53481465 -OEChem-09042100373D 82 83 0 1 0 0 0 0 0999 V2000 1.7577 -0.9918 1.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 -1.9259 -3.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7044 -3.2484 2.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 -0.1114 2.3702 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1744 1.3350 2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 -0.3004 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 1.4603 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 3.6543 0.8640 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1632 2.9112 2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -0.0772 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 2.9480 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -0.4969 3.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -0.7904 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 2.7838 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 -1.1918 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.0068 -2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 1.8879 -2.4412 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8150 1.4032 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 5.0972 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.0337 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 -1.8579 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 0.0408 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 3.2162 -3.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.1050 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4259 -0.4276 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 -1.6900 -2.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -1.7665 1.0746 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4468 -0.6007 -2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -2.3152 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -2.8176 -2.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0788 -2.0590 2.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -2.9373 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 1.9734 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 1.7388 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 0.3685 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -1.3294 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 1.0297 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.8900 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 3.7312 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 3.4491 3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 2.9223 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2122 -0.4596 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 0.9905 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 1.9675 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 3.5250 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -1.5367 3.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 -0.4426 4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 0.1431 4.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 3.7707 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 2.2594 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 0.9987 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 2.4757 -2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 1.1465 -3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8380 1.3361 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 2.1552 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 5.6412 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 5.6319 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 5.1371 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 0.0819 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 -0.6944 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 4.0108 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 3.5422 -3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 3.1073 -3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4305 -0.4966 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4789 0.3533 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -1.6928 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -0.6034 -3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 0.4269 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2864 -1.2678 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 -3.4048 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -1.8900 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 -2.0000 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -2.0941 -2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 -3.5202 -3.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -3.4374 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0939 -2.1869 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0853 -1.2386 2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -3.8754 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 -2.7866 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 -3.0698 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 -2.0486 -4.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 -3.3907 3.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 2 26 1 0 0 0 0 2 81 1 0 0 0 0 3 31 1 0 0 0 0 3 82 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 13 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 24 2 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > 53481465 > 1.6 > 1 79 35 60 24 89 82 31 70 10 83 6 112 41 49 61 102 80 97 29 44 91 36 11 42 95 26 22 93 20 2 53 103 78 69 65 59 72 92 34 50 77 76 108 107 63 71 105 14 18 64 46 15 47 38 57 94 45 48 62 86 25 87 28 19 32 4 52 109 96 33 100 73 101 81 66 21 111 37 98 75 7 90 43 54 16 3 40 9 17 13 88 85 39 67 55 104 110 84 106 51 30 58 99 27 74 8 12 5 56 23 68 > 17 1 -0.36 10 0.14 13 -0.14 15 0.08 2 -0.53 20 -0.14 21 -0.14 24 -0.14 26 0.08 28 0.14 29 0.14 3 -0.68 30 0.14 31 0.28 4 0.28 81 0.45 82 0.4 > 13.8 > 9 1 1 acceptor 1 19 hydrophobe 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 32 hydrophobe 6 1 4 6 10 13 15 rings 6 13 15 20 21 24 26 rings > 32 > 3 > 1 > 0 > 0 > 0 > 1 > 9 > 03300FF900000001 > 77.6671 > 45.699 > 10675989 125 17183877200564113581 11421498 54 17313110786193243290 12786520 15 16414931733406504452 12788726 201 17385736777041588147 13726171 33 18188221913436297924 17921350 177 18195781111800541890 20511986 3 16226042263405992743 20764821 26 17903053561804373897 21133410 32 17764066517177371998 22440779 20 17416148095570595360 469060 322 17751957715863219647 57307002 85 17841411666954232042 57527358 35 17676765388779361844 6287921 2 17701817919683992767 > 640.94 8.82 5.2 4.15 6.44 4.8 0.01 -5.35 -1.73 3.83 0.06 -0.82 -1.04 5.7 > 1287.063 > 379.7 > 2 5 10 $$$$