59959435 -OEChem-03192410003D 42 44 0 0 0 0 0 0 0999 V2000 -1.7266 -2.0342 1.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -0.5653 1.2328 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 0.2587 1.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5417 -1.3635 -0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0452 -0.3312 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 0.9897 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 1.3793 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 -0.0177 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 1.8142 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 -0.8884 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 -1.1176 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2336 1.5189 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 0.4681 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3723 -0.5780 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -0.0688 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0672 -0.7212 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5456 2.2522 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3896 0.7378 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8251 0.7943 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 -1.2581 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9719 -1.5842 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1534 1.4078 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 -1.0927 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9268 2.8307 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 -2.1446 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2717 2.5430 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 2.4824 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 3.2455 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 1.9275 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2981 1.1691 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 1.7208 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 -1.9540 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 0.8436 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 -2.5146 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0269 0.9185 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4056 1.7654 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 2.2902 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1991 -2.0531 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1549 -1.1894 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5399 -0.3417 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3925 -0.9725 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5306 -2.3184 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 8 2 3 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 9 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 18 2 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 59959435 > 0.6 > 2 4 6 3 1 5 > 33 1 -0.57 10 0.48 11 -0.15 12 -0.15 13 -0.14 14 0.1 15 0.1 16 -0.14 17 0.14 18 -0.15 19 -0.15 2 -0.49 20 -0.15 21 -0.15 22 0.14 23 0.14 24 0.15 25 0.15 26 0.15 3 -0.46 30 0.15 31 0.15 32 0.15 33 0.4 34 0.15 4 -0.9 41 0.4 42 0.4 5 0.09 6 0.03 7 -0.12 8 0.44 9 -0.18 > 2 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 6 13 15 16 19 20 21 rings 6 5 6 11 12 14 18 rings 6 5 6 7 8 9 10 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 110 > 0392E88B00000002 > 101.5355 > 40.626 > 10498660 4 18114457864535068364 10670039 82 17603868845636148476 11719270 70 18271802403309904918 12011746 2 18412543206292737103 12236239 1 16805316682590908043 12516196 113 18060135457546346168 12596602 18 13829838119798515958 12616971 3 13830125118203116873 12633257 1 14476953510703587781 12788726 201 18339637832855460424 12954195 1 18270965618224363305 13402501 40 18413389838920559166 13533116 47 16271924922272173642 13668630 136 17346604054101843286 13685833 64 18059858385143007887 14528608 73 18113335306223376436 14573314 32 18411417297748448053 14790565 3 17545881530291010573 14840074 17 17346598581938858021 15082195 135 18189069702274739036 15131766 46 14977387522836239305 15183329 4 18339643343292719203 15348495 7 9150878486519816702 15537594 2 16988837285290781910 15575132 122 16877938287866473869 15961568 22 17968380160680573468 17870717 6 18411141316419946495 1813 80 14836123256467476640 200 152 17346881130715180616 20645477 70 17917716769163341614 20871999 31 18335703801841801033 21267235 1 18336265734932341595 21637258 2 16271922680093406310 22061861 79 17918273138646259518 221357 26 18341891887579463176 2215653 11 18272079488170214637 2297311 6 18411419506036929845 23522609 53 17130733705877920729 23559900 14 18340199795024490512 2767999 5 16008746918253142748 2838139 119 14273451487671887543 2871803 45 18412266117057942746 3004659 81 18041274358296395914 335352 9 18335129918141003405 3472631 163 17023193759889883526 34797466 226 18341054103048566084 351380 3 15410892950964999822 4325135 7 18409166645234518868 46194498 28 18337389443514768292 465052 167 16702303476976410860 5283173 99 18335419015445643108 542803 24 16008751303583530688 56616090 284 18342740680512122472 > 452.52 15.62 1.96 1.1 4.07 0.31 -0.03 -2.89 -6.44 -0.17 -0.09 0.45 -0.2 1.37 > 991.467 > 245.7 > 2 5 10 $$$$