/data/set2/dhfr00016.sdf
Unknown | 82 lines | 82 code | 0 blank | 0 comment | 0 complexity | 4ea37bc4c3ed1544941195c6ba827f7c MD5 | raw file
11-330463 2 Cerius2 12180216023D 1 1.00000 3 Structure written by MMmdl. 4 31 32 0 0 0 0 0 0 0 0999 V2000 5 -3.0705 0.2108 0.6587 N 0 0 0 0 0 0 6 -3.1463 -1.0845 0.3580 C 0 0 0 0 0 0 7 -2.1156 -1.8210 -0.0549 N 0 0 0 0 0 0 8 -0.9110 -1.2124 -0.1804 C 0 0 0 0 0 0 9 -0.7244 0.1394 0.1136 C 0 0 0 0 0 0 10 -1.8698 0.8067 0.5503 C 0 0 0 0 0 0 11 0.5753 0.8151 -0.0323 C 0 0 0 0 0 0 12 1.4703 0.9073 1.0485 C 0 0 0 0 0 0 13 2.7025 1.5570 0.8862 C 0 0 0 0 0 0 14 3.0641 2.1166 -0.3334 C 0 0 0 0 0 0 15 2.1830 2.0311 -1.4132 C 0 0 0 0 0 0 16 0.9490 1.3870 -1.2615 C 0 0 0 0 0 0 17 -4.3544 -1.6982 0.4771 N 0 0 0 0 0 0 18 -1.8663 2.1613 0.8309 N 0 0 0 0 0 0 19 4.5753 2.9170 -0.5515 Cl 0 0 0 0 0 0 20 -0.1082 -3.5329 -0.9130 C 0 0 0 0 0 0 21 0.2409 -2.0687 -0.6698 C 0 0 0 0 0 0 22 3.5772 1.6454 1.9589 N 0 3 0 0 0 0 23 4.2616 1.7097 2.8125 N 0 0 0 0 0 0 24 1.2100 0.4765 2.0144 H 0 0 0 0 0 0 25 2.4435 2.4635 -2.3772 H 0 0 0 0 0 0 26 0.2746 1.3364 -2.1167 H 0 0 0 0 0 0 27 -4.4394 -2.6788 0.2552 H 0 0 0 0 0 0 28 -5.1563 -1.1693 0.7859 H 0 0 0 0 0 0 29 -1.0407 2.5747 1.2493 H 0 0 0 0 0 0 30 -2.7516 2.5464 1.1446 H 0 0 0 0 0 0 31 0.7761 -4.0779 -1.2586 H 0 0 0 0 0 0 32 -0.8862 -3.6350 -1.6771 H 0 0 0 0 0 0 33 -0.4638 -4.0143 0.0042 H 0 0 0 0 0 0 34 1.0490 -2.0311 0.0703 H 0 0 0 0 0 0 35 0.6198 -1.6476 -1.6083 H 0 0 0 0 0 0 36 1 2 2 0 0 0 37 1 6 1 0 0 0 38 2 3 1 0 0 0 39 2 13 1 0 0 0 40 3 4 2 0 0 0 41 4 5 1 0 0 0 42 4 17 1 0 0 0 43 5 6 2 0 0 0 44 5 7 1 0 0 0 45 6 14 1 0 0 0 46 7 8 2 0 0 0 47 7 12 1 0 0 0 48 8 9 1 0 0 0 49 8 20 1 0 0 0 50 9 10 2 0 0 0 51 9 18 1 0 0 0 52 10 11 1 0 0 0 53 10 15 1 0 0 0 54 11 12 2 0 0 0 55 11 21 1 0 0 0 56 12 22 1 0 0 0 57 13 23 1 0 0 0 58 13 24 1 0 0 0 59 14 25 1 0 0 0 60 14 26 1 0 0 0 61 16 17 1 0 0 0 62 16 27 1 0 0 0 63 16 28 1 0 0 0 64 16 29 1 0 0 0 65 17 30 1 0 0 0 66 17 31 1 0 0 0 67 18 19 3 0 0 0 68M CHG 1 18 1 69M END 70> <Name> 711-330463 72> <Family> 73A 74> <PC_uM> 750.190000 76> <TG_uM> 770.023000 78> <RL_uM> 790.032000 80> <set> 811 82$$$$