16759357 -OEChem-03292407003D 74 76 0 1 0 0 0 0 0999 V2000 9.2629 1.5048 0.6423 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4048 -0.1354 -1.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8853 2.3558 -1.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 -1.1120 -0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1020 -0.5905 0.6521 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2016 -0.8150 1.1299 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6637 0.7143 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 0.6221 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 -2.6295 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 -0.3952 -0.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5953 -1.2421 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -0.3445 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 -3.1393 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6798 -2.7129 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5285 0.1843 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 -1.6955 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 -0.4394 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7865 0.3516 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9545 0.8843 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 -0.8943 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2966 1.0268 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0638 -0.0908 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4230 -0.5913 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8182 -0.3152 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2267 2.0420 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0018 1.3297 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0709 0.3111 -1.1174 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6891 2.2633 -0.2757 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0909 1.7703 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4237 1.7826 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -1.2984 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -1.4345 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 0.8114 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 1.6074 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 0.8387 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 1.3596 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -2.9281 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 -3.1711 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 0.3442 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 -0.5099 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -0.6568 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6075 0.7379 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9103 -2.7821 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 -4.2342 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 -3.2824 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6377 -3.0602 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 1.1622 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.4702 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 -1.8970 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 -1.6541 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -2.5483 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 0.6050 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0951 -0.6084 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 1.0274 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6805 1.8595 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1065 0.2300 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 -1.9273 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0725 -0.6506 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3760 -1.6159 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1925 -0.7247 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8374 -0.2151 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8723 -1.0491 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2186 2.2113 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5572 1.7146 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8813 3.0148 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5274 0.2238 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7746 3.2763 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5093 2.3926 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7693 1.8722 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1121 1.6140 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 2.8444 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 1.1268 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8014 0.4482 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0152 2.7026 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 70 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 28 1 0 0 0 0 3 74 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 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 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 2 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 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 30 2 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > 16759357 > 1 > 1 16 13 15 25 11 23 2 8 24 17 10 22 3 6 4 21 9 14 5 20 7 18 19 12 > 22 1 -0.68 11 -0.28 14 0.14 17 -0.15 2 -0.68 20 -0.15 21 0.28 22 -0.14 23 0.14 26 -0.14 27 0.28 28 0.42 3 -0.68 30 -0.3 52 0.15 57 0.15 6 0.14 70 0.4 71 0.15 72 0.15 73 0.4 74 0.4 > 8 > 12 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 21 24 25 hydrophobe 4 10 15 18 19 hydrophobe 5 4 5 6 7 8 rings 6 22 23 26 27 28 29 rings 6 4 6 9 11 13 14 rings > 30 > 5 > 1 > 2 > 0 > 0 > 1 > 1 > 00FFBA3D00000001 > 92.7788 > 60.963 > 10 15 17894632538995224257 10076449 9 15267344028810545096 10299344 5 11743842465117162520 10369192 42 18408882928195053375 10429389 143 17095792241225031885 10669705 176 18342460343939570350 10670039 82 18273215270733898521 10674148 151 11959732677343810143 11181472 205 18041002800731227324 12082328 90 16845298219817401137 12166972 35 12247676080580968362 12838862 33 18059565911314059410 13540713 4 17343770771398101266 13914758 101 18260551134965580312 14117953 113 18412271645066046572 14150023 24 18334292063942076986 15183329 4 18131070411404258330 15289351 153 18272652308501736258 15461852 350 18343020029849585719 15604295 49 18264486360260540636 15961568 22 18113615647898836453 16994733 274 18040715913900909144 1818759 1 12103850077037620828 18608769 82 18411141377283419883 19841028 212 11311517770737729684 2026 5 12678923190376016644 21150785 3 16702303455564884032 21267235 1 8718831990209624634 21424621 283 17894632552344187714 21756936 100 17676207991870625171 21781051 124 8214139703472854080 21792934 111 11314307278027105662 21792961 116 18202570578848810786 23559900 14 17703227442641609338 23569943 247 11021344549160774012 23576562 1 18268425926488894876 24771293 8 18333734589591630997 249057 3 18340488967183624816 3103668 31 17344617382182238110 335352 9 18202566211584027424 3633792 109 18272095946680214346 4169191 19 18410860932132794568 484989 97 17987513883084644963 5104073 3 12324777121781124548 54039377 194 12967126142844342909 5470011 282 13254795746617426440 57527306 92 17385437726620976117 5937810 71 18059862710407931337 6009941 240 17821734957203245730 6328613 192 18408042909753595746 9896288 288 7997431419729429423 9953998 17 12251901507971378697 999808 66 8358260332749852272 > 599.78 26.39 2.61 1.39 31.61 0.92 -0.02 -18.94 9.19 -1.27 0.42 -0.63 -0.46 0.27 > 1233.313 > 345.9 > 2 5 10 $$$$