/data/set2/dhfr00018.sdf
Unknown | 101 lines | 101 code | 0 blank | 0 comment | 0 complexity | 057436188e30749ff31b8eae9c0b1ec2 MD5 | raw file
11-372950 2 Cerius2 12180216023D 1 1.00000 3 Structure written by MMmdl. 4 41 42 0 0 0 0 0 0 0 0999 V2000 5 -3.8186 -0.7986 0.8377 N 0 0 0 0 0 0 6 -4.2911 -1.5475 -0.1574 C 0 0 0 0 0 0 7 -3.6220 -1.8159 -1.2778 N 0 0 0 0 0 0 8 -2.3787 -1.2886 -1.4127 C 0 0 0 0 0 0 9 -1.7914 -0.4914 -0.4310 C 0 0 0 0 0 0 10 -2.5789 -0.2931 0.7044 C 0 0 0 0 0 0 11 -0.4492 0.0933 -0.5677 C 0 0 0 0 0 0 12 0.6975 -0.6604 -0.2593 C 0 0 0 0 0 0 13 1.9852 -0.1195 -0.3832 C 0 0 0 0 0 0 14 2.1212 1.2012 -0.8434 C 0 0 0 0 0 0 15 0.9932 1.9660 -1.1467 C 0 0 0 0 0 0 16 -0.2828 1.4157 -1.0051 C 0 0 0 0 0 0 17 -5.5388 -2.0724 -0.0251 N 0 0 0 0 0 0 18 -2.1626 0.5063 1.7543 N 0 0 0 0 0 0 19 3.6791 1.9238 -1.0490 Cl 0 0 0 0 0 0 20 -2.0053 -0.5635 -3.7928 C 0 0 0 0 0 0 21 -1.6975 -1.6028 -2.7246 C 0 0 0 0 0 0 22 3.0918 -0.9409 -0.0814 N 0 0 0 0 0 0 23 3.5717 -0.8165 1.1140 C 0 0 0 0 0 0 24 4.6423 -1.5102 1.6237 N 0 0 0 0 0 0 25 5.2808 -2.5756 0.8599 C 0 0 0 0 0 0 26 5.0154 -1.4002 3.0293 C 0 0 0 0 0 0 27 0.5922 -1.6897 0.0818 H 0 0 0 0 0 0 28 1.0968 2.9908 -1.4961 H 0 0 0 0 0 0 29 -1.1515 2.0286 -1.2447 H 0 0 0 0 0 0 30 -5.9206 -2.6438 -0.7641 H 0 0 0 0 0 0 31 -6.0729 -1.8888 0.8111 H 0 0 0 0 0 0 32 -1.1779 0.5178 1.9968 H 0 0 0 0 0 0 33 -2.8062 0.5772 2.5357 H 0 0 0 0 0 0 34 -1.5206 -0.8364 -4.7355 H 0 0 0 0 0 0 35 -1.6481 0.4297 -3.5049 H 0 0 0 0 0 0 36 -3.0831 -0.4910 -3.9745 H 0 0 0 0 0 0 37 -2.0482 -2.5824 -3.0738 H 0 0 0 0 0 0 38 -0.6156 -1.7074 -2.5963 H 0 0 0 0 0 0 39 3.1325 -0.1112 1.8472 H 0 0 0 0 0 0 40 6.2466 -2.8582 1.2919 H 0 0 0 0 0 0 41 5.4668 -2.2576 -0.1713 H 0 0 0 0 0 0 42 4.6398 -3.4628 0.8443 H 0 0 0 0 0 0 43 6.0882 -1.5696 3.1677 H 0 0 0 0 0 0 44 4.4649 -2.1378 3.6215 H 0 0 0 0 0 0 45 4.7909 -0.4023 3.4206 H 0 0 0 0 0 0 46 1 2 2 0 0 0 47 1 6 1 0 0 0 48 2 3 1 0 0 0 49 2 13 1 0 0 0 50 3 4 2 0 0 0 51 4 5 1 0 0 0 52 4 17 1 0 0 0 53 5 6 2 0 0 0 54 5 7 1 0 0 0 55 6 14 1 0 0 0 56 7 8 2 0 0 0 57 7 12 1 0 0 0 58 8 9 1 0 0 0 59 8 23 1 0 0 0 60 9 10 2 0 0 0 61 9 18 1 0 0 0 62 10 11 1 0 0 0 63 10 15 1 0 0 0 64 11 12 2 0 0 0 65 11 24 1 0 0 0 66 12 25 1 0 0 0 67 13 26 1 0 0 0 68 13 27 1 0 0 0 69 14 28 1 0 0 0 70 14 29 1 0 0 0 71 16 17 1 0 0 0 72 16 30 1 0 0 0 73 16 31 1 0 0 0 74 16 32 1 0 0 0 75 17 33 1 0 0 0 76 17 34 1 0 0 0 77 18 19 2 0 0 0 78 19 20 1 0 0 0 79 19 35 1 0 0 0 80 20 21 1 0 0 0 81 20 22 1 0 0 0 82 21 36 1 0 0 0 83 21 37 1 0 0 0 84 21 38 1 0 0 0 85 22 39 1 0 0 0 86 22 40 1 0 0 0 87 22 41 1 0 0 0 88M END 89> <Name> 901-372950 91> <Family> 92A 93> <PC_uM> 9410.600000 95> <TG_uM> 961.600000 97> <RL_uM> 983.500000 99> <set> 1001 101$$$$