/data/set2/dhfr00028.sdf
Unknown | 92 lines | 92 code | 0 blank | 0 comment | 0 complexity | 147b9b4b8b5e08e48276970a3819eee7 MD5 | raw file
12-11g 2 Cerius2 12180216023D 1 1.00000 3 Structure written by MMmdl. 4 36 38 0 0 0 0 0 0 0 0999 V2000 5 -3.9035 0.1250 -0.6221 N 0 0 0 0 0 0 6 -4.1192 -1.1100 -0.1716 C 0 0 0 0 0 0 7 -3.2376 -1.8171 0.5344 N 0 0 0 0 0 0 8 -2.0447 -1.2397 0.8188 C 0 0 0 0 0 0 9 -1.7184 0.0474 0.3890 C 0 0 0 0 0 0 10 -2.7104 0.6857 -0.3563 C 0 0 0 0 0 0 11 -0.4287 0.6843 0.6950 C 0 0 0 0 0 0 12 0.6958 0.4652 -0.1203 C 0 0 0 0 0 0 13 1.9553 1.0486 0.1613 C 0 0 0 0 0 0 14 2.0608 1.9011 1.2710 C 0 0 0 0 0 0 15 0.9390 2.1201 2.0864 C 0 0 0 0 0 0 16 -0.2881 1.5168 1.8071 C 0 0 0 0 0 0 17 -5.3183 -1.6900 -0.4474 N 0 0 0 0 0 0 18 -2.5611 1.9821 -0.8158 N 0 0 0 0 0 0 19 3.4515 2.8339 1.7004 Cl 0 0 0 0 0 0 20 -1.5817 -3.4221 2.0780 C 0 0 0 0 0 0 21 -1.0628 -2.0593 1.6333 C 0 0 0 0 0 0 22 3.0312 0.7177 -0.7123 N 0 0 0 0 0 0 23 4.3940 0.8425 -0.5685 C 0 0 0 0 0 0 24 4.9346 0.3667 -1.7371 C 0 0 0 0 0 0 25 3.9382 -0.0626 -2.5551 N 0 0 0 0 0 0 26 2.7880 0.1235 -1.9240 N 0 0 0 0 0 0 27 0.5760 -0.1976 -0.9788 H 0 0 0 0 0 0 28 1.0065 2.7842 2.9473 H 0 0 0 0 0 0 29 -1.1368 1.7152 2.4606 H 0 0 0 0 0 0 30 -5.5074 -2.6245 -0.1172 H 0 0 0 0 0 0 31 -6.0094 -1.1826 -0.9794 H 0 0 0 0 0 0 32 -1.6398 2.2930 -1.1050 H 0 0 0 0 0 0 33 -3.3371 2.3505 -1.3561 H 0 0 0 0 0 0 34 -0.8161 -3.9439 2.6612 H 0 0 0 0 0 0 35 -1.8363 -4.0510 1.2183 H 0 0 0 0 0 0 36 -2.4739 -3.3225 2.7054 H 0 0 0 0 0 0 37 -0.7865 -1.4930 2.5305 H 0 0 0 0 0 0 38 -0.1558 -2.2169 1.0381 H 0 0 0 0 0 0 39 4.8757 1.2050 0.3224 H 0 0 0 0 0 0 40 5.9781 0.2972 -2.0136 H 0 0 0 0 0 0 41 1 2 2 0 0 0 42 1 6 1 0 0 0 43 2 3 1 0 0 0 44 2 13 1 0 0 0 45 3 4 2 0 0 0 46 4 5 1 0 0 0 47 4 17 1 0 0 0 48 5 6 2 0 0 0 49 5 7 1 0 0 0 50 6 14 1 0 0 0 51 7 8 2 0 0 0 52 7 12 1 0 0 0 53 8 9 1 0 0 0 54 8 23 1 0 0 0 55 9 10 2 0 0 0 56 9 18 1 0 0 0 57 10 11 1 0 0 0 58 10 15 1 0 0 0 59 11 12 2 0 0 0 60 11 24 1 0 0 0 61 12 25 1 0 0 0 62 13 26 1 0 0 0 63 13 27 1 0 0 0 64 14 28 1 0 0 0 65 14 29 1 0 0 0 66 16 17 1 0 0 0 67 16 30 1 0 0 0 68 16 31 1 0 0 0 69 16 32 1 0 0 0 70 17 33 1 0 0 0 71 17 34 1 0 0 0 72 18 19 1 0 0 0 73 18 22 1 0 0 0 74 19 20 2 0 0 0 75 19 35 1 0 0 0 76 20 21 1 0 0 0 77 20 36 1 0 0 0 78 21 22 2 0 0 0 79M END 80> <Name> 812-11g 82> <Family> 83A 84> <PC_uM> 8524.800000 86> <TG_uM> 870.280000 88> <RL_uM> 890.380000 90> <set> 911 92$$$$