/data/set2/dhfr00001.sdf
Unknown | 79 lines | 79 code | 0 blank | 0 comment | 0 complexity | 1b3a6fb930b877ebbe586422b8518f54 MD5 | raw file
11-pyrimethamine 2 Cerius2 12180216023D 1 1.00000 3 Structure written by MMmdl. 4 30 31 0 0 0 0 0 0 0 0999 V2000 5 -2.8357 0.2028 0.4209 N 0 0 0 0 0 0 6 -2.8255 -1.1104 0.1969 C 0 0 0 0 0 0 7 -1.7271 -1.8218 -0.0537 N 0 0 0 0 0 0 8 -0.5417 -1.1654 -0.0884 C 0 0 0 0 0 0 9 -0.4439 0.2086 0.1358 C 0 0 0 0 0 0 10 -1.6550 0.8467 0.4052 C 0 0 0 0 0 0 11 0.8362 0.9302 0.0951 C 0 0 0 0 0 0 12 1.6327 1.0444 1.2466 C 0 0 0 0 0 0 13 2.8536 1.7244 1.2069 C 0 0 0 0 0 0 14 3.2885 2.2979 0.0146 C 0 0 0 0 0 0 15 2.5126 2.1980 -1.1375 C 0 0 0 0 0 0 16 1.2918 1.5178 -1.0966 C 0 0 0 0 0 0 17 -4.0141 -1.7715 0.2232 N 0 0 0 0 0 0 18 -1.7348 2.2137 0.6034 N 0 0 0 0 0 0 19 4.7918 3.1344 -0.0351 Cl 0 0 0 0 0 0 20 0.4261 -3.4744 -0.6318 C 0 0 0 0 0 0 21 0.6932 -1.9936 -0.3864 C 0 0 0 0 0 0 22 1.3065 0.6014 2.1872 H 0 0 0 0 0 0 23 3.4548 1.8000 2.1100 H 0 0 0 0 0 0 24 2.8462 2.6451 -2.0710 H 0 0 0 0 0 0 25 0.6948 1.4500 -2.0056 H 0 0 0 0 0 0 26 -4.0348 -2.7663 0.0556 H 0 0 0 0 0 0 27 -4.8657 -1.2631 0.4089 H 0 0 0 0 0 0 28 -0.9674 2.6820 1.0738 H 0 0 0 0 0 0 29 -2.6605 2.5780 0.8038 H 0 0 0 0 0 0 30 1.3655 -3.9964 -0.8406 H 0 0 0 0 0 0 31 -0.2391 -3.6219 -1.4893 H 0 0 0 0 0 0 32 -0.0337 -3.9462 0.2432 H 0 0 0 0 0 0 33 1.3880 -1.9081 0.4572 H 0 0 0 0 0 0 34 1.1868 -1.5858 -1.2763 H 0 0 0 0 0 0 35 1 2 2 0 0 0 36 1 6 1 0 0 0 37 2 3 1 0 0 0 38 2 13 1 0 0 0 39 3 4 2 0 0 0 40 4 5 1 0 0 0 41 4 17 1 0 0 0 42 5 6 2 0 0 0 43 5 7 1 0 0 0 44 6 14 1 0 0 0 45 7 8 2 0 0 0 46 7 12 1 0 0 0 47 8 9 1 0 0 0 48 8 18 1 0 0 0 49 9 10 2 0 0 0 50 9 19 1 0 0 0 51 10 11 1 0 0 0 52 10 15 1 0 0 0 53 11 12 2 0 0 0 54 11 20 1 0 0 0 55 12 21 1 0 0 0 56 13 22 1 0 0 0 57 13 23 1 0 0 0 58 14 24 1 0 0 0 59 14 25 1 0 0 0 60 16 17 1 0 0 0 61 16 26 1 0 0 0 62 16 27 1 0 0 0 63 16 28 1 0 0 0 64 17 29 1 0 0 0 65 17 30 1 0 0 0 66M END 67> <Name> 681-pyrimethamine 69> <Family> 70A 71> <PC_uM> 723.7 73> <TG_uM> 740.39 75> <RL_uM> 762.3 77> <set> 781 79$$$$