56932090 -OEChem-04262410263D 51 53 0 0 0 0 0 0 0999 V2000 5.8553 -2.4319 1.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 -1.8687 -1.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 1.7018 1.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -0.3822 0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 0.3892 -1.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 2.3278 0.5422 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 0.8047 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1736 -0.1033 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5872 -1.5083 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 0.6641 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 -1.3589 1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8592 -2.7308 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 0.5165 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 0.2346 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6184 1.1353 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -1.0436 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 -1.3005 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 -0.3699 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 0.8850 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -2.4911 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 -0.6261 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 3.3609 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0042 -2.7439 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5775 -1.8125 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 4.2710 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 4.4808 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 1.6948 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 0.9935 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 0.6950 1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 0.2241 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.2471 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 -1.7835 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 1.5643 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 -0.1679 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2324 -1.1699 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -1.6641 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 -3.5526 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 -3.0824 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 1.3749 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 -0.3771 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 -0.1221 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 2.6733 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 -3.2335 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3734 0.0845 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 2.9577 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 3.9417 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 -3.6675 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5487 -2.0097 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 4.8017 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 5.1592 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 3.9850 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 6 42 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 56932090 > 1 > 9 27 24 56 16 34 8 23 60 17 49 65 42 6 28 54 7 55 61 46 21 25 58 53 3 57 64 29 10 30 39 52 15 26 2 22 33 4 50 48 43 62 11 36 38 41 5 63 44 40 31 32 19 20 45 47 13 51 12 14 18 35 1 59 37 > 34 1 -0.56 11 0.28 12 0.28 13 0.37 14 0.11 15 0.11 16 0.47 17 0.09 18 0.09 19 0.47 2 -0.57 20 -0.15 21 -0.15 22 0.51 23 -0.15 24 -0.15 25 -0.29 26 -0.3 3 -0.57 4 -0.81 41 0.4 42 0.4 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 6 -0.87 7 0.27 8 0.27 9 0.27 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 1 4 8 9 11 12 rings 6 14 15 16 17 18 19 rings 6 17 18 20 21 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 0364B6FA00000009 > 68.867 > 60.92 > 10074138 170 18125439713748970673 10319926 262 17917157083116052902 11578080 2 18042673078615574845 11963148 33 17117756398475987087 12422481 6 18058461923486789991 12553582 1 18341896320439160028 12633257 1 16917062304353887810 12788726 201 18263377931715285340 12839892 36 18272937089569861703 12925494 130 17628082195897369811 13533116 47 18188213216116232890 13583140 156 17701795736747120504 13692114 37 17835242238444552229 13782708 43 17532375456046758251 14420673 8 17910684159617069054 14528608 73 9439404622942086822 15042514 8 18339365141134166949 15475509 35 17681858515401822467 17349148 13 17895202082082413698 17492 89 18336827481994298094 17780758 139 18119234083617874010 1813 80 18336263534801511572 19377110 9 18410853304898741024 21033648 144 12247680443850444139 21033648 29 16630255727109026683 23366157 5 17976547435550380181 23559900 14 17344379776180011333 3472631 163 9727631713480565466 3886686 26 17474108696515524554 4409770 3 18044934572217828365 463206 1 18260551172666400650 5104073 3 18273213071841985482 56633871 153 18269001898898857681 7970288 3 18334855039037580554 79837 15 17692815887306725856 90316 7 18340776939908160988 9981440 41 17544478557252998857 > 502.52 13.23 4.61 1.4 7.53 5.38 0.15 -14.42 5.28 1.41 0.05 0.69 -0.37 -1.81 > 1058.701 > 280.4 > 2 5 10 $$$$