/data/set2/dhfr00028.sdf
Unknown | 92 lines | 92 code | 0 blank | 0 comment | 0 complexity | 147b9b4b8b5e08e48276970a3819eee7 MD5 | raw file
- 2-11g
- Cerius2 12180216023D 1 1.00000
- Structure written by MMmdl.
- 36 38 0 0 0 0 0 0 0 0999 V2000
- -3.9035 0.1250 -0.6221 N 0 0 0 0 0 0
- -4.1192 -1.1100 -0.1716 C 0 0 0 0 0 0
- -3.2376 -1.8171 0.5344 N 0 0 0 0 0 0
- -2.0447 -1.2397 0.8188 C 0 0 0 0 0 0
- -1.7184 0.0474 0.3890 C 0 0 0 0 0 0
- -2.7104 0.6857 -0.3563 C 0 0 0 0 0 0
- -0.4287 0.6843 0.6950 C 0 0 0 0 0 0
- 0.6958 0.4652 -0.1203 C 0 0 0 0 0 0
- 1.9553 1.0486 0.1613 C 0 0 0 0 0 0
- 2.0608 1.9011 1.2710 C 0 0 0 0 0 0
- 0.9390 2.1201 2.0864 C 0 0 0 0 0 0
- -0.2881 1.5168 1.8071 C 0 0 0 0 0 0
- -5.3183 -1.6900 -0.4474 N 0 0 0 0 0 0
- -2.5611 1.9821 -0.8158 N 0 0 0 0 0 0
- 3.4515 2.8339 1.7004 Cl 0 0 0 0 0 0
- -1.5817 -3.4221 2.0780 C 0 0 0 0 0 0
- -1.0628 -2.0593 1.6333 C 0 0 0 0 0 0
- 3.0312 0.7177 -0.7123 N 0 0 0 0 0 0
- 4.3940 0.8425 -0.5685 C 0 0 0 0 0 0
- 4.9346 0.3667 -1.7371 C 0 0 0 0 0 0
- 3.9382 -0.0626 -2.5551 N 0 0 0 0 0 0
- 2.7880 0.1235 -1.9240 N 0 0 0 0 0 0
- 0.5760 -0.1976 -0.9788 H 0 0 0 0 0 0
- 1.0065 2.7842 2.9473 H 0 0 0 0 0 0
- -1.1368 1.7152 2.4606 H 0 0 0 0 0 0
- -5.5074 -2.6245 -0.1172 H 0 0 0 0 0 0
- -6.0094 -1.1826 -0.9794 H 0 0 0 0 0 0
- -1.6398 2.2930 -1.1050 H 0 0 0 0 0 0
- -3.3371 2.3505 -1.3561 H 0 0 0 0 0 0
- -0.8161 -3.9439 2.6612 H 0 0 0 0 0 0
- -1.8363 -4.0510 1.2183 H 0 0 0 0 0 0
- -2.4739 -3.3225 2.7054 H 0 0 0 0 0 0
- -0.7865 -1.4930 2.5305 H 0 0 0 0 0 0
- -0.1558 -2.2169 1.0381 H 0 0 0 0 0 0
- 4.8757 1.2050 0.3224 H 0 0 0 0 0 0
- 5.9781 0.2972 -2.0136 H 0 0 0 0 0 0
- 1 2 2 0 0 0
- 1 6 1 0 0 0
- 2 3 1 0 0 0
- 2 13 1 0 0 0
- 3 4 2 0 0 0
- 4 5 1 0 0 0
- 4 17 1 0 0 0
- 5 6 2 0 0 0
- 5 7 1 0 0 0
- 6 14 1 0 0 0
- 7 8 2 0 0 0
- 7 12 1 0 0 0
- 8 9 1 0 0 0
- 8 23 1 0 0 0
- 9 10 2 0 0 0
- 9 18 1 0 0 0
- 10 11 1 0 0 0
- 10 15 1 0 0 0
- 11 12 2 0 0 0
- 11 24 1 0 0 0
- 12 25 1 0 0 0
- 13 26 1 0 0 0
- 13 27 1 0 0 0
- 14 28 1 0 0 0
- 14 29 1 0 0 0
- 16 17 1 0 0 0
- 16 30 1 0 0 0
- 16 31 1 0 0 0
- 16 32 1 0 0 0
- 17 33 1 0 0 0
- 17 34 1 0 0 0
- 18 19 1 0 0 0
- 18 22 1 0 0 0
- 19 20 2 0 0 0
- 19 35 1 0 0 0
- 20 21 1 0 0 0
- 20 36 1 0 0 0
- 21 22 2 0 0 0
- M END
- > <Name>
- 2-11g
- > <Family>
- A
- > <PC_uM>
- 24.800000
- > <TG_uM>
- 0.280000
- > <RL_uM>
- 0.380000
- > <set>
- 1
- $$$$