53383154 -OEChem-04242419133D 57 60 0 1 0 0 0 0 0999 V2000 -0.6581 -1.4312 1.8298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8821 1.2452 0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 2.5694 1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 -0.8317 -0.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 -2.3603 0.3717 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 -0.6993 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 5.3177 -1.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -0.9030 -0.5288 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1112 0.4612 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 -1.9278 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 -1.5895 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 -2.2285 1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 -3.0809 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 0.2941 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 -1.7878 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 -1.8373 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 0.3128 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1955 -0.9014 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -3.0940 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 1.2527 -1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.9290 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -2.9085 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 1.5163 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -4.1540 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 2.5119 -2.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 2.1884 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 -4.0624 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1635 -0.4883 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 2.9798 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 1.7972 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 3.1069 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 3.5330 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 4.2699 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 -1.4644 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6742 -2.8056 2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7147 -1.3454 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 -3.9806 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 -3.3945 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5090 -2.6728 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 -1.2319 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 -2.4224 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7469 -1.4360 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7678 -0.0029 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -3.2394 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 0.8986 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 0.3647 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 -2.8448 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -5.0529 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 3.1166 -2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 2.5402 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 -4.8857 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9556 0.1448 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6329 -1.3640 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6495 0.0775 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 1.1449 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 3.6700 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 4.4458 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 32 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 17 2 0 0 0 0 7 33 3 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 19 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 28 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 23 30 2 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 53383154 > 1 > 1 63 96 92 67 123 3 134 71 58 32 116 48 49 88 11 13 75 18 110 119 25 136 97 107 10 56 127 17 85 23 45 108 101 105 7 53 47 14 54 102 64 111 76 140 8 90 133 87 46 59 60 65 74 98 120 80 19 34 128 31 137 139 81 52 135 106 99 44 28 22 26 57 132 66 29 4 131 142 73 95 115 122 5 35 42 114 86 15 36 100 55 33 69 2 78 124 41 109 37 39 93 141 6 82 20 129 40 68 84 104 138 117 125 50 91 112 30 38 121 130 77 9 103 89 79 70 118 72 94 16 83 21 27 126 61 43 12 24 51 62 113 > 41 1 -0.57 10 0.12 11 0.57 13 0.3 14 0.63 16 0.18 17 0.53 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 0.07 3 -0.28 30 -0.15 31 -0.15 32 -0.01 33 0.48 4 -0.48 41 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 6 -0.63 7 -0.56 8 0.5 9 -0.14 > 9 > 11 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 3 23 30 31 32 rings 6 10 16 19 22 24 27 rings 6 4 6 10 14 16 17 rings 6 9 20 21 25 26 29 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FF200000001 > 77.0282 > 55.872 > 10006869 2 18115567306691586179 10165383 225 18057049219034002520 10653451 467 18190161568739850269 10906281 52 17897738792540288595 1100329 8 16963227181722423499 11227688 84 17482846571214221678 11297750 10 18265064551913016398 12293681 4 17621326736590866326 12422481 6 18117837926561442889 12788726 201 17822303425968082625 13149001 5 18122345670990502974 13383665 225 18115611282276603148 13540713 4 18338793395087632564 13757389 114 17404599156339609644 14028597 1 14519200471622895530 140371 6 18261401112887759261 14790565 3 17695911411748782264 15324884 4 17906484312650614698 15351339 4 16750429869728775128 15420108 30 17329716925071713268 15775530 1 18337664222610869710 15840311 113 18200333039439092811 1979834 28 18194417799029020539 20600515 1 17315073496332672603 20739085 24 17903645429266423977 21033648 29 17771327954292668848 21639891 77 17977113357521125226 22121540 332 18341061777849163140 229495 10 18131346414677315351 23536364 44 16683434419094370492 23559900 14 18263100923083037151 25019877 29 16911171288957130334 25223398 141 17679600934698981749 255183 313 17840016674519148946 3380486 145 18193266619245529551 3493558 16 18129680663531238305 350125 39 18341620364717048126 5171179 24 18340774719594574651 552612 73 18339372885229207404 621550 34 18340770437395830674 7399639 24 18339922731326839034 9658208 31 17899983729334182925 9777508 108 18117558436234272925 9981440 41 17911761869874273280 > 641.59 11.41 6.48 1.95 10.11 2.78 0.08 0.49 -5.54 -1.69 2.68 0.17 0.55 7.32 > 1393.237 > 345.3 > 2 5 10 $$$$