320930 -OEChem-04252405303D 36 39 0 1 0 0 0 0 0999 V2000 -0.7219 -2.9407 -1.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 -1.7480 0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 2.4709 -0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1692 -0.2830 1.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8583 0.9124 1.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 2.3281 0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -2.0807 -0.5156 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0716 -0.6367 -1.0925 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9393 -2.0503 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3627 -0.0925 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 -0.8866 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 -2.5963 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 0.1292 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 -0.4530 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 1.0314 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 -0.5588 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 1.4477 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 1.3654 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 0.2850 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7098 0.5775 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 2.1785 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 1.6006 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 -0.6634 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 -1.8459 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 -2.9730 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -3.5928 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 -2.7240 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 1.6405 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1861 -2.9360 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -1.1748 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 1.9225 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 3.2001 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 2.3882 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 0.3759 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0376 1.8589 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4412 3.2156 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 29 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 18 1 0 0 0 0 3 33 1 0 0 0 0 4 19 1 0 0 0 0 4 34 1 0 0 0 0 5 20 1 0 0 0 0 5 35 1 0 0 0 0 6 22 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 21 2 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 19 22 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 M END > 320930 > 0.6 > 1 2 > 31 1 -0.68 10 -0.14 11 -0.14 12 0.28 13 -0.14 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 -0.15 22 0.08 28 0.15 29 0.4 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 35 0.45 36 0.45 4 -0.53 5 -0.53 6 -0.53 7 0.28 8 0.29 9 0.14 > 0.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 5 7 8 9 10 11 rings 6 10 11 15 16 18 20 rings 6 13 14 17 19 21 22 rings 6 2 7 8 12 13 14 rings > 22 > 2 > 0 > 0 > 0 > 0 > 1 > 693 > 0004E5A200000001 > 71.7683 > 56.162 > 10871710 139 17616266109505913685 10948715 1 18411133636591270138 11370993 70 18408599245304751049 11640471 11 17846771880343778415 12035758 1 18268429040999970010 12251169 10 18041000673651426721 12363563 72 10953451946841257801 12390115 104 18124045769586749996 12633257 1 18040158409221668609 12670546 177 12391508689588097064 12788726 201 17693384751134539575 12892183 10 17822012037958770953 13134695 92 17762052147176411535 13140716 1 18334847342956390842 13544653 18 10953456340677067428 13583140 156 17241028964270723525 14026960 21 18335145297390339177 14223421 5 18261403234416948059 14790565 3 17970356038862717292 15209294 21 18195521713473125936 15342168 16 18272377468621743705 1601671 61 18263089833983173046 16945 1 18187370947254662255 1813 80 12901550113279094899 18186145 218 18130515132362660671 20157964 124 18267017264096535957 20361792 2 12324242797341684371 21452121 103 18264493888904739081 21475661 188 18044649802779349965 21524375 3 18341053011931654927 21713013 43 11959730456376161097 21731228 192 18409732897447980851 21756936 100 18124317361991470948 23184049 59 18336538309934968158 23419403 2 15363291600885708171 23559900 14 18122065304252666963 2748010 2 17903623104300518518 2838139 119 15697419140434682232 474 4 18342173307048445217 49207404 50 18261127252777119329 495365 180 18198328573089800149 5939293 188 18046903779808586092 633830 44 17631748062364586613 7097593 13 17968370247399207056 7364860 26 18269002989699523959 7808743 9 18195813101065803928 7970288 3 11314305065997895905 81228 2 17621324962341891015 84936 31 17773035259015200623 90316 7 16805322163407385333 9862522 239 18262222400307023212 > 417.53 7.49 2.91 1.25 0.88 0.73 0.03 -5.65 3.39 -0.51 -0.67 0.28 0.14 0.08 > 948.415 > 218.5 > 2 5 10 $$$$