53558301 -OEChem-03282405353D 33 35 0 0 0 0 0 0 0999 V2000 1.1462 2.3312 -0.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0501 1.5831 -0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -1.0043 0.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 0.4513 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 -0.8182 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 0.0178 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 1.4315 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 0.5621 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 -0.5770 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 -1.9555 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 -0.2190 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 -1.8369 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 2.9192 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5927 -0.4426 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 0.3603 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 -1.0230 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 0.1357 1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 -1.2476 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 -0.6682 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 1.5326 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 -2.9458 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 -2.7333 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2252 3.1184 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 2.9913 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8488 3.6841 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 -0.2084 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9240 0.3526 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0845 -1.3657 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 0.9839 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 -1.4781 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0599 0.5857 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 -1.8731 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1413 -0.8432 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 53558301 > 0.6 > 1 2 > 27 1 -0.57 10 -0.15 11 0.09 12 -0.15 13 0.3 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 0.15 21 0.15 22 0.15 29 0.15 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 4 0.12 5 0.18 6 0.36 7 0.63 8 -0.15 9 -0.14 > 1 > 5 1 1 acceptor 1 3 acceptor 6 11 15 16 17 18 19 rings 6 2 3 4 5 6 7 rings 6 4 5 8 9 10 12 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03313C1D00000001 > 60.8606 > 25.401 > 10 15 18201140141150940626 10319926 262 18195505040726295930 11132069 177 18412263934713357395 11543360 7 14851891399517678563 116883 192 18411423907719109828 11833330 49 18261109655964441149 12032990 46 18411421721533120791 12236239 1 17313384496554416698 12553582 1 18334285479202791323 13140716 1 18264772232554697027 13288520 33 18409731755081690679 13675066 3 18201155546159666867 13862211 1 18408599271359501747 14115302 16 17821732762052645335 14386348 63 18343303660678326126 15099037 51 18408603673911768967 15196674 1 18337673139173686715 15536298 74 18340206413505426104 15848700 24 18412259557988663174 15885798 251 18408604785896737905 15961568 22 18261673796399510644 16752209 62 18187358788349543993 16945 1 18335984186012785037 17357779 13 18339626898042486165 17492 89 17979355584084855135 17804303 29 18412263938902940137 1813 80 17822012020931837172 18186145 218 17459180936371746975 19141452 34 18059574724023019895 200 152 17203605978181743983 20028762 73 18199190775301949479 20374829 77 18408884053223510523 20510252 161 18271523087519803841 21033648 29 17560223765461683873 21065201 7 18337670798617158994 21267235 1 18408612478394343579 21279426 13 18193835934382220359 221490 88 18118131504750777211 2297311 6 18411991238818598542 23366157 5 17751922673025221828 23402539 116 18343294877886813983 23536379 177 15285352908260716439 23557571 272 18271251521607346044 23559900 14 18340769213905106070 23845131 108 17333665877482514049 26918003 58 17703790327469316354 2748010 2 18265328594054763733 2871803 45 18410012105019874686 3004659 81 18113622308749085862 314173 85 18411987965963789665 335352 9 18409449198553677207 4325135 7 18260550056966056676 4340502 62 14764635231017029573 43471831 8 18188768327696817290 474 4 16806466875729823036 5104073 3 18266466588921783131 59755656 215 18337108960670384047 68521 5 18335420140879828013 69090 78 17989200456063706590 7364860 26 18196936788890318264 77492 1 17240769432962286700 81228 2 18264222338890626121 9709674 26 18119812662467136251 9971528 1 18343301495814043492 > 375.18 10.16 2.21 0.83 1.22 1.34 0.04 -4.05 0.83 -1.26 -0.29 0.77 -0.06 0.66 > 824.485 > 202.4 > 2 5 10 $$$$