60429824 -OEChem-04252408443D 39 41 0 0 0 0 0 0 0999 V2000 6.6455 -1.2274 -0.5665 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 -1.3134 1.5252 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 0.5434 0.6754 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 -0.1327 0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 1.1528 0.9294 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 0.9188 -0.9659 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 0.8904 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 -0.3368 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 1.7866 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8816 -0.1451 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 1.1568 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 -1.5961 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 -1.1540 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 3.1939 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 0.5627 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 -2.6146 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5970 -2.3947 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 0.5598 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 -0.2433 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 1.0091 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 -0.1477 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 -0.5970 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 0.6554 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 -0.5269 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 0.7461 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 2.2367 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 1.5724 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 -1.7842 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7080 -0.9839 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 3.2992 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 3.5730 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 3.8301 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3088 -3.5879 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3123 -3.1999 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 1.5048 -1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 -0.6295 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 1.6354 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 -1.2234 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 1.0102 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 15 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 60429824 > 0.8 > 1 23 17 22 14 13 11 8 10 15 3 16 20 24 2 26 18 19 12 25 7 5 9 4 21 6 > 33 1 -0.34 10 -0.15 11 0.24 12 -0.15 13 -0.15 14 0.18 15 0.57 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 1.16 27 0.27 28 0.15 29 0.15 3 -0.34 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.03 6 -0.55 7 -0.18 9 -0.33 > 5 > 7 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 5 5 7 8 9 10 rings 6 18 19 20 21 22 23 rings 6 8 10 12 13 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039A160000000001 > 48.4878 > 35.613 > 10 15 17418373623147789100 10319926 262 18202273693539757880 10595046 47 18408044035109159444 10912923 1 18261120677013864772 11315181 36 18408323298277965341 11524674 6 16988844994905297751 11545043 162 18131346406034484048 12107183 9 17760366595781874593 12166972 35 18335142007804710336 12236239 1 18187368739614864549 12516196 113 18261110786025792244 12596602 18 18342737412596164840 12616971 3 17967823746748841805 13167823 11 18407762538346070679 13288520 33 18333731330053714101 13583140 156 17560792204557564037 13668630 136 17022621991830734659 13862211 1 17458058249522149186 14211702 104 18334022695813444314 14251751 18 18272369801767406314 14251764 18 17967814968821885068 14844126 61 18341896320903656099 14849402 71 18338237201999515264 15183329 4 17530685416232243442 15188451 53 18342452681912787927 15250474 111 18335982046950786447 15326921 28 17978786810129757937 15348495 7 17560795571896352746 15716309 27 18333731320973266450 15788980 27 17458344126175914564 17349148 13 17676207978542480996 17780758 139 18412542111582543573 17844677 252 18272938236457842512 17857418 61 18186799188338796638 17913733 40 16343708716007601862 18222031 100 16588020230196592964 18927931 339 18343584053781993535 19377110 9 18336548317135330564 20028762 73 18260545632759897306 21033648 29 16200145448530171289 21130935 74 18336824200708168114 21267235 1 18041005045901825294 21315759 148 18130791140225993614 21585481 151 18194959644458103218 21709351 56 17458059352553551157 220451 1 18262241028218144802 22061861 79 15285355120036966186 2303208 19 17274834540668353948 23081809 10 17822016393688702636 23402539 116 17676204658643713245 23466295 7 15938402471301857995 23522609 53 17825418244100676364 23559900 14 18268140037082557569 23569943 247 17606953994002877002 314194 84 17313100805384994848 351380 3 18113335323171247431 3663271 9 18411417306960992128 397830 11 17774147024595583034 4015057 19 16878235258663824869 4169191 19 13398041238249804530 5104073 3 18201442522963422185 5283156 175 18333169483859616331 531348 171 17604137122077969149 5364581 5 17488165187908238024 559249 180 18333448742960100639 67856867 119 18336266854848596580 7495541 125 18272651289829855736 > 456.26 17.73 2.34 1.15 18.84 0.36 -0.06 -7.47 3.74 -4.53 0.18 0.64 0.06 -1.63 > 999.85 > 248.8 > 2 5 10 $$$$