52795761 -OEChem-05062403133D 56 59 0 0 0 0 0 0 0999 V2000 -3.1461 -0.3837 -1.2598 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 -0.6902 1.0280 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -2.6924 -1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 -1.1722 -1.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 0.6440 -1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 3.3237 0.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 3.3575 -1.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 -1.4385 -0.4687 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 -2.1655 0.8138 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 -2.9874 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 -3.5491 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 -1.8134 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -2.4620 -1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 -0.7736 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1065 -0.2862 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 -2.5996 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7701 -1.7558 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 0.6938 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1345 -0.1685 2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 0.0202 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 0.3563 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 1.5566 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 0.7134 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 2.4181 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 1.6220 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 1.5960 -1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 2.4373 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 1.7339 1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3413 0.5497 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 3.9156 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4424 -3.7893 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -4.2980 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 -4.0727 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 -1.3125 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -2.2153 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -2.9303 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 -1.9805 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -0.2642 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 -0.0274 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 -1.9294 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 -2.4409 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 -2.2254 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 0.8278 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -0.3711 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 -0.8879 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8194 1.0605 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 -0.1390 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2755 -0.6256 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 1.5847 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 0.0441 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2945 2.4304 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 1.6134 -2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 2.6369 2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0177 0.3533 2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 3.7653 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 4.9919 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 16 2 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 52795761 > 1.4 > 1 71 67 95 31 98 66 53 22 47 40 73 89 68 88 45 8 48 84 77 87 24 59 37 54 52 93 6 83 86 17 78 90 3 33 2 76 79 82 62 39 74 41 75 80 99 30 15 100 5 69 85 34 51 49 97 72 70 56 7 81 92 96 27 4 10 44 32 20 65 91 64 57 61 94 63 28 50 19 13 18 60 58 36 35 46 16 21 26 55 11 42 38 12 29 9 43 23 14 25 > 33 1 1.5 10 0.06 13 0.36 14 0.36 15 0.14 16 0.57 17 0.3 18 -0.14 2 -0.08 21 -0.02 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.11 3 -0.57 30 0.56 4 -0.65 42 0.37 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.36 7 -0.36 8 -0.85 9 -0.73 > 8.8 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 15 19 20 hydrophobe 5 2 21 25 28 29 rings 5 6 7 24 27 30 rings 6 18 22 23 24 26 27 rings 6 8 10 11 12 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0325997100000001 > 64.6377 > 55.996 > 11513181 2 17268341727012012493 11828532 37 16988271110650357363 12156800 1 15547447678013300388 12422481 6 18123461692224385554 12553582 1 18408884031843756196 12633257 1 18335980964592089207 12788726 201 18336836307967969124 12978246 48 18411704313675972001 13075007 39 17823157712274716329 13122387 1 18337381750990678380 13583140 156 17095792270477945363 13965767 371 17916027845866399965 14114211 80 18265635323428729606 14765038 42 18341901817950319296 14840074 17 18408045091766085888 14955137 171 18336837424041969226 15081414 286 18409167689027401758 151778 21 18042702773744651781 15328829 1 17917702506088193687 1601671 61 18410295800626208674 16112460 7 18340768255848285616 20739085 24 18266473009286109667 20764821 26 18192711373951506692 21796203 349 18115607996990728672 22113638 7 18410293652842009960 3459 110 17968388943534785051 35225 105 17548743932471274697 3737641 26 18196091049826456606 373842 8 17978239262276803857 445580 8 18340209583481356513 474 4 18410293601476755227 5081480 168 17771359573235013031 508706 21 17822284623023130837 513532 50 17774736272507501566 5252454 2 17826524549643521212 5895379 119 18058448871223205982 6287921 2 18128545868715398311 > 585.78 9.99 4.43 1.99 5.28 0.79 0.03 0.99 -4.67 -0.96 0.93 0.81 0.3 -1.68 > 1227.642 > 335.3 > 2 5 10 $$$$