54147295 -OEChem-04242409143D 73 75 0 1 0 0 0 0 0999 V2000 -5.0670 -3.6335 0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0341 -0.1835 -0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 1.4543 0.2269 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7876 0.7394 0.2063 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5618 0.3912 -0.5091 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4451 -0.7362 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 -0.9143 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 2.7645 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 1.3044 1.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8690 0.8362 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 1.7243 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 3.2469 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 2.1585 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9942 0.2971 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4523 2.5801 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9337 0.1588 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 -0.2091 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7765 -1.2589 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 0.6192 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5647 -1.7598 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 -0.0589 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2188 -1.3950 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7321 0.4145 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6031 -2.4031 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6606 -2.7568 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 -2.4542 0.1611 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6791 -0.6236 -0.6472 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5763 -1.9582 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1003 1.6558 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 0.7589 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 0.2966 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -0.9936 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 -1.4313 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7826 -1.7840 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -1.0746 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 2.6204 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 3.5700 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 1.5609 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 0.8650 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 1.9658 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 2.5762 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 3.6140 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 4.1052 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 1.9851 -2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 2.5902 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 -0.5527 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 0.7780 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4056 2.8366 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 3.4383 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6338 2.4876 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 -0.7707 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1638 0.6343 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 -0.6313 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 -2.1167 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4911 -0.8335 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4919 1.5499 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0433 -0.8993 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 -1.8261 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 -1.2660 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 -3.1950 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1573 -2.8481 -2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 -1.6664 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2382 -3.6502 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2237 -3.0728 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3675 -2.3045 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 -2.7074 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4248 -0.7733 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9906 -1.8631 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2113 -2.7112 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1197 2.0074 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 2.3607 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6534 -4.2936 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5812 -0.8723 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 72 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 3 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 3 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 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 M END > 54147295 > 1 > 3 21 60 18 25 72 76 24 70 54 35 45 6 55 75 41 48 13 69 57 62 46 32 11 53 44 71 73 22 30 42 51 14 16 2 15 8 20 5 59 61 4 27 66 29 33 47 38 65 49 12 37 17 10 67 43 40 7 9 39 26 28 19 23 64 56 68 31 34 74 52 50 1 63 36 58 > 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings > 29 > 5 > 1 > 0 > 2 > 0 > 1 > 1 > 033A38DF00000003 > 82.9851 > 50.806 > 10653451 467 18202006504057635094 12342043 65 18271801294965489784 12422481 6 17989201581772296102 13540713 4 18338496575058637872 13673619 4 18342175536521743072 13782708 43 18341891905091466358 14117953 113 18334287670237447359 14251764 30 18409448090009184734 14420673 8 18408886243946890915 14556957 393 15502663641959797566 14675019 173 18260547831487435812 14955137 171 18342455975868159332 15064986 96 17489312927792417543 15131766 46 16269363167638645856 15301273 46 18272083881636681200 15352257 5 18410293597134477422 15361156 5 17676212402991714293 17492 89 17899700360873026139 18335252 98 18411418449807310440 18608769 82 18408884006617167246 21033648 29 17774426279343662393 21130935 74 18270400623866190947 21267235 1 18410292489143301532 21682296 61 18413393137476521798 21781051 124 18201446874466750766 23522609 53 17896342266687103740 23559900 14 18191578856497268401 23569917 315 18338237180793723727 3004659 81 17603864524440190188 4073 2 18041559260503677403 4107672 100 17604706651747760749 4340502 62 15267344033142715124 437815 12 18411702088498031096 439807 62 18336548197651777814 465052 167 18272652355593213620 5104073 3 18264774445033021761 5265222 85 11097856290150470073 563151 248 16702296871411896198 59755656 215 18261392209368164338 636775 8 18341620257960531902 67856867 119 18045780346099863933 9831232 110 18412266095673056846 9896288 288 17701545004382054192 > 585.07 22.95 3.5 1.2 5.39 0.41 0.01 21.26 2.38 1.25 0.34 1.12 -0.09 2.72 > 1197.751 > 339.1 > 2 5 10 $$$$