4.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8130 -5.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8080 -7.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0760 -8.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9720 -9.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1760 -7.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9800 -6.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6840 -8.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1190 -10.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7590 -9.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.1410 -2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6380 -2.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8550 -5.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1890 -6.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2720 -6.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0470 -5.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2870 -1.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6210 -2.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0840 -6.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2710 -6.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.8080 -7.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0760 -8.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9720 -9.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.1760 -7.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9800 -6.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6840 -8.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.1190 -10.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7590 -9.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5810 -6.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8660 -2.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.2040 -1.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.6350 -4.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 22.3350 -5.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 23.6920 -2.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 22.3490 -0.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.6490 -0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 45 1 0 0 0 0
- 1 6 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 46 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 47 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 48 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 49 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 50 1 0 0 0 0
- 7 8 1 0 0 0 0
- 7 51 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 11 1 0 0 0 0
- 12 11 1 6 0 0 0
- 11 52 1 0 0 0 0
- 12 17 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 53 1 1 0 0 0
- 13 54 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 55 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 56 1 0 0 0 0
- 15 58 1 0 0 0 0
- 15 57 1 0 0 0 0
- 15 59 1 0 0 0 0
- 16 61 1 0 0 0 0
- 16 60 1 0 0 0 0
- 16 62 1 0 0 0 0
- 17 18 2 0 0 0 0
- 17 19 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 63 1 0 0 0 0
- 20 22 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 64 1 0 0 0 0
- 21 25 2 0 0 0 0
- 21 24 1 0 0 0 0
- 22 65 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 66 1 0 0 0 0
- 23 67 1 0 0 0 0
- 23 26 1 0 0 0 0
- 23 68 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 69 1 0 0 0 0
- 24 70 1 0 0 0 0
- 26 27 1 0 0 0 0
- 27 28 2 0 0 0 0
- 27 29 1 0 0 0 0
- 29 34 1 1 0 0 0
- 29 30 1 0 0 0 0
- 29 71 1 6 0 0 0
- 30 72 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 73 1 0 0 0 0
- 31 33 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 74 1 0 0 0 0
- 32 76 1 0 0 0 0
- 32 75 1 0 0 0 0
- 32 77 1 0 0 0 0
- 33 79 1 0 0 0 0
- 33 78 1 0 0 0 0
- 33 80 1 0 0 0 0
- 34 35 1 0 0 0 0
- 34 81 1 0 0 0 0
- 35 36 2 0 0 0 0
- 35 37 1 0 0 0 0
- 37 38 1 0 0 0 0
- 38 82 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 83 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 44 2 0 0 0 0
- 40 41 2 0 0 0 0
- 40 84 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 85 1 0 0 0 0
- 42 43 2 0 0 0 0
- 42 86 1 0 0 0 0
- 43 87 1 0 0 0 0
- 43 44 1 0 0 0 0
- 44 88 1 0 0 0 0
- M END
- > <ID>
- Ale_27
- > <Cathepsin L nM>
- 16
- > <Cathepsin B nM>
- 440
- > <FP:MACCS>
- 23 54 74 75 79 80 85 86 90 91 92 95 98 100 104 106 109 110 111 115 117 121 122 123 125 126 128 129 131 132 133 136 137 138 140 141 142 143 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Hir13g
- MOE2005 2D
- 68 70 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0980 1.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2520 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4520 -1.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5040 -2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2570 -3.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7570 -3.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7540 -2.3910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2570 -3.8880 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7590 -5.3910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0040 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5940 -3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7480 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9480 -1.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7520 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2520 1.2950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0040 2.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5510 0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0040 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3050 3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7130 2.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4870 3.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3080 4.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4890 4.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7200 5.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0100 5.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7830 6.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2400 6.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7090 4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3010 5.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5270 4.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7070 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2940 2.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5250 3.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7520 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2520 1.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 5.2480 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9960 -2.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2430 -3.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2050 -3.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6410 -4.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2810 -4.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9160 -1.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9130 -3.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3300 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3270 -2.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6000 1.0290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8540 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 -0.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2480 -1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2520 1.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6350 -2.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7480 -3.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0480 -2.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4180 -3.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4570 -4.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5720 -5.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3780 -5.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6950 -6.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7660 -4.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6330 -2.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3360 -3.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6050 -1.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.9290 -1.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7390 -1.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 16 1 0 0 0 0
- 1 14 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 12 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 20 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 18 33 1 0 0 0 0
- 18 21 1 0 0 0 0
- 18 36 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 24 27 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 27 30 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 30 33 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 51 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 50 1 0 0 0 0
- 38 49 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 52 1 0 0 0 0
- 39 47 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 48 1 0 0 0 0
- 40 45 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 46 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 54 2 0 0 0 0
- 53 55 2 0 0 0 0
- 53 68 1 0 0 0 0
- 55 56 1 0 0 0 0
- 56 57 2 0 0 0 0
- 57 58 1 0 0 0 0
- 57 68 1 0 0 0 0
- 58 60 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 64 1 0 0 0 0
- 60 62 1 0 0 0 0
- 60 61 1 0 0 0 0
- 60 63 1 0 0 0 0
- 64 66 1 0 0 0 0
- 64 65 1 0 0 0 0
- 64 67 1 0 0 0 0
- M END
- > <ID>
- Hir13g
- > <Cathepsin L nM>
- 4600
- > <Cathepsin B nM>
- 430
- > <FP:MACCS>
- 42 52 54 57 65 66 72 74 79 80 83 90 91 92 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 124 125 126 128 129 131 133 134 136 137 140 141 142 143 145 146 147 149 151 152 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Gau_03
- MOE2005 2D
- 42 43 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0040 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7480 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2520 1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5040 2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2560 3.8930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -1.5080 5.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8090 5.9420 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7610 6.4940 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2080 4.4460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7560 3.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5080 5.1890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -3.7610 6.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0080 5.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7610 6.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7560 3.8860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8660 2.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4750 0.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2560 3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7440 4.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8330 5.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7650 9.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5130 7.7870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7520 -1.2980 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5940 3.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9480 1.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0980 -1.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4520 1.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8560 2.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3550 2.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1080 4.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3000 6.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8430 7.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1550 2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1030 2.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.8090 4.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8220 5.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.6450 6.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7250 8.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1670 10.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.8050 9.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 25 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 26 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 27 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 28 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 29 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 6 0 0 0
- 7 8 1 0 0 0 0
- 7 30 1 1 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 31 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 6 0 0 0
- 13 32 1 1 0 0 0
- 14 33 1 0 0 0 0
- 14 24 1 0 0 0 0
- 14 34 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 35 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 3 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 36 1 0 0 0 0
- 21 37 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 38 1 0 0 0 0
- 22 39 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 41 1 0 0 0 0
- 23 40 1 0 0 0 0
- 23 42 1 0 0 0 0
- M END
- > <ID>
- Gau_03
- > <Cathepsin L nM>
- 456
- > <Cathepsin B nM>
- 417
- > <FP:MACCS>
- 22 41 42 46 54 66 79 86 87 88 90 92 93 95 104 106 107 110 111 112 115 117 131 133 134 142 147 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Oue34a
- MOE2005 2D
- 50 52 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2920 -0.7610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 -0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6090 1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0340 0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6090 -1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6110 1.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5770 2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9160 2.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9270 3.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2090 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5140 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 -0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7130 -0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8900 -0.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8800 -1.9840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8070 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 -0.0670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 7.7940 -1.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1120 2.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6290 1.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1250 3.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1700 4.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8330 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8430 5.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5270 3.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4930 4.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4880 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0880 0.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3050 -1.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4760 -2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2960 -2.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0550 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7680 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0070 -4.3600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 8.5070 -4.3730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0740 -2.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.4740 -3.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2570 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0860 -0.8280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 10.1260 -1.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3920 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6840 -0.8510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6740 -2.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9900 -0.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2260 0.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7690 0.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4050 1.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2820 -0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5750 -1.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 6 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 7 1 0 0 0 0
- 3 15 2 0 0 0 0
- 7 8 1 0 0 0 0
- 7 9 2 0 0 0 0
- 9 10 1 0 0 0 0
- 9 11 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 13 2 0 0 0 0
- 12 17 1 0 0 0 0
- 12 26 2 0 0 0 0
- 13 14 1 0 0 0 0
- 13 15 1 0 0 0 0
- 15 16 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 20 2 0 0 0 0
- 18 28 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 40 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 24 2 0 0 0 0
- 24 25 1 0 0 0 0
- 24 26 1 0 0 0 0
- 26 27 1 0 0 0 0
- 28 30 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 31 1 0 0 0 0
- 31 33 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 34 1 0 0 0 0
- 34 36 1 0 0 0 0
- 34 35 1 0 0 0 0
- 34 37 1 0 0 0 0
- 37 39 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 40 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 42 1 0 0 0 0
- 42 43 1 0 0 0 0
- 42 48 2 0 0 0 0
- 43 44 1 0 0 0 0
- 43 45 1 0 0 0 0
- 45 47 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 49 1 0 0 0 0
- 49 50 3 0 0 0 0
- M END
- > <ID>
- Oue34a
- > <Cathepsin L nM>
- 55200
- > <Cathepsin B nM>
- 404.8
- > <FP:MACCS>
- 41 42 59 62 64 79 81 82 87 88 90 91 92 93 100 107 110 111 112 117 125 128 129 134 142 144 145 147 150 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Rob_51
- MOE2005 2D
- 71 73 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -0.0100 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6080 -1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3150 -2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3250 -3.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2940 0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2830 2.2590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 0.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5770 3.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5670 4.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5560 6.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3040 0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9020 0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9130 2.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6190 2.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3150 2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4790 -2.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1860 -1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5000 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7840 -1.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6750 -2.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3610 -4.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0670 -3.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3820 -1.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0770 -2.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6650 -3.8310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9590 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2530 -5.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7180 -3.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2000 -5.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0390 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1730 -1.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3920 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0010 -0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6440 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.2160 -2.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3540 -2.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5250 -3.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3330 -4.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1250 -3.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.2400 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9950 1.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7580 3.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5900 -1.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9560 2.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6270 4.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2800 2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4710 -3.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1420 -2.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5090 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8370 0.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0940 -1.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2660 -2.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5830 -5.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7430 -5.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6490 -4.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8870 -3.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1590 -0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6170 -0.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.9490 -5.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.2880 -5.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.5560 -4.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2350 -3.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.3250 -2.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2000 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6820 -5.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5930 -6.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7170 -6.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 34 1 6 0 0 0
- 1 12 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 2 1 1 0 0 0
- 2 35 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 36 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 38 1 0 0 0 0
- 3 37 1 0 0 0 0
- 3 39 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 40 1 0 0 0 0
- 5 42 1 0 0 0 0
- 5 41 1 0 0 0 0
- 5 43 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 8 2 0 0 0 0
- 7 9 1 0 0 0 0
- 7 44 1 0 0 0 0
- 9 45 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 46 1 0 0 0 0
- 10 11 3 0 0 0 0
- 12 13 1 0 0 0 0
- 12 17 2 0 0 0 0
- 13 14 2 0 0 0 0
- 13 47 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 18 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 48 1 0 0 0 0
- 16 49 1 0 0 0 0
- 16 17 1 0 0 0 0
- 17 50 1 0 0 0 0
- 18 20 2 0 0 0 0
- 18 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 2 0 0 0 0
- 19 51 1 0 0 0 0
- 20 52 1 0 0 0 0
- 21 53 1 0 0 0 0
- 21 23 2 0 0 0 0
- 22 23 1 0 0 0 0
- 22 28 1 0 0 0 0
- 23 54 1 0 0 0 0
- 24 29 1 0 0 0 0
- 24 55 1 0 0 0 0
- 24 56 1 0 0 0 0
- 24 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 57 1 0 0 0 0
- 25 29 1 0 0 0 0
- 25 58 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 59 1 0 0 0 0
- 26 60 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 61 1 0 0 0 0
- 27 62 1 0 0 0 0
- 29 30 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 33 1 0 0 0 0
- 31 64 1 0 0 0 0
- 31 63 1 0 0 0 0
- 31 65 1 0 0 0 0
- 32 67 1 0 0 0 0
- 32 66 1 0 0 0 0
- 32 68 1 0 0 0 0
- 33 70 1 0 0 0 0
- 33 69 1 0 0 0 0
- 33 71 1 0 0 0 0
- M END
- > <ID>
- Rob_51
- > <Cathepsin L nM>
- 1667
- > <Cathepsin B nM>
- 379
- > <FP:MACCS>
- 41 62 66 74 75 79 82 85 86 90 92 98 100 108 110 111 112 115 116 117 118 120 121 122 125 128 129 133 135 137 138 141 142 145 147 148 149 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Gau_10
- MOE2005 2D
- 53 54 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2560 -1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7560 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7440 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2440 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -5.2440 1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9880 2.6260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5460 0.5790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9420 2.0670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2560 -1.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7560 -1.2680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -7.5000 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5120 -2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0120 -2.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7680 -3.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0770 -5.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6300 -5.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5240 -5.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0100 -4.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.4420 -6.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 0.0410 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0070 -1.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9930 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 -0.0070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5000 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2440 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7440 1.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4880 2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8610 -2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1610 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1390 2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8390 2.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9000 -1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6610 -2.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1560 -2.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9350 0.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7030 1.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5680 -3.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0570 -3.7600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1830 -5.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.6360 -7.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.4570 -6.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2970 -1.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6290 -0.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.8440 2.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7380 2.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.9440 1.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7490 0.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.4520 2.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.8830 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.5240 3.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 26 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 31 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 32 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 33 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 34 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 0 0 0 0
- 7 8 1 6 0 0 0
- 7 35 1 1 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 36 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 6 0 0 0
- 13 37 1 1 0 0 0
- 14 38 1 0 0 0 0
- 14 23 1 0 0 0 0
- 14 39 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 40 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 3 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 41 1 0 0 0 0
- 21 42 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 43 1 0 0 0 0
- 22 44 1 0 0 0 0
- 23 25 2 0 0 0 0
- 23 24 2 0 0 0 0
- 23 27 1 0 0 0 0
- 27 45 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 46 1 0 0 0 0
- 28 30 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 47 1 0 0 0 0
- 29 49 1 0 0 0 0
- 29 48 1 0 0 0 0
- 29 50 1 0 0 0 0
- 30 52 1 0 0 0 0
- 30 51 1 0 0 0 0
- 30 53 1 0 0 0 0
- M END
- > <ID>
- Gau_10
- > <Cathepsin L nM>
- 132
- > <Cathepsin B nM>
- 337
- > <FP:MACCS>
- 22 41 42 51 54 55 58 60 61 66 67 73 74 79 86 87 88 90 91 92 95 97 102 104 106 107 108 110 111 112 115 117 124 130 131 132 133 134 136 138 142 146 147 148 149 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Bar_3b
- MOE2005 2D
- 70 72 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2970 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2940 2.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 0.0060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -3.8950 0.7590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1960 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2000 -1.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4940 0.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 0.0180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -9.0920 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0880 2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3920 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3890 1.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7980 -1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.7260 -4.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4730 -2.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4670 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0980 -2.2300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2580 -3.7210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -11.3400 -5.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.0740 -7.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.5660 -8.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.4450 -6.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.8320 -5.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4600 -6.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.1790 -9.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.7920 -10.8740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -11.8100 -10.1190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -14.5480 -8.8920 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3010 0.7470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 -0.0060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8450 -1.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3510 1.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8950 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4900 -2.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1890 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8920 -2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4940 -0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 -0.0120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6010 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7730 -0.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7690 -0.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 1.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8930 1.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 1.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8880 2.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0860 3.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2880 2.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.9900 1.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4330 -0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7950 -1.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7870 2.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4270 2.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.9910 0.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6150 -1.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.3900 -2.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.6670 -2.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.7140 -0.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3710 -8.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.6380 -7.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5350 -4.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2670 -6.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3030 1.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5280 -2.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1870 -4.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8520 -2.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5340 -0.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8010 -1.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6040 -2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4010 -1.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 42 1 0 0 0 0
- 1 41 1 0 0 0 0
- 1 30 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 40 1 6 0 0 0
- 4 5 1 0 0 0 0
- 4 43 1 1 0 0 0
- 5 6 1 0 0 0 0
- 5 44 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 14 1 6 0 0 0
- 9 10 1 0 0 0 0
- 9 45 1 1 0 0 0
- 10 12 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 1 0 0 0 0
- 11 47 1 0 0 0 0
- 11 46 1 0 0 0 0
- 11 48 1 0 0 0 0
- 12 50 1 0 0 0 0
- 12 49 1 0 0 0 0
- 12 51 1 0 0 0 0
- 13 53 1 0 0 0 0
- 13 52 1 0 0 0 0
- 13 54 1 0 0 0 0
- 14 55 1 0 0 0 0
- 14 18 1 0 0 0 0
- 14 56 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 20 1 0 0 0 0
- 15 19 2 0 0 0 0
- 16 17 2 0 0 0 0
- 16 57 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 58 1 0 0 0 0
- 18 19 1 0 0 0 0
- 20 24 2 0 0 0 0
- 20 25 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 59 1 0 0 0 0
- 21 25 2 0 0 0 0
- 22 23 2 0 0 0 0
- 22 26 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 60 1 0 0 0 0
- 24 61 1 0 0 0 0
- 25 62 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 29 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 63 1 0 0 0 0
- 31 33 2 0 0 0 0
- 31 32 2 0 0 0 0
- 31 34 1 0 0 0 0
- 34 37 2 0 0 0 0
- 34 39 1 0 0 0 0
- 35 36 2 0 0 0 0
- 35 38 1 0 0 0 0
- 35 64 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 65 1 0 0 0 0
- 37 66 1 0 0 0 0
- 38 67 1 0 0 0 0
- 38 39 2 0 0 0 0
- 40 69 1 0 0 0 0
- 40 68 1 0 0 0 0
- 40 70 1 0 0 0 0
- M END
- > <ID>
- Bar_3b
- > <Cathepsin L nM>
- 250
- > <Cathepsin B nM>
- 310
- > <FP:MACCS>
- 23 32 33 42 47 51 52 53 55 58 59 60 61 62 64 65 66 67 69 73 74 75 79 80 81 82 83 88 90 91 94 95 96 97 98 100 102 106 107 110 111 112 116 117 120 121 122 123 124 125 126 130 131 132 134 136 137 138 140 141 142 145 146 148 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Gau_11
- MOE2005 2D
- 51 53 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2550 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7550 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7450 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2450 1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 0.0180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -5.2550 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9590 -2.0340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5510 -0.5230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0100 -2.5750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2450 1.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7450 1.3250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -7.5000 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4900 2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9900 2.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7350 3.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0290 5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5790 5.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4800 5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9680 5.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.3880 6.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 0.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9940 1.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0060 -1.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5000 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2550 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2610 -2.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.5570 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2000 -0.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8590 -2.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1590 -2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1410 2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8410 2.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9000 1.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6410 2.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1450 2.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9370 -0.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7130 -1.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5350 3.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0250 3.8370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1380 5.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5740 7.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.3980 7.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.2870 1.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6260 0.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.1040 -0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.0800 -2.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6760 -3.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.3250 -1.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.3320 -2.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 30 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 31 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 32 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 33 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 34 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 1 0 0 0
- 7 8 1 0 0 0 0
- 7 35 1 6 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 36 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 1 0 0 0
- 13 37 1 6 0 0 0
- 14 38 1 0 0 0 0
- 14 23 1 0 0 0 0
- 14 39 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 40 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 3 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 41 1 0 0 0 0
- 21 42 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 43 1 0 0 0 0
- 22 44 1 0 0 0 0
- 23 25 2 0 0 0 0
- 23 24 2 0 0 0 0
- 23 26 1 0 0 0 0
- 26 45 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 46 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 47 1 0 0 0 0
- 28 48 1 0 0 0 0
- 28 49 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 50 1 0 0 0 0
- 29 51 1 0 0 0 0
- M END
- > <ID>
- Gau_11
- > <Cathepsin L nM>
- 68
- > <Cathepsin B nM>
- 287
- > <FP:MACCS>
- 22 41 42 51 54 55 58 60 61 66 67 73 79 86 88 90 91 92 95 97 102 104 106 107 110 111 112 117 118 124 128 129 130 131 132 133 134 136 138 142 146 147 148 151 153 154 155 156 158 159 161 162 163 164 165
- $$$$
- Gau_02
- MOE2005 2D
- 44 45 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2450 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7450 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7550 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2550 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -5.2450 -1.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9890 -2.6230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9420 -2.0650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5470 -0.5760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2550 1.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7550 1.2710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -7.5000 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5110 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0110 2.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7660 3.8690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0740 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6270 5.9540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5210 5.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0080 4.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.4390 6.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5000 -0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 -0.0370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0060 1.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9940 -1.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0060 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8400 -2.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1400 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1600 2.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8600 2.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9000 1.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6600 2.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1550 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9350 -0.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7040 -1.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5660 3.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0550 3.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1800 5.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.6320 7.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.4540 6.9920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5050 1.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.7000 -0.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4950 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 27 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 28 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 29 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 30 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 31 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 1 0 0 0
- 7 8 1 0 0 0 0
- 7 32 1 6 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 33 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 1 0 0 0
- 13 34 1 6 0 0 0
- 14 35 1 0 0 0 0
- 14 24 1 0 0 0 0
- 14 36 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 37 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 3 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 38 1 0 0 0 0
- 21 39 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 40 1 0 0 0 0
- 22 41 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 43 1 0 0 0 0
- 23 42 1 0 0 0 0
- 23 44 1 0 0 0 0
- 24 25 2 0 0 0 0
- 24 26 2 0 0 0 0
- M END
- > <ID>
- Gau_02
- > <Cathepsin L nM>
- 427
- > <Cathepsin B nM>
- 282
- > <FP:MACCS>
- 22 41 42 46 51 54 55 58 60 61 66 67 73 79 86 87 88 90 92 93 95 97 102 104 106 107 110 111 112 115 117 124 130 131 132 133 134 136 142 146 147 148 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Men_22
- MOE2005 2D
- 61 61 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7550 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 -0.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2550 1.2900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -2.8550 0.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5100 2.5920 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -3.1820 3.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5210 5.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4790 4.5940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9250 6.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5630 5.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0960 -1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7450 1.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7550 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0000 -0.0240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -6.7550 1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2550 1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0100 2.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5100 2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5150 3.7550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.7100 2.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5060 1.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8840 2.9760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2240 3.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.0420 0.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.3810 0.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.6290 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9680 2.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.4000 -1.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8960 -1.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5100 2.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7450 -1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9890 -2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7340 -3.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0730 -1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0670 -3.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1300 -4.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0100 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9100 3.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2660 3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0060 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1890 2.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0150 3.7980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.1880 4.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2450 -1.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2550 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8510 -0.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0100 -2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5100 -2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2660 -3.8760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6700 -4.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4660 -3.8710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2970 -1.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6360 -2.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2660 -3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8700 -4.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7660 -3.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1700 -4.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0100 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1890 -2.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 13 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 47 1 0 0 0 0
- 2 60 2 0 0 0 0
- 3 4 1 0 0 0 0
- 3 12 1 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 14 1 0 0 0 0
- 6 40 1 0 0 0 0
- 6 39 1 0 0 0 0
- 6 41 1 0 0 0 0
- 7 41 1 0 0 0 0
- 8 41 1 0 0 0 0
- 8 11 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 32 2 0 0 0 0
- 15 16 1 0 0 0 0
- 15 31 1 0 0 0 0
- 16 30 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 33 1 0 0 0 0
- 17 28 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 29 1 0 0 0 0
- 18 26 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 27 1 0 0 0 0
- 19 24 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 25 1 0 0 0 0
- 20 22 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 23 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 46 2 0 0 0 0
- 34 36 1 0 0 0 0
- 34 35 1 0 0 0 0
- 34 37 1 0 0 0 0
- 35 38 1 0 0 0 0
- 39 43 1 0 0 0 0
- 39 42 1 0 0 0 0
- 39 44 1 0 0 0 0
- 41 45 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 49 2 0 0 0 0
- 49 50 1 0 0 0 0
- 49 56 1 0 0 0 0
- 50 54 1 0 0 0 0
- 50 51 1 0 0 0 0
- 50 55 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 53 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 58 2 0 0 0 0
- 58 59 1 0 0 0 0
- 58 60 1 0 0 0 0
- 60 61 1 0 0 0 0
- M END
- > <ID>
- Men_22
- > <Cathepsin L nM>
- 81
- > <Cathepsin B nM>
- 270
- > <FP:MACCS>
- 53 54 72 79 82 84 90 91 92 95 97 100 104 109 110 111 114 115 116 117 128 129 131 132 136 138 139 140 141 142 146 147 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Oue34c
- MOE2005 2D
- 50 52 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2920 -0.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5130 -1.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0560 -1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.6080 1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2920 0.7610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8900 -0.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1960 -0.0450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -4.1570 0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8780 -2.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2090 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0250 1.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.8080 2.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5140 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7760 3.4990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- -7.2760 3.4860 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8070 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2270 2.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9870 1.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9780 0.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.1950 -1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4880 -0.8060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -7.5280 -1.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4760 -2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7680 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0740 -2.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7550 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7890 -5.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4500 -5.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4390 -6.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1570 -4.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1130 -5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1700 -3.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6530 -2.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3660 -3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3560 -4.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6720 -2.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7060 -2.9600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6840 -0.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.9900 -0.1120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -14.2820 -0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.8910 0.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -15.3160 -1.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.6740 -1.9070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.3920 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4020 1.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0860 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.5700 -0.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 7 3 0 0 0 0
- 1 2 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 2 0 0 0 0
- 9 12 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 24 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 15 1 0 0 0 0
- 15 17 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 18 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 21 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 26 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 35 2 0 0 0 0
- 27 28 1 0 0 0 0
- 27 29 2 0 0 0 0
- 28 37 1 0 0 0 0
- 28 49 2 0 0 0 0
- 29 30 1 0 0 0 0
- 29 31 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 33 2 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 35 36 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 2 0 0 0 0
- 39 40 1 0 0 0 0
- 39 41 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 47 2 0 0 0 0
- 42 43 1 0 0 0 0
- 43 45 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 46 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 49 1 0 0 0 0
- 49 50 1 0 0 0 0
- M END
- > <ID>
- Oue34c
- > <Cathepsin L nM>
- 9860
- > <Cathepsin B nM>
- 261
- > <FP:MACCS>
- 41 59 62 64 79 81 82 87 88 90 91 92 93 100 103 107 110 111 112 117 125 128 129 134 142 144 145 147 150 151 153 154 155 156 158 160 161 162 163 164 165
- $$$$
- Hir13k
- MOE2005 2D
- 66 69 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0940 1.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2570 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4570 -1.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5140 -2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2710 -3.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7710 -3.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2710 -3.8680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7790 -5.3770 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7630 -2.3770 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0140 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5800 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7430 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9430 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7570 1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2570 1.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0140 2.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5540 0.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0140 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.7190 3.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3030 2.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5390 3.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.7270 4.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5440 4.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3230 5.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0300 5.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2640 6.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8070 6.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3250 4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.7420 5.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5060 4.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3170 3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.7220 2.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5000 3.5260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7570 1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2570 1.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0000 -0.0330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -5.2430 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.9860 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2290 -3.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2650 -4.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6230 -4.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1930 -3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9090 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9010 -3.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3280 -0.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3190 -2.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6000 -1.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8630 2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5000 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2570 1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2430 -1.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.6540 2.6280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -8.7740 3.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -10.0690 2.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7500 1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4430 3.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.7380 2.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -13.8580 3.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.0300 3.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.2560 5.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.8610 6.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.7630 4.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.9650 5.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 16 1 0 0 0 0
- 1 14 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 12 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 20 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 18 33 1 0 0 0 0
- 18 21 1 0 0 0 0
- 18 36 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 24 27 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 27 30 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 30 33 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 51 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 50 1 0 0 0 0
- 38 49 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 52 1 0 0 0 0
- 39 47 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 48 1 0 0 0 0
- 40 45 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 46 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 54 2 0 0 0 0
- 53 55 2 0 0 0 0
- 53 58 1 0 0 0 0
- 55 56 1 0 0 0 0
- 56 57 2 0 0 0 0
- 57 59 1 0 0 0 0
- 57 58 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 65 2 0 0 0 0
- 60 61 1 0 0 0 0
- 61 62 1 0 0 0 0
- 61 63 2 0 0 0 0
- 63 64 1 0 0 0 0
- 63 65 1 0 0 0 0
- 65 66 1 0 0 0 0
- M END
- > <ID>
- Hir13k
- > <Cathepsin L nM>
- 1000
- > <Cathepsin B nM>
- 220
- > <FP:MACCS>
- 42 52 54 57 62 65 66 72 79 80 83 90 91 92 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 124 125 126 128 129 131 133 134 136 137 140 142 143 145 146 147 151 152 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Gau_05
- MOE2005 2D
- 54 56 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2420 -1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7420 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7580 1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2580 1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -5.2580 1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9630 2.0260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0150 2.5630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5520 0.5110 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2420 -1.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7420 -1.3380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -7.5000 -0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4850 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9850 -2.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7270 -3.9360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0180 -5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5670 -5.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4700 -5.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9580 -5.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.3760 -6.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5000 -0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 -0.0520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9910 -1.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0090 1.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2420 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7420 1.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7580 -1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2580 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0350 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8360 -2.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1360 -2.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1640 2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8640 2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9000 -1.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.6360 -2.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1420 -2.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9370 0.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7150 1.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5270 -3.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0170 -3.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1280 -5.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5600 -7.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.3840 -7.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5070 1.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.7000 -0.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4930 -1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6360 2.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3360 2.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3640 -2.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6640 -2.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 27 1 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 6 1 0 0 0 0
- 2 34 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 35 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 36 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 37 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 12 1 0 0 0 0
- 7 8 1 6 0 0 0
- 7 38 1 1 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 39 1 0 0 0 0
- 13 15 1 0 0 0 0
- 13 14 1 6 0 0 0
- 13 40 1 1 0 0 0
- 14 41 1 0 0 0 0
- 14 24 1 0 0 0 0
- 14 42 1 0 0 0 0
- 15 16 2 0 0 0 0
- 15 17 1 0 0 0 0
- 17 20 1 0 0 0 0
- 17 43 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 3 0 0 0 0
- 20 21 1 0 0 0 0
- 20 22 1 0 0 0 0
- 21 44 1 0 0 0 0
- 21 45 1 0 0 0 0
- 21 22 1 0 0 0 0
- 22 46 1 0 0 0 0
- 22 47 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 49 1 0 0 0 0
- 23 48 1 0 0 0 0
- 23 50 1 0 0 0 0
- 24 25 2 0 0 0 0
- 24 26 2 0 0 0 0
- 27 28 1 0 0 0 0
- 27 32 2 0 0 0 0
- 28 29 2 0 0 0 0
- 28 51 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 52 1 0 0 0 0
- 30 31 2 0 0 0 0
- 30 33 1 0 0 0 0
- 31 53 1 0 0 0 0
- 31 32 1 0 0 0 0
- 32 54 1 0 0 0 0
- M END
- > <ID>
- Gau_05
- > <Cathepsin L nM>
- 10000
- > <Cathepsin B nM>
- 170
- > <FP:MACCS>
- 22 41 42 51 54 55 58 60 61 62 66 67 73 79 86 87 88 90 92 93 95 97 102 104 106 107 110 111 112 115 117 124 125 130 131 132 133 134 136 142 145 146 147 148 151 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Bar_3c
- MOE2005 2D
- 79 81 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7530 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0060 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2530 1.2940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2530 1.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2470 -1.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7470 -1.3140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- -7.4940 -2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7410 -3.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9940 -2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.2410 -3.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5000 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.3100 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -11.3070 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.8790 -1.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.0000 -0.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -9.8840 1.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -12.5250 1.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.5870 3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -14.9560 3.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -15.1100 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -13.8940 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -12.3720 3.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -16.1720 4.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -17.0510 3.0250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -17.3870 5.1200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -15.2930 5.4560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2530 -1.2940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.5500 -0.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9560 -2.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0060 -2.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5120 -5.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2590 -3.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5060 -2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0120 -5.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2590 -3.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0060 2.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2590 3.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0120 5.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2640 6.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1270 -0.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2110 -1.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6530 0.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3980 -1.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1470 -2.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7790 -4.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1390 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.7030 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9970 -1.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -10.1940 -2.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.9920 -3.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2820 -3.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8390 -4.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.2010 -4.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.3730 0.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7110 1.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -12.2760 -1.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.5060 -2.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -13.4650 5.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -16.2050 1.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -14.0170 -0.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.2770 3.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0980 1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1140 -6.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4590 -3.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1040 -1.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4140 -6.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9230 1.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9270 3.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3380 3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3410 4.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9290 4.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9330 5.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2240 5.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6670 7.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3050 7.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 45 1 0 0 0 0
- 1 44 1 0 0 0 0
- 1 30 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 40 1 1 0 0 0
- 4 5 1 0 0 0 0
- 4 46 1 6 0 0 0
- 5 6 1 0 0 0 0
- 5 47 1 0 0 0 0
- 6 7 2 0 0 0 0
- 6 8 1 0 0 0 0
- 9 8 1 1 0 0 0
- 9 14 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 48 1 6 0 0 0
- 10 12 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 1 0 0 0 0
- 11 50 1 0 0 0 0
- 11 49 1 0 0 0 0
- 11 51 1 0 0 0 0
- 12 53 1 0 0 0 0
- 12 52 1 0 0 0 0
- 12 54 1 0 0 0 0
- 13 56 1 0 0 0 0
- 13 55 1 0 0 0 0
- 13 57 1 0 0 0 0
- 14 58 1 0 0 0 0
- 14 18 1 0 0 0 0
- 14 59 1 0 0 0 0
- 15 16 1 0 0 0 0
- 15 20 1 0 0 0 0
- 15 19 2 0 0 0 0
- 16 17 2 0 0 0 0
- 16 60 1 0 0 0 0
- 17 18 1 0 0 0 0
- 17 61 1 0 0 0 0
- 18 19 1 0 0 0 0
- 20 24 2 0 0 0 0
- 20 25 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 62 1 0 0 0 0
- 21 25 2 0 0 0 0
- 22 23 2 0 0 0 0
- 22 26 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 63 1 0 0 0 0
- 24 64 1 0 0 0 0
- 25 65 1 0 0 0 0
- 26 28 1 0 0 0 0
- 26 27 1 0 0 0 0
- 26 29 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 66 1 0 0 0 0
- 31 33 2 0 0 0 0
- 31 32 2 0 0 0 0
- 31 34 1 0 0 0 0
- 34 37 2 0 0 0 0
- 34 39 1 0 0 0 0
- 35 36 2 0 0 0 0
- 35 38 1 0 0 0 0
- 35 67 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 68 1 0 0 0 0
- 37 69 1 0 0 0 0
- 38 70 1 0 0 0 0
- 38 39 2 0 0 0 0
- 40 71 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 72 1 0 0 0 0
- 41 73 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 74 1 0 0 0 0
- 42 75 1 0 0 0 0
- 42 43 1 0 0 0 0
- 42 76 1 0 0 0 0
- 43 78 1 0 0 0 0
- 43 77 1 0 0 0 0
- 43 79 1 0 0 0 0
- M END
- > <ID>
- Bar_3c
- > <Cathepsin L nM>
- 250
- > <Cathepsin B nM>
- 170
- > <FP:MACCS>
- 23 32 33 42 47 51 52 53 55 58 59 60 61 62 64 65 66 67 69 73 74 75 79 80 81 82 83 88 90 91 94 95 96 97 98 100 102 104 106 107 110 111 112 114 115 116 117 120 121 122 123 124 125 126 128 129 130 131 132 134 136 137 138 140 141 142 145 146 147 148 149 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Ald_24
- MOE2005 2D
- 56 57 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -1.3000 0.7490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3000 1.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0010 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -1.2980 -2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5030 -1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4790 -2.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2970 -3.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4970 -3.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2960 -4.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0970 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0010 -2.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3000 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7010 -3.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3400 -2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9000 -1.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2980 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 0.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5990 -1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8970 0.7530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 4.9360 1.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1970 -1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9970 -1.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1980 -2.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3970 -1.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2350 -0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4950 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0950 -0.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5340 1.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8940 1.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2980 2.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8960 2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8560 2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1940 3.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3490 1.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8470 -1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8970 -0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8960 -2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8560 -2.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1940 -3.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1930 -4.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4940 -2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5320 -2.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4950 -0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1960 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8330 -0.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7950 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8350 2.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4970 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4980 3.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1970 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1580 2.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 18 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 37 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 14 1 0 0 0 0
- 6 8 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 9 1 0 0 0 0
- 9 11 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 12 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 33 2 0 0 0 0
- 19 20 1 0 0 0 0
- 19 21 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 34 1 0 0 0 0
- 23 28 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 29 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 27 1 0 0 0 0
- 29 31 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 32 1 0 0 0 0
- 34 35 1 0 0 0 0
- 34 36 2 0 0 0 0
- 37 39 2 0 0 0 0
- 37 38 2 0 0 0 0
- 37 40 1 0 0 0 0
- 40 41 2 0 0 0 0
- 40 48 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 43 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 45 2 0 0 0 0
- 45 46 1 0 0 0 0
- 45 47 1 0 0 0 0
- 47 49 2 0 0 0 0
- 47 48 1 0 0 0 0
- 48 55 2 0 0 0 0
- 49 50 1 0 0 0 0
- 49 51 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 53 2 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 1 0 0 0 0
- 55 56 1 0 0 0 0
- M END
- > <ID>
- Ald_24
- > <Cathepsin L nM>
- 0.74
- > <Cathepsin B nM>
- 120
- > <FP:MACCS>
- 32 33 51 54 55 58 59 60 61 64 67 69 73 74 79 81 88 90 91 92 94 95 102 105 106 110 112 114 115 117 124 125 130 131 136 140 141 142 145 146 148 149 151 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Ald_23
- MOE2005 2D
- 59 60 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -1.2940 -0.7590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2850 -1.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0100 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 1.2830 2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7020 1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4640 2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2730 3.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4730 3.7670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2650 4.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0730 3.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0100 2.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3150 2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7220 3.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3580 2.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.6110 1.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3040 -0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3150 -2.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2800 -2.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6190 -2.9820 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 1.5800 -3.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9130 -2.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2170 -2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2270 -4.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.0270 -4.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2360 -5.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4270 -4.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2560 -3.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5110 -2.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1180 -3.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5460 -1.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9040 -1.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1350 -1.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6780 -1.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 0.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6290 -4.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6730 -5.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3360 -5.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0180 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8570 1.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.3390 -1.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9020 0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.9130 2.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8780 2.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2170 2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2250 4.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5110 2.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.5540 2.7980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.5000 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1960 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7940 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8370 0.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -7.7840 -1.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8190 -2.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4790 -2.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4710 -3.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1860 -1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1420 -2.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 18 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 40 1 0 0 0 0
- 5 13 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 14 1 0 0 0 0
- 6 8 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 9 1 0 0 0 0
- 9 11 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 12 1 0 0 0 0
- 14 16 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 17 1 0 0 0 0
- 18 19 1 0 0 0 0
- 18 36 2 0 0 0 0
- 19 20 1 0 0 0 0
- 19 21 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 37 1 0 0 0 0
- 23 34 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 35 1 0 0 0 0
- 24 29 1 0 0 0 0
- 24 25 1 0 0 0 0
- 24 30 1 0 0 0 0
- 25 27 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 28 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 30 33 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 39 2 0 0 0 0
- 40 42 2 0 0 0 0
- 40 41 2 0 0 0 0
- 40 43 1 0 0 0 0
- 43 44 2 0 0 0 0
- 43 51 1 0 0 0 0
- 44 45 1 0 0 0 0
- 44 46 1 0 0 0 0
- 46 47 1 0 0 0 0
- 46 48 2 0 0 0 0
- 48 49 1 0 0 0 0
- 48 50 1 0 0 0 0
- 50 52 2 0 0 0 0
- 50 51 1 0 0 0 0
- 51 58 2 0 0 0 0
- 52 53 1 0 0 0 0
- 52 54 1 0 0 0 0
- 54 55 1 0 0 0 0
- 54 56 2 0 0 0 0
- 56 57 1 0 0 0 0
- 56 58 1 0 0 0 0
- 58 59 1 0 0 0 0
- M END
- > <ID>
- Ald_23
- > <Cathepsin L nM>
- 0.95
- > <Cathepsin B nM>
- 100
- > <FP:MACCS>
- 32 33 51 54 55 58 59 60 61 64 67 69 73 74 79 81 88 90 91 92 94 95 102 104 105 106 110 111 112 114 115 117 124 125 130 131 136 140 141 142 145 146 148 149 151 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Hir13h
- MOE2005 2D
- 65 67 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0960 1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2560 -1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4560 -1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5110 -2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2670 -3.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7670 -3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2670 -3.8750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7600 -2.3810 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7730 -5.3810 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0110 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5840 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7440 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9440 -1.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7560 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2560 1.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0110 2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5530 0.7680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0110 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3130 3.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7190 2.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4960 3.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3200 4.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5010 4.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7350 5.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0240 5.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7990 6.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2570 6.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7220 4.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3160 5.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5390 4.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7150 3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3000 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5340 3.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7560 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2560 1.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 5.2440 -1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9890 -2.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2330 -3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1970 -3.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6290 -4.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2700 -4.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9110 -1.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9050 -3.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3280 -0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3220 -2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6000 -1.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8600 2.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 -0.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2560 1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2440 -1.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6510 2.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7700 3.6360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0660 2.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4390 3.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7240 2.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.6360 3.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6020 4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7950 4.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7330 6.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4090 5.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7480 1.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 16 1 0 0 0 0
- 1 14 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 12 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 20 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 18 33 1 0 0 0 0
- 18 21 1 0 0 0 0
- 18 36 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 24 27 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 27 30 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 30 33 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 51 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 50 1 0 0 0 0
- 38 49 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 52 1 0 0 0 0
- 39 47 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 48 1 0 0 0 0
- 40 45 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 46 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 54 2 0 0 0 0
- 53 55 2 0 0 0 0
- 53 65 1 0 0 0 0
- 55 56 1 0 0 0 0
- 56 57 2 0 0 0 0
- 57 58 1 0 0 0 0
- 57 65 1 0 0 0 0
- 58 60 1 0 0 0 0
- 58 59 1 0 0 0 0
- 58 61 1 0 0 0 0
- 61 63 1 0 0 0 0
- 61 62 1 0 0 0 0
- 61 64 1 0 0 0 0
- M END
- > <ID>
- Hir13h
- > <Cathepsin L nM>
- 300
- > <Cathepsin B nM>
- 98
- > <FP:MACCS>
- 42 52 54 57 65 66 72 79 80 83 90 91 92 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 124 125 126 128 129 131 132 133 134 136 137 140 142 143 145 146 147 149 151 152 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Hir13i
- MOE2005 2D
- 63 65 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5000 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0960 1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2560 -1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -3.4560 -1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.5110 -2.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2670 -3.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7670 -3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2670 -3.8750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7600 -2.3810 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7730 -5.3810 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0110 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5840 -3.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7440 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9440 -1.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.7560 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2560 1.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0110 2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5530 0.7680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0110 2.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3130 3.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7190 2.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4960 3.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3200 4.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5010 4.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7350 5.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0240 5.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7990 6.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2570 6.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7220 4.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3160 5.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5390 4.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7150 3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3000 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5340 3.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7560 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2560 1.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 -0.0260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 5.2440 -1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9890 -2.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2330 -3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1970 -3.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6290 -4.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2700 -4.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9110 -1.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9050 -3.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3280 -0.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3220 -2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.6000 -1.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8600 2.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0000 -0.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.5000 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2560 1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2440 -1.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6510 2.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.7700 3.6360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0660 2.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4390 3.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6020 4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7950 4.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7330 6.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4090 5.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.7480 1.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 16 1 0 0 0 0
- 1 14 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 12 2 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 8 11 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 20 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 19 1 0 0 0 0
- 18 33 1 0 0 0 0
- 18 21 1 0 0 0 0
- 18 36 1 0 0 0 0
- 21 23 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 24 1 0 0 0 0
- 24 27 1 0 0 0 0
- 24 26 1 0 0 0 0
- 24 25 1 0 0 0 0
- 27 30 1 0 0 0 0
- 27 29 1 0 0 0 0
- 27 28 1 0 0 0 0
- 30 33 1 0 0 0 0
- 30 32 1 0 0 0 0
- 30 31 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 35 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 51 2 0 0 0 0
- 37 38 1 0 0 0 0
- 37 50 1 0 0 0 0
- 38 49 1 0 0 0 0
- 38 39 1 0 0 0 0
- 38 52 1 0 0 0 0
- 39 47 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 48 1 0 0 0 0
- 40 45 1 0 0 0 0
- 40 41 1 0 0 0 0
- 40 46 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 52 53 1 0 0 0 0
- 52 54 2 0 0 0 0
- 53 55 2 0 0 0 0
- 53 63 1 0 0 0 0
- 55 56 1 0 0 0 0
- 56 57 2 0 0 0 0
- 57 58 1 0 0 0 0
- 57 63 1 0 0 0 0
- 58 59 1 0 0 0 0
- 59 61 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 62 1 0 0 0 0
- M END
- > <ID>
- Hir13i
- > <Cathepsin L nM>
- 160
- > <Cathepsin B nM>
- 93
- > <FP:MACCS>
- 23 42 52 54 57 65 66 72 79 80 83 90 91 92 93 94 95 96 97 104 106 107 110 111 112 113 114 115 117 118 120 121 123 124 125 126 127 128 129 131 133 134 136 137 140 142 143 145 146 147 149 151 152 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Lyn_04
- MOE2005 2D
- 64 65 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2000 -0.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7410 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0170 2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9310 1.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9420 3.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7240 3.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2410 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8340 2.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2000 0.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2590 -1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8660 -2.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7590 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.1660 -2.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0340 5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5340 5.1860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0520 7.7940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- -0.6900 9.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.4410 9.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.8900 10.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1900 9.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6520 8.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7070 6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9070 6.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5520 7.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2930 6.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9310 10.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3240 11.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4310 10.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0240 11.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1900 9.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.3900 9.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4480 7.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0550 6.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9480 7.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3550 6.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8100 9.0680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 4.5520 7.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4210 7.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0520 7.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8510 8.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1820 8.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7930 6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6630 6.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9940 5.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2930 6.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9000 7.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7520 6.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2100 10.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3100 9.0780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7170 10.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5690 10.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0690 10.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0340 5.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2760 3.8420 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 7.0760 3.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8690 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5340 5.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1270 4.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1410 6.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8280 11.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6280 11.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5860 12.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 14 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 8 2 0 0 0 0
- 4 6 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 7 1 0 0 0 0
- 7 16 1 0 0 0 0
- 8 10 1 0 0 0 0
- 8 9 1 0 0 0 0
- 10 12 2 0 0 0 0
- 10 11 1 0 0 0 0
- 12 14 1 0 0 0 0
- 12 13 1 0 0 0 0
- 14 15 1 0 0 0 0
- 16 17 2 0 0 0 0
- 16 24 1 0 0 0 0
- 18 24 1 0 0 0 0
- 18 26 1 0 0 0 0
- 18 23 1 0 0 0 0
- 18 19 1 0 0 0 0
- 19 21 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 22 1 0 0 0 0
- 22 28 1 0 0 0 0
- 22 36 2 0 0 0 0
- 24 25 1 0 0 0 0
- 26 27 2 0 0 0 0
- 26 51 1 0 0 0 0
- 28 29 1 0 0 0 0
- 28 30 2 0 0 0 0
- 30 31 1 0 0 0 0
- 30 32 1 0 0 0 0
- 32 33 1 0 0 0 0
- 32 34 2 0 0 0 0
- 34 35 1 0 0 0 0
- 34 36 1 0 0 0 0
- 36 37 1 0 0 0 0
- 38 51 1 0 0 0 0
- 38 53 1 0 0 0 0
- 38 50 1 0 0 0 0
- 38 39 1 0 0 0 0
- 39 41 1 0 0 0 0
- 39 40 1 0 0 0 0
- 39 49 1 0 0 0 0
- 41 43 1 0 0 0 0
- 41 42 1 0 0 0 0
- 41 44 1 0 0 0 0
- 44 46 1 0 0 0 0
- 44 45 1 0 0 0 0
- 44 47 1 0 0 0 0
- 47 48 1 0 0 0 0
- 47 55 1 0 0 0 0
- 51 52 1 0 0 0 0
- 53 54 2 0 0 0 0
- 53 62 1 0 0 0 0
- 55 56 2 0 0 0 0
- 55 59 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 58 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 61 1 0 0 0 0
- 62 63 1 0 0 0 0
- 62 64 2 0 0 0 0
- M CHG 1 56 1
- M END
- > <ID>
- Lyn_04
- > <Cathepsin L nM>
- 90
- > <Cathepsin B nM>
- 40
- > <FP:MACCS>
- 23 25 43 49 54 72 77 78 79 82 84 90 91 92 95 97 100 104 106 109 110 111 117 119 123 125 126 131 136 138 140 142 145 146 147 151 152 153 154 155 156 157 158 159 161 162 163 164 165
- $$$$
- Veb_02
- MOE2005 2D
- 70 73 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6320 1.3600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 1.5070 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6660 2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4570 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9520 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6440 0.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3270 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7570 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5790 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9200 -0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0090 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4160 -2.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9850 -0.1090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3140 -1.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6570 1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1320 1.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8620 2.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.0930 3.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3620 2.7150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -5.0930 4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.3240 5.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0540 6.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8240 5.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1310 1.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6310 1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.3620 2.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4000 0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8940 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8100 -1.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9400 -2.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2280 -1.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5380 -2.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.5600 -3.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2720 -4.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.9620 -3.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0400 2.7020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -0.8780 3.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2320 0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4560 3.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0020 4.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2030 3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8320 1.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9210 -1.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3840 -1.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8280 -4.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5080 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9220 0.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0820 -2.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7470 0.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.5620 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0230 3.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.0010 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.7240 6.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.0060 7.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.6390 7.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1020 6.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8420 4.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2240 5.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.8060 6.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5470 0.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.6840 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.5680 -1.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.6080 -4.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.2900 -5.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.9320 -4.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3500 3.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0720 4.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2440 4.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8270 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 6 2 0 0 0 0
- 1 5 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 17 1 1 0 0 0
- 2 39 1 6 0 0 0
- 2 37 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 40 1 0 0 0 0
- 3 37 1 0 0 0 0
- 3 41 1 0 0 0 0
- 4 7 1 0 0 0 0
- 4 42 1 0 0 0 0
- 4 43 1 0 0 0 0
- 5 44 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 45 1 0 0 0 0
- 7 14 1 0 0 0 0
- 8 14 1 0 0 0 0
- 8 13 1 0 0 0 0
- 8 10 2 0 0 0 0
- 9 13 2 0 0 0 0
- 9 46 1 0 0 0 0
- 9 12 1 0 0 0 0
- 10 47 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 2 0 0 0 0
- 11 48 1 0 0 0 0
- 12 49 1 0 0 0 0
- 14 15 2 0 0 0 0
- 14 16 2 0 0 0 0
- 17 18 1 0 0 0 0
- 17 50 1 0 0 0 0
- 18 19 2 0 0 0 0
- 18 20 1 0 0 0 0
- 20 25 1 0 0 0 0
- 20 21 1 1 0 0 0
- 20 51 1 6 0 0 0
- 21 52 1 0 0 0 0
- 21 22 1 0 0 0 0
- 21 53 1 0 0 0 0
- 22 24 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 54 1 0 0 0 0
- 23 56 1 0 0 0 0
- 23 55 1 0 0 0 0
- 23 57 1 0 0 0 0
- 24 59 1 0 0 0 0
- 24 58 1 0 0 0 0
- 24 60 1 0 0 0 0
- 25 26 1 0 0 0 0
- 25 61 1 0 0 0 0
- 26 27 2 0 0 0 0
- 26 28 1 0 0 0 0
- 28 29 2 0 0 0 0
- 28 30 1 0 0 0 0
- 29 32 1 0 0 0 0
- 29 62 1 0 0 0 0
- 30 31 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 36 2 0 0 0 0
- 32 33 2 0 0 0 0
- 33 63 1 0 0 0 0
- 33 34 1 0 0 0 0
- 34 35 2 0 0 0 0
- 34 64 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 65 1 0 0 0 0
- 36 66 1 0 0 0 0
- 37 38 1 1 0 0 0
- 37 67 1 6 0 0 0
- 38 69 1 0 0 0 0
- 38 68 1 0 0 0 0
- 38 70 1 0 0 0 0
- M END
- > <ID>
- Veb_02
- > <Cathepsin L nM>
- 0.04
- > <Cathepsin B nM>
- 32
- > <FP:MACCS>
- 19 32 33 47 51 54 55 57 58 59 60 61 64 65 67 72 73 74 75 79 80 81 83 86 88 90 91 92 94 95 96 98 100 102 104 105 106 108 110 111 112 115 116 117 120 121 122 124 125 128 129 130 131 132 133 136 137 138 140 141 142 143 145 146 147 148 149 150 151 152 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- Veb_10
- MOE2005 2D
- 70 73 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6650 1.3440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 1.4660 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9230 -1.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6290 0.6280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.3440 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8280 -2.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5760 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9330 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0590 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4700 -2.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9870 -0.0110 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6250 1.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3490 -1.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1650 1.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9280 2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1910 3.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4280 2.6060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
- -5.1910 3.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.4540 5.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2170 6.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9540 5.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.1650 1.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -6.6650 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4280 2.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.4020 -0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -8.8920 -0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.7780 -1.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8830 -2.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1890 -1.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4810 -2.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -10.4660 -3.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1590 -4.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -7.8680 -3.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0270 2.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4320 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6140 2.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
- 3.9590 2.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2650 0.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9560 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4110 -1.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9290 -3.9770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4750 1.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9180 0.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1450 -2.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.7550 0.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.6280 2.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1020 3.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.1180 4.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.8540 6.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.1840 7.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8270 7.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2500 5.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9420 4.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.7540 5.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.9660 6.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5550 0.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.7040 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.5260 -1.8370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -11.4990 -4.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -9.1470 -5.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.8220 -4.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1990 2.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.0390 3.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9000 4.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3620 3.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6140 3.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2250 2.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.0360 3.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4280 3.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 4 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 15 1 1 0 0 0
- 2 39 1 6 0 0 0
- 2 35 1 0 0 0 0
- 3 40 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 41 1 0 0 0 0
- 5 12 1 0 0 0 0
- 5 37 1 0 0 0 0
- 6 12 1 0 0 0 0
- 6 11 1 0 0 0 0
- 6 8 2 0 0 0 0
- 7 11 2 0 0 0 0
- 7 42 1 0 0 0 0
- 7 10 1 0 0 0 0
- 8 43 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 44 1 0 0 0 0
- 10 45 1 0 0 0 0
- 12 13 2 0 0 0 0
- 12 14 2 0 0 0 0
- 15 16 1 0 0 0 0
- 15 46 1 0 0 0 0
- 16 17 2 0 0 0 0
- 16 18 1 0 0 0 0
- 18 23 1 0 0 0 0
- 18 19 1 1 0 0 0
- 18 47 1 6 0 0 0
- 19 48 1 0 0 0 0
- 19 20 1 0 0 0 0
- 19 49 1 0 0 0 0
- 20 22 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 50 1 0 0 0 0
- 21 52 1 0 0 0 0
- 21 51 1 0 0 0 0
- 21 53 1 0 0 0 0
- 22 55 1 0 0 0 0
- 22 54 1 0 0 0 0
- 22 56 1 0 0 0 0
- 23 24 1 0 0 0 0
- 23 57 1 0 0 0 0
- 24 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 26 27 2 0 0 0 0
- 26 28 1 0 0 0 0
- 27 30 1 0 0 0 0
- 27 58 1 0 0 0 0
- 28 29 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 34 2 0 0 0 0
- 30 31 2 0 0 0 0
- 31 59 1 0 0 0 0
- 31 32 1 0 0 0 0
- 32 33 2 0 0 0 0
- 32 60 1 0 0 0 0
- 33 34 1 0 0 0 0
- 33 61 1 0 0 0 0
- 34 62 1 0 0 0 0
- 35 36 1 0 0 0 0
- 35 63 1 0 0 0 0
- 35 64 1 0 0 0 0
- 36 37 1 0 0 0 0
- 36 65 1 0 0 0 0
- 36 66 1 0 0 0 0
- 37 38 1 1 0 0 0
- 37 67 1 6 0 0 0
- 38 69 1 0 0 0 0
- 38 68 1 0 0 0 0
- 38 70 1 0 0 0 0
- M END
- > <ID>
- Veb_10
- > <Cathepsin L nM>
- 0.068
- > <Cathepsin B nM>
- 13
- > <FP:MACCS>
- 19 32 33 47 51 54 55 57 58 59 60 61 64 65 67 72 73 74 75 79 80 81 83 88 90 92 94 95 96 98 100 102 104 105 106 110 111 112 115 116 117 120 121 122 124 125 128 129 130 131 132 133 136 137 140 141 142 143 145 146 147 148 149 150 151 152 153 154 155 156 158 159 160 161 162 163 164 165
- $$$$
- 149089
- MOE2005 2D
- 61 63 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 0.6000 1.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7530 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.3730 1.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.9650 2.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7470 -1.3010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9470 -1.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5000 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.2530 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0070 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2470 1.3050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6440 2.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2530 -1.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0070 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.4090 3.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -3.0000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3970 -1.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5070 -2.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8050 -2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.7400 -3.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9400 -3.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7470 1.3090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 3.1470 2.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5070 2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.5000 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.0970 -1.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2600 -3.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4600 -3.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0130 -5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.5840 -6.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5000 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3730 -0.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.7110 -1.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.4930 2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2530 1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -6.4530 1.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.2600 3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -4.2220 4.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -5.8630 4.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -6.2980 3.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5130 -5.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.1160 -6.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0000 0.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.2400 3.9110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7530 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6270 -1.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9650 -2.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2530 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0070 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4090 -3.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0000 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3970 1.0610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5070 -2.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5000 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0970 1.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2530 -1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2600 -3.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7530 -1.2660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5130 -5.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1160 -6.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.7600 -3.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 8 1 0 0 0 0
- 1 6 1 0 0 0 0
- 1 3 1 0 0 0 0
- 1 2 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 9 1 0 0 0 0
- 6 7 1 0 0 0 0
- 6 10 1 0 0 0 0
- 8 11 1 0 0 0 0
- 8 13 2 0 0 0 0
- 9 14 2 0 0 0 0
- 9 16 1 0 0 0 0
- 10 18 2 0 0 0 0
- 10 20 1 0 0 0 0
- 11 12 1 0 0 0 0
- 11 22 1 0 0 0 0
- 14 15 1 0 0 0 0
- 14 24 1 0 0 0 0
- 16 17 1 0 0 0 0
- 16 25 2 0 0 0 0
- 18 19 1 0 0 0 0
- 18 27 1 0 0 0 0
- 20 21 1 0 0 0 0
- 20 29 2 0 0 0 0
- 22 31 1 0 0 0 0
- 22 23 1 0 0 0 0
- 22 34 1 0 0 0 0
- 24 35 2 0 0 0 0
- 24 37 1 0 0 0 0
- 25 35 1 0 0 0 0
- 25 26 1 0 0 0 0
- 27 28 1 0 0 0 0
- 27 41 2 0 0 0 0
- 29 41 1 0 0 0 0
- 29 30 1 0 0 0 0
- 31 33 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 43 1 0 0 0 0
- 34 44 3 0 0 0 0
- 35 36 1 0 0 0 0
- 37 39 1 0 0 0 0
- 37 38 1 0 0 0 0
- 37 40 1 0 0 0 0
- 41 42 1 0 0 0 0
- 43 45 1 0 0 0 0
- 45 47 1 0 0 0 0
- 45 46 1 0 0 0 0
- 45 48 1 0 0 0 0
- 48 49 2 0 0 0 0
- 48 51 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 53 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 54 2 0 0 0 0
- 53 56 2 0 0 0 0
- 53 57 1 0 0 0 0
- 54 56 1 0 0 0 0
- 54 55 1 0 0 0 0
- 56 58 1 0 0 0 0
- 57 59 1 0 0 0 0
- 57 61 2 0 0 0 0
- 59 60 1 0 0 0 0
- M END
- > <ID>
- 149089
- > <Cathepsin L nM>
- 1400
- > <Cathepsin B nM>
- 12.2
- > <FP:MACCS>
- 41 42 54 79 86 87 90 91 92 95 97 104 107 108 109 110 111 117 123 125 126 131 133 134 135 136 138 139 140 142 144 145 146 150 151 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Gre_26
- MOE2005 2D
- 61 63 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2970 -0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2940 -1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8950 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1220 -1.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6640 -1.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 -0.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4930 -0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7200 -1.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2620 -1.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 -0.0200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 9.0910 -0.7730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1320 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.8330 0.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6020 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6430 2.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3050 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3080 3.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0040 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2930 2.2530 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3010 -0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3050 -2.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 0.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6390 -0.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7980 1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8020 2.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0870 -2.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3850 -3.0270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 10.3850 -1.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6860 -2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.9160 -1.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4590 -1.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9830 -3.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3810 -4.5270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4180 -5.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0800 -5.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7860 -3.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0760 -6.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1140 -7.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7750 -7.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7720 -8.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4780 -6.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4370 -7.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4820 -5.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.4440 -4.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7830 -4.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7840 -3.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9790 -4.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.9380 -5.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2760 -5.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2730 -6.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5770 -4.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.6140 -5.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5810 -3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8820 -2.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.4790 -3.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.9220 -1.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.2840 -1.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2840 -2.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2870 -1.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 22 1 0 0 0 0
- 1 20 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 4 16 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 11 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 12 1 0 0 0 0
- 12 15 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 26 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 28 1 0 0 0 0
- 16 18 2 0 0 0 0
- 16 17 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 1 0 0 0 0
- 20 21 1 0 0 0 0
- 22 23 2 0 0 0 0
- 22 24 1 0 0 0 0
- 24 25 1 0 0 0 0
- 26 27 3 0 0 0 0
- 28 29 1 0 0 0 0
- 28 38 2 0 0 0 0
- 29 31 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 35 1 0 0 0 0
- 31 33 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 34 1 0 0 0 0
- 34 49 1 0 0 0 0
- 34 60 2 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 1 0 0 0 0
- 37 39 1 0 0 0 0
- 37 47 2 0 0 0 0
- 39 40 1 0 0 0 0
- 39 41 2 0 0 0 0
- 41 42 1 0 0 0 0
- 41 43 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 45 2 0 0 0 0
- 45 46 1 0 0 0 0
- 45 47 1 0 0 0 0
- 47 48 1 0 0 0 0
- 49 50 1 0 0 0 0
- 49 51 2 0 0 0 0
- 51 52 1 0 0 0 0
- 51 53 1 0 0 0 0
- 53 54 1 0 0 0 0
- 53 55 2 0 0 0 0
- 55 56 1 0 0 0 0
- 55 60 1 0 0 0 0
- 56 58 1 0 0 0 0
- 56 57 1 0 0 0 0
- 56 59 1 0 0 0 0
- 60 61 1 0 0 0 0
- M END
- > <ID>
- Gre_26
- > <Cathepsin L nM>
- 1400
- > <Cathepsin B nM>
- 8.7
- > <FP:MACCS>
- 41 54 79 86 87 90 91 92 95 97 103 104 107 108 109 110 111 117 123 125 126 131 133 134 135 136 138 139 140 142 144 145 146 150 151 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$
- Gre_15
- MOE2005 2D
- 67 69 0 0 1 0 0 0 0 0999 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2970 0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2940 1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5980 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.8950 0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1210 1.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6640 1.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.1960 0.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4930 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7190 1.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2620 1.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7940 0.0210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 9.0910 0.7740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0900 1.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7550 -0.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6020 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.6430 -2.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3050 -2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3080 -3.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0040 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0340 -2.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3010 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3050 2.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -2.5980 -0.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- -3.6390 0.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7980 -1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8020 -2.9790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3920 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6890 0.7810 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
- 11.6890 -0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6850 2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8680 2.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0930 3.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3840 3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9900 0.0340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9940 -1.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2870 0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3960 -1.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2830 2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2430 2.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5800 3.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5770 4.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8820 2.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.9190 2.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8850 0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5880 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5920 -1.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.1860 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.1900 -1.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 19.4840 0.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 20.7840 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.1870 -0.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 21.8250 -0.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 21.3820 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0870 2.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0890 1.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7860 3.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7490 2.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7820 4.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7420 5.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0790 5.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0750 6.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.2750 6.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0720 7.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8750 6.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3800 4.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4180 5.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 22 1 0 0 0 0
- 1 20 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 2 0 0 0 0
- 4 16 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 5 8 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 11 1 0 0 0 0
- 9 10 1 0 0 0 0
- 9 12 1 0 0 0 0
- 12 15 1 0 0 0 0
- 12 13 1 0 0 0 0
- 12 26 1 0 0 0 0
- 13 14 1 0 0 0 0
- 13 28 1 0 0 0 0
- 16 18 2 0 0 0 0
- 16 17 1 0 0 0 0
- 18 20 1 0 0 0 0
- 18 19 1 0 0 0 0
- 20 21 1 0 0 0 0
- 22 23 2 0 0 0 0
- 22 24 1 0 0 0 0
- 24 25 1 0 0 0 0
- 26 27 3 0 0 0 0
- 28 29 1 0 0 0 0
- 28 38 2 0 0 0 0
- 29 31 1 0 0 0 0
- 29 30 1 0 0 0 0
- 29 35 1 0 0 0 0
- 31 33 1 0 0 0 0
- 31 32 1 0 0 0 0
- 31 34 1 0 0 0 0
- 34 55 1 0 0 0 0
- 34 66 2 0 0 0 0
- 35 36 1 0 0 0 0
- 35 37 1 0 0 0 0
- 37 39 1 0 0 0 0
- 37 46 2 0 0 0 0
- 39 40 1 0 0 0 0
- 39 41 2 0 0 0 0
- 41 42 1 0 0 0 0
- 41 43 1 0 0 0 0
- 43 44 1 0 0 0 0
- 43 45 2 0 0 0 0
- 45 48 1 0 0 0 0
- 45 46 1 0 0 0 0
- 46 47 1 0 0 0 0
- 48 49 2 0 0 0 0
- 48 50 1 0 0 0 0
- 50 51 1 0 0 0 0
- 51 53 1 0 0 0 0
- 51 52 1 0 0 0 0
- 51 54 1 0 0 0 0
- 55 56 1 0 0 0 0
- 55 57 2 0 0 0 0
- 57 58 1 0 0 0 0
- 57 59 1 0 0 0 0
- 59 60 1 0 0 0 0
- 59 61 2 0 0 0 0
- 61 62 1 0 0 0 0
- 61 66 1 0 0 0 0
- 62 64 1 0 0 0 0
- 62 63 1 0 0 0 0
- 62 65 1 0 0 0 0
- 66 67 1 0 0 0 0
- M END
- > <ID>
- Gre_15
- > <Cathepsin L nM>
- 210
- > <Cathepsin B nM>
- 8.6
- > <FP:MACCS>
- 41 54 79 86 90 91 92 93 95 97 104 108 109 110 111 117 123 125 126 131 133 135 136 138 139 140 142 145 146 149 151 153 154 155 156 157 158 159 160 161 162 163 164 165
- $$$$