70387976 -OEChem-03282413553D 43 44 0 1 0 0 0 0 0999 V2000 -1.7189 -1.6879 1.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 0.1046 0.4411 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 1.1794 -0.9306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -0.0440 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4374 0.9593 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 -1.1450 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 1.5371 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 -0.5626 -1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5615 0.4379 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -0.6493 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -0.2508 1.1468 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0359 0.2350 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 0.2550 2.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 -0.6605 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 1.6022 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 -0.1421 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -2.1324 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 2.0193 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 -1.0549 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 0.4826 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7759 0.4752 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 1.7769 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 -1.8122 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -1.7697 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 2.1549 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2044 2.1962 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4752 -1.3719 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 -0.0668 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3762 0.8850 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0222 -0.0881 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 0.9766 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 -1.3411 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 -0.0067 3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -0.1859 3.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 1.3428 2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 2.3358 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -2.4503 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 -2.7394 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 -2.4036 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 3.0749 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6758 -1.7029 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 -0.4777 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 -1.6603 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 31 1 0 0 0 0 3 16 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 70387976 > 0.8 > 7 45 35 5 37 43 2 28 12 15 30 36 26 27 6 22 29 20 21 33 39 32 11 23 38 14 17 42 1 24 44 16 34 19 13 4 3 10 9 41 31 40 18 8 25 > 16 1 -0.57 10 0.57 11 0.44 12 -0.14 14 -0.14 15 -0.15 16 0.17 17 0.14 18 0.16 19 0.14 2 -0.73 3 -0.62 31 0.37 36 0.15 4 0.06 40 0.15 > 5.2 > 5 1 1 acceptor 1 2 donor 1 3 acceptor 6 3 12 14 15 16 18 rings 6 4 5 6 7 8 9 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0432090800000007 > 38.5878 > 25.372 > 10447042 23 16487253253706964988 10498660 4 17458336464217905045 10670039 82 16298666071424787398 11128504 68 18410006659153993085 11543360 7 18341047514441821467 11796584 16 16845572011202932935 12363563 72 15339123458927472555 12670546 177 18341892991660020789 12707595 3 15985103045747155753 12730499 353 18041006141208416851 12892183 10 8574440794223086486 12969540 114 17313374635251619471 13167823 11 18202561795893514831 13544653 18 12607405489998936451 1420 369 12679464200939539757 14251751 18 16415185806766192503 14341114 328 11674882186338426957 14366163 111 18186516596797267525 15183329 4 18411420570487095558 15188451 53 12319444494787042733 15210252 30 17458633336821957212 16752209 62 16988288572890273811 17349148 13 14261351375319662125 17834072 33 18411697703642169109 1798214 20 17275105024523131822 1813 80 16809234114094006474 18186145 218 17675927620499912544 18222031 100 14549023182474460112 193927 3 14548742841215874839 19784866 170 14273734032274535963 19784866 240 16845579686077472918 19862831 5 18409449184846030833 200 152 17846786199917736938 20369508 70 16773505638025017882 204376 136 15502374530467612073 20645477 70 18202569471126712246 20671657 53 16128654171689442803 21250096 35 16702302330125300846 21756936 100 13551771689753689110 21864079 5 17895744102908173421 221357 26 18408601431453855829 22224240 67 10879696660428167494 22289505 5 18260543386148681596 22393880 68 18410295856434877342 22646028 28 15195570121267081663 231179 274 17022615390386703620 23402655 69 18408606984999075916 23557571 272 17824831271766764403 23559900 14 17631718457154976689 2637199 183 18113617859184079171 29717793 49 17775007868748064964 3004659 81 18060139800058936950 3009799 131 18334300847476478102 3060560 45 18409731768583920726 312423 11 14835848451379765451 314173 85 14045748118453621019 32948 21 17917990555868907009 3472631 163 16660928888719823486 4028521 119 17749384884302844765 44062 13 16988553641814626775 474 4 17385726945086137061 5281201 14 18410860992109544180 543358 83 18339647737350256970 5924683 9 7781508210350669865 633830 44 17822010938436599773 7808743 9 14996863111757632798 960060 61 18202845461087190492 9841814 1 15913319217446833658 > 375.18 11.96 1.79 1.52 6.48 0.03 -0.71 -0.17 6.69 -0.97 0.15 -0.25 0.02 -0.29 > 774.024 > 213.7 > 2 5 10 $$$$