52906554 -OEChem-05082406523D 41 44 0 1 0 0 0 0 0999 V2000 -0.2587 0.5234 -0.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 0.9976 -0.8206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 -3.1094 -0.9635 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -1.2587 0.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -0.9650 0.8879 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 0.6400 -0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 -0.2492 0.5154 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 -0.9614 0.8729 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 -1.2779 1.1835 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4834 -0.4674 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 -0.7162 2.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 -0.4777 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4453 0.8946 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 -2.1971 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0911 -0.1187 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7175 -0.1635 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -2.0763 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 -1.0998 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 0.9341 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 1.8938 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4958 -0.1527 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5201 1.8445 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1965 0.8403 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 1.9559 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8904 2.6949 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5089 2.0719 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 -2.3188 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 -1.2312 2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 -0.8431 3.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 0.3581 2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -1.7942 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3459 1.1847 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2949 -2.8039 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 -0.9998 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 2.6721 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0307 -0.9287 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0899 2.6026 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2835 0.8284 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 2.1499 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2454 3.5718 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4200 2.2591 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 16 2 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 52906554 > 0.8 > 1 38 8 32 31 30 44 49 25 41 15 7 23 35 42 16 43 28 45 46 17 29 48 26 9 11 14 3 39 50 6 2 47 21 13 22 10 34 4 37 33 51 36 19 27 20 12 24 40 5 18 > 36 1 -0.57 10 0.57 12 0.25 13 -0.15 14 0.62 15 0.23 16 0.52 17 -0.14 18 -0.14 19 0.05 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.01 3 -0.57 31 0.37 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.3 40 0.15 41 0.15 5 -0.49 6 0.03 7 -0.51 8 -0.57 9 0.36 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 1 7 acceptor 5 2 19 24 25 26 rings 5 6 8 12 13 15 rings 6 13 15 20 21 22 23 rings 6 4 7 14 16 17 18 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 03274A3A00000001 > 56.4524 > 50.891 > 10 15 17530685428853401185 10692045 39 16660912306436526584 10835480 77 18410854335511907885 11069576 57 16915950556459537278 11181472 205 17201932436524160737 11409948 41 17059787598975560142 11497681 19 17843960580443635503 11796584 16 11167677451134006298 12633257 1 13045947918935140464 12661589 4 12246809716852464477 12730499 353 18342182171956052018 13150687 139 17418102040261438252 13402501 40 18334293192959176324 13540713 5 16843346505337750714 13685833 64 9583523118242591188 14251764 30 11455900147989843608 14461889 52 17531256075593621083 14681490 219 18131351899335391169 14739800 52 17895181182512991617 14767858 380 17060344032724951554 14840074 17 17275102821658966749 15183329 4 17846782905593743593 15238133 3 17313392279341236020 15348495 7 8213844982484433021 15961568 22 18259703389156180845 16079462 125 18334010592858705125 17980427 23 17532092868045315918 1813 80 14189289331410967730 18222031 100 14045738210122441635 18335252 114 18201718449427727620 19319366 153 17632289039134012294 19377110 9 15864075369162718289 20511986 3 17095791149833917451 20715895 44 18409167731819182944 21033648 29 17894921732028165699 21150785 3 17989201569261615325 21267235 1 12895069648571107213 21521239 73 16415214360404933212 23016692 55 13973967597035029393 23522609 53 16629705988786180225 23559900 14 18047184151422645147 25122255 55 10879988090796529549 2838139 119 18336539534322628284 2916195 48 18187364333379124513 3459 39 17168410632314307925 3472631 163 18040436624492371764 34797466 226 18271811202963957079 44249763 50 18340196513658296421 46194498 28 18129945550890187518 5104073 3 17168423754077727337 5109719 28 18041855007509590817 543368 44 18260545615927739237 59755656 215 18408601469976822224 6025842 7 18059860532758888990 6327066 14 18198623431770440292 653340 110 17314781893802311229 960060 61 17131828742344503907 > 492.55 18.96 2.61 1.44 14.46 0.04 0.41 -14.88 -4.1 -3.5 -0.68 -0.64 0.46 2.48 > 1087.557 > 263.4 > 2 5 10 $$$$