70043666 -OEChem-04262406173D 40 43 0 1 0 0 0 0 0999 V2000 0.7547 0.9881 -1.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0776 0.7062 -0.2337 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4091 0.1773 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -1.3290 -0.7754 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3545 -2.6281 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -2.7277 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -1.4632 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -0.2463 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 -0.0760 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 -1.2575 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 -1.3015 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 0.0774 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -0.3037 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8632 -2.2842 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0526 2.0744 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 0.8747 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 2.8193 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 2.1894 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 1.0145 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 -0.6688 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 1.9145 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1912 1.4502 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 -1.2838 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -3.5051 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 -2.6587 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -3.5773 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 -2.9168 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 -2.2919 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -1.0712 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 -3.1130 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5337 -1.8686 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 -2.6915 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 2.5069 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2815 0.4194 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1683 3.8809 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 2.8130 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 1.3514 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -1.6824 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8578 2.9460 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 2.1122 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 20 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 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 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 70043666 > 0.6 > 5 1 25 22 14 27 8 24 18 11 21 9 7 26 13 2 12 3 23 19 15 17 6 4 10 16 20 > 29 1 -0.57 10 -0.18 11 0.14 12 -0.2 13 -0.14 14 0.18 15 -0.18 16 -0.11 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 0.16 21 -0.15 22 0.16 3 -0.62 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.06 40 0.15 6 0.18 7 -0.18 8 -0.24 9 0.59 > 2.6 > 7 1 1 acceptor 1 2 cation 1 3 acceptor 5 2 7 8 10 12 rings 6 2 12 15 16 17 18 rings 6 3 13 19 20 21 22 rings 6 4 5 6 7 8 9 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 042CC81200000005 > 51.1444 > 35.702 > 10319926 262 18409719656881693338 10366900 7 18271795809759164961 10411042 1 17690279730293100599 10646746 165 18411702067255173052 10670039 82 18262810669783725356 11273773 46 18055649326543161806 11370993 70 18339638945367637785 11595378 159 17168419359661784692 12107183 9 17973713684947761090 12173636 292 18269263716158732622 12363563 72 8214136408520599088 12390115 104 18270977789966234896 12403259 415 18271817821281843118 12507560 40 18412546539472234202 12596602 18 16805328824442751160 12633257 1 18189884323693230042 12892183 10 18186802499774802754 13140716 1 18263362482296279179 13402501 40 18341611495087764873 14178342 30 18186811257540017111 14341114 176 18335989683729303056 14341114 328 17603866711011158176 14420673 8 18191023409619838578 14787075 74 18272641321627408433 15196674 1 18411418423393766034 15209294 21 18408040693191742080 16945 1 18117577149607144423 17834072 32 18341330015789362224 17980427 23 18261115201204473237 1813 80 16298390136929475462 18915476 22 17345769489905082567 19784866 170 18410016511381585061 20374829 77 9151166545876745797 20510252 161 18341897415328804987 21033648 29 18130496513795737400 21065198 57 18410011009824150866 21065199 12 18410292531997866762 21250096 35 10809346628916778412 21279426 13 18270971120578389246 21756936 100 18271795874531788524 23227448 37 18342452660026462205 23402539 116 18269268131559478551 23557571 272 18411707607852850675 23559900 14 18127130780002139478 350125 39 18339365274610313017 474 4 18128251195056052721 5104073 3 18335134289589685466 5265222 85 18268722778629771142 633830 44 18130501929601577052 7808743 9 18339357595546618832 90316 7 17385719158500294965 9709674 26 18268995293587783839 9981440 41 18409727327313475875 > 436.92 10.11 3.1 0.94 7.7 0.13 0.05 -5.27 -2.42 -2.41 0.07 0.03 0.09 1.06 > 969.183 > 232 > 2 5 10 $$$$