99771 -OEChem-09042102513D 50 55 0 1 0 0 0 0 0999 V2000 1.6462 2.4816 -1.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 -2.0601 -1.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 1.8572 1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1645 1.0389 -0.0941 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 -0.8555 -1.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 -1.1300 -0.7355 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -0.1996 0.8157 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0585 0.1469 -0.6823 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4006 -1.0745 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 -0.2947 -0.1570 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3360 -0.3153 0.4455 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3535 0.2493 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -0.6806 1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 1.3855 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 -0.3150 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 -1.1761 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 -2.5345 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 -1.1322 2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 1.8536 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 0.8766 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4491 0.8213 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 -0.5436 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 0.6414 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8275 -1.0322 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 1.3899 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9693 -0.3004 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8631 0.9021 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 0.7388 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 -0.3402 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 1.2824 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 -0.1750 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 -1.7546 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -1.3400 -2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2685 -1.2674 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 -0.0670 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -3.0345 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 -3.1259 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 -2.6106 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 -0.1381 2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 -1.6209 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 -1.6986 2.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2075 2.4870 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 2.4854 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1983 -1.9196 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3021 1.2281 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 0.4484 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9230 -1.9622 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5239 2.3139 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9513 -0.6672 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7629 1.4527 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 20 2 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 99771 > 0.6 > 2 1 4 3 8 7 6 5 > 25 1 -0.57 10 0.43 11 0.36 14 0.57 16 0.57 19 0.3 2 -0.57 20 0.42 22 0.1 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 33 0.37 4 -0.66 44 0.4 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.87 8 0.36 > 1.6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 1 6 donor 3 9 17 18 hydrophobe 5 4 11 15 19 21 rings 5 6 10 20 22 23 rings 5 7 8 9 10 12 rings 6 22 23 24 25 26 27 rings 8 4 5 7 8 11 13 14 16 rings > 27 > 0 > 4 > 0 > 0 > 0 > 1 > 8 > 000185BB00000002 > 128.5027 > 61.159 > 10 15 15140958504767383124 10595046 47 18130786784918041757 10863032 1 17775286036821425394 10906281 52 18261406580381295988 11578080 2 17769367558870897488 12011746 2 17676204663159946904 12107183 9 17624141494572893899 12236239 1 18408599262848214161 12467345 10 18343300357948390589 12633257 1 17604415436207169776 12788726 201 18273215270380197929 12916748 109 18410296904443281547 13140716 1 17314238936894706272 13224815 77 18333450945977604099 13533116 47 18202000993439922582 13583140 156 17274815904436374175 14787075 74 18341889723095320257 15238133 3 16298386816534965133 15420108 30 16974220098348765216 15788980 27 18131351899677405063 16945 1 16950289481626613702 17349148 13 18410575110448752448 18186145 218 18113616790000940439 192875 21 18334297573693767457 200 152 18411976983874786477 20511986 3 18341033190910850125 20715895 44 18056482747260632881 21033648 144 18044361962624196892 21033648 29 16661186153082132565 21033650 10 17558581103759446080 21641784 216 14260803852656589130 22149856 69 18059031548774269515 22950370 63 9727637215238387969 23184049 59 17748827423185700437 23402539 116 18342731940364509805 23557571 272 17561367283535611001 23559900 14 17988363680807841478 23569914 2 17409312457440441585 23569943 247 17973725774875446490 296302 2 17561084713057299175 3004659 81 17775005635676612558 335352 9 18259703424337987660 3380486 145 16746793282106778795 345986 75 17533190022047451832 34797466 226 17203334463060359989 3545911 37 18272934929327379348 404807 14 16979295482878362062 4340502 62 18412544327311135483 465052 167 13262402141534157385 474 4 18260831539641236045 5104073 3 18059860528258115483 542803 24 18342736325652725941 59755656 520 17894344497166901779 633830 44 18408042892695227623 67856867 119 18268425905230680269 7495541 125 16917058980233680667 9971528 1 18410015407833550692 9981440 41 17474100385595668713 > 523.1 11.57 1.97 1.38 6.75 0.07 -0.27 2.41 0.46 -0.83 0.07 -0.22 -0.36 -0.38 > 1193.963 > 272.3 > 2 5 10 $$$$