238684 -OEChem-03282406243D 54 58 0 1 0 0 0 0 0999 V2000 -5.4391 1.2141 -0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 -0.3581 0.6203 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 0.8757 0.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 0.5641 -0.2252 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3426 -0.6922 0.3330 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9650 -0.9436 -0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0518 0.2928 -0.0261 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4217 0.4727 0.5033 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1613 1.7789 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 0.1224 -0.5913 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4074 -1.7778 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 1.6191 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7381 -1.0471 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -2.2150 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 0.5124 -1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -1.2763 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 -2.4597 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 1.3470 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 0.9880 1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 0.1565 -2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 -1.4744 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 0.9646 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -0.3425 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 1.6785 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 -0.5525 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -1.0878 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 0.3556 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 1.9118 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 2.6993 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 -2.5834 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 -2.2296 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 1.6948 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.4760 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4595 -1.2899 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1809 -1.3872 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 -3.0850 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 -2.1392 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 0.3826 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 -0.3032 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7185 1.4444 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 -2.6690 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 -3.3649 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8801 1.7159 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 2.1852 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 2.0670 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4220 0.8436 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 0.4846 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 -0.0352 -2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 -0.5933 -2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 1.1325 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1545 2.1433 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 -2.4571 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 2.7447 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 -1.1513 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 2 54 1 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 53 1 0 0 0 0 M END > 238684 > 0.6 > 1 > 16 1 -0.68 10 0.14 16 -0.28 17 0.14 18 0.18 2 0.3 21 -0.11 22 -0.18 23 -0.2 24 0.14 3 -0.71 51 0.4 52 0.15 53 0.15 54 0.27 8 0.28 > 1.6 > 9 1 1 acceptor 1 1 donor 1 2 donor 1 3 acceptor 5 2 3 22 23 24 rings 5 4 5 8 11 13 rings 6 10 16 18 21 22 23 rings 6 4 5 6 7 9 12 rings 6 6 7 10 14 16 17 rings > 24 > 6 > 0 > 0 > 0 > 0 > 1 > 2 > 0003A45C00000001 > 85.595 > 45.861 > 10 15 18113902675418772144 10366900 7 17775557633399787913 10675989 125 16746183585982957333 11132069 177 18260838089903991543 11578080 2 16445579456084476231 11796584 16 13767924619922041393 12011746 2 18410857655558018316 12107183 9 17761208821883923544 12236239 1 17846494803840827253 12403259 415 18261110721168493732 12403260 363 18267300030998169719 12403814 3 17676209078855767517 12507557 5 18259984881533760621 12596602 18 17530963613895628512 12633257 1 18411411834982811224 12788726 201 16988289655512177009 13140716 1 18264775547858090120 13224815 77 18411984650228009519 13402501 40 18409728473594723440 13675066 3 17822296773052866747 13685833 64 8934994889155189421 14178342 30 18335432227044379957 14223421 5 18266178335748206918 14341114 176 18409452466564963720 14341114 328 18131350799801871432 14787075 74 18341889731537334266 14790565 3 18265903630099488172 15163728 17 15193902038375599905 15188451 53 15792304816384521635 15196674 1 18410011039567110050 15209294 21 18272938223561942793 15788980 27 17458345242967585973 17349148 13 17676212381042117652 17980427 23 18187367683063245501 1813 80 16660362571981397558 19489759 90 16226040085583409061 19784866 170 18410295808725474054 19862831 5 11887953241876288662 200 152 18272925038497595327 20715895 44 17970620801889284829 20871999 31 10231763279182811619 21033648 29 18115288043027479372 21267235 1 18335709351045159362 21756936 100 18058721550703240300 21859007 373 17243003558964827645 22182313 1 17968936358010936207 23402539 116 18342731953143903813 23557571 272 17988365982810202191 23559900 14 18341332206766210038 26918003 58 18333167263034489737 2838139 119 17346310544811437464 296302 2 18202846547756263559 335352 9 18411417311509101910 34797466 226 15626224662434025545 34934 24 18411978032110680791 350125 39 18267305520330390259 3545911 37 18409730651280188428 3633792 109 18268705014534673853 3680242 22 18336833009021051160 392239 28 18411984667207568504 4325135 7 18059852909149545535 474 4 18343866619110632968 474229 33 18410853291307074262 5104073 3 18409170986971890419 542803 24 17489872634971410360 59755656 215 18338239263087165942 633830 44 18060142007286881878 9709674 26 18340488842012479399 > 478.08 11.51 2.13 1.21 3.65 0.7 0.33 -3.33 -3.64 0.08 -0.12 -0.71 -0.26 0.11 > 1049.839 > 259.1 > 2 5 10 $$$$