60191169 -OEChem-04192409333D 58 61 0 1 0 0 0 0 0999 V2000 2.2496 3.5711 2.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 4.1572 0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 -1.4093 -1.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1264 -0.2287 0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 2.2150 -0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 0.7581 -0.8217 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 0.1458 -0.2828 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 0.8305 -0.4132 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4918 1.2705 -0.8638 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2998 2.5468 -0.0200 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0404 0.4739 -1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 0.3590 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 2.5539 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2489 2.9558 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 2.1405 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 0.8195 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 -0.9242 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 -0.2673 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 -0.0033 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 -1.7469 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -1.2865 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -2.1435 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -0.6361 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8235 -0.0404 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6185 -2.0009 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0725 -3.2173 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -0.8095 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 -2.7699 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2791 -4.0653 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9494 -2.1744 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2668 -1.0743 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 0.1931 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 1.5325 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 3.4676 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 1.0884 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.5751 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 2.7705 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 1.6032 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 2.1207 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 2.6552 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1548 1.8176 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 -1.3238 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 3.5595 3.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 0.3735 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 -2.7462 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 1.1257 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9731 -1.8727 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8518 1.0230 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 -2.5446 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1899 -3.5134 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7498 -3.8336 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0694 -5.1008 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1468 -3.7227 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5416 -4.0465 2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8067 -2.8305 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0912 -0.4478 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1025 -1.8474 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5782 -1.4956 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 43 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 13 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 16 2 0 0 0 0 12 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 28 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 30 2 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 60191169 > 1 > 1 42 51 26 12 34 29 35 19 16 27 48 22 41 56 59 47 5 6 25 24 50 14 46 55 31 37 43 53 21 30 8 38 52 28 13 9 45 32 57 49 40 23 11 17 4 36 44 20 7 39 18 33 58 3 54 15 2 10 > 43 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.03 22 -0.18 23 0.12 24 -0.15 25 -0.15 26 -0.29 27 0.08 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 0.28 4 -0.36 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.51 50 0.15 51 0.15 55 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 > 8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 23 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings > 31 > 3 > 0 > 1 > 0 > 0 > 1 > 4 > 039671C100000001 > 103.9406 > 56.127 > 10100884 174 18260264102318306378 10299344 5 18334863835140619511 11297750 10 18410845543498192036 11456790 92 17917165974547338259 117089 54 18197507216730527318 12107183 9 18272376403854924183 12166972 35 17822013099454009846 12592606 108 18411138078600674439 13150687 139 8286202777409062048 13248334 5 18120095245467093772 13533116 47 18270401714629771257 13540713 4 18265872757510983628 13540713 5 16915081065873509820 13673619 4 18259704488682944300 13782708 43 17967805067893788966 14347424 109 18131350860000264857 14725015 67 18408881815318903962 15198563 99 16081358636620015191 15347591 1 18335136441770006500 15419008 145 18270408192432490881 15475509 35 18409724071954715666 15475509 84 17704080602823922425 15803439 3 14057011486178976072 15840311 113 11887956549518071522 16120349 189 10087629425754093922 16758388 162 18272371997313352993 17134984 74 16805321085623821154 19246450 95 18058454214658472523 19301679 30 18199757946869833342 1979834 28 17274831237812480750 19841028 212 18259985964155975258 20028762 73 18336825283109076170 2026 5 17749664070474346898 21130935 74 18267586999976881099 21267235 1 18410859833222670566 21344244 181 17458348541835084970 21344244 78 16773801406943306776 23522609 53 18120127002281057805 23559900 14 18262516021709677205 23569943 247 18335420149813258739 25269216 80 15430038730361214791 3411729 13 17559112310000271536 34797466 226 16226330438067695205 406291 66 18115021901791033794 4073 2 18048037668808267011 4112364 45 14189283915631092722 437795 160 15913039955264672807 439807 62 18259988166946391294 465052 167 18343024414958103388 5104073 3 17988368160690930985 54039377 194 18335140844106099542 5470011 282 17385449825818363638 5718773 13 18334853879944653122 57527293 21 17203026570757397404 57527295 17 15792847790740558092 6058803 2 17412736577735872069 6327066 14 9511167565365036194 636775 8 18339086978717017262 9896288 288 17984139254254820042 > 599.55 24.57 4.45 1.17 21.6 0.93 -0.28 -31.05 -7.97 -6.4 -1.88 -0.51 0.36 -1.26 > 1283.566 > 330.2 > 2 5 10 $$$$