60193492 -OEChem-04162416433D 62 66 0 1 0 0 0 0 0999 V2000 -4.3169 -4.7629 1.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 1.7177 0.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6318 -2.2561 0.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 0.3597 -0.5109 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 -3.7314 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 -1.5936 -0.1390 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8070 -0.8677 0.3014 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1711 -1.2610 -1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 -3.0886 0.1697 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7044 0.1861 -1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 -1.7024 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 -3.0840 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3021 -3.3624 1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 1.5775 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -1.1208 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -3.8240 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 2.7771 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 -1.8752 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 -3.2259 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 4.0192 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 -1.2582 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 4.7790 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 4.4169 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 5.9367 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 5.5746 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2415 -0.7396 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 6.3345 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -0.1224 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 -0.8936 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 1.2697 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 -0.2728 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 1.8905 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0234 1.1193 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -2.9161 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9553 -1.1128 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -0.6083 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1807 -1.3830 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 -1.8906 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9396 -3.5606 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5566 0.8692 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 0.4140 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -4.7345 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2531 -2.9478 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4915 -2.9397 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 -0.0696 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 -4.8858 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8279 2.8890 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 2.6235 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -3.8299 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -4.9166 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7457 4.4787 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 3.8323 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 6.5280 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 5.8840 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 7.2356 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 1.8857 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8432 -0.8668 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9326 2.9744 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9942 1.6027 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 -3.9915 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6493 -2.7267 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 -2.5907 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 50 1 0 0 0 0 2 14 2 0 0 0 0 3 29 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 35 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 26 3 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 60193492 > 0.8 > 1 18 6 10 21 8 24 27 13 30 15 11 26 19 3 16 23 20 29 22 25 9 17 14 7 5 4 12 2 28 > 46 1 -0.68 10 0.3 11 -0.14 12 0.1 13 0.28 14 0.57 15 -0.15 16 -0.15 17 0.2 18 0.07 19 -0.15 2 -0.57 20 -0.14 21 -0.07 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.07 27 -0.15 28 0.07 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.66 42 0.4 45 0.15 46 0.15 49 0.15 5 -0.87 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 7 0.44 9 0.37 > 6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 5 4 6 7 8 10 rings 6 11 12 15 16 18 19 rings 6 20 22 23 24 25 27 rings 6 28 29 30 31 32 33 rings 6 5 6 7 9 11 12 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967AD400000001 > 107.6127 > 56.056 > 100830 39 18409725163208867372 10439779 11 17834663904302391818 10937287 8 17834673790805852205 10951579 204 18339656564573973356 11059845 2 17832393455925363522 12293681 160 18118939461888676111 12788726 201 18194945384759406767 13974486 27 18125447664620320940 14363568 33 17832710449643366161 14394314 77 18412263948068290365 14415360 78 17613711514445139340 14790565 3 17618784660958313052 14937079 2 18122067761448889247 15320467 1 16754374913571571164 15400415 2 17834674895235816488 15419008 145 18336809967619072608 15419008 47 18130221679244758856 16067689 134 17617662056204646050 16992779 147 16830107096448790649 16993438 75 18337115549202834216 18393751 57 17976834086216169545 19611394 137 17754182199506412474 21796203 349 17830206797268876027 22956985 138 16816032806858899731 3418910 222 18189065351346468756 4144715 1 18338242540638316586 469060 322 18266479752480093843 4756261 7 18125744313636874209 508706 21 18268427945587533078 550186 7 18272374153080870454 550186 72 18410855490488611374 5776283 40 17331136996221374982 6201320 215 18341319077610596320 6371009 1 17760620604358720493 653340 110 18411693254431200728 6700243 42 17913524404182548340 79837 15 18265054622053785176 9980921 221 18337973207744506132 > 672.13 13.87 9.59 1.13 31.55 14.86 0.03 -5.5 0.72 -12.57 2.25 -1.43 -0.4 1.52 > 1469.69 > 361.9 > 2 5 10 $$$$