128919 -OEChem-04242421273D 50 53 0 1 0 0 0 0 0999 V2000 8.5176 0.6226 -0.0797 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0725 1.9798 -0.9594 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1655 1.7457 1.2006 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 0.3818 0.1004 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5603 0.6877 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 0.7056 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 0.5119 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 -0.9644 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 -0.5003 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 0.3222 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 -1.2615 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 -0.8030 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 0.4762 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7193 -0.6380 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 0.2298 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5543 1.7266 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3538 -2.1227 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0944 -0.5115 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7033 0.7618 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2238 -0.0556 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9193 1.8708 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7154 -2.4080 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 -1.3747 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8785 -1.6203 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0784 0.8886 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 1.0488 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2435 -1.4760 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8422 -0.2239 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -0.0443 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 1.6753 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 0.7617 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2629 1.6155 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 -0.2014 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 1.5151 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 -1.0694 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3956 -1.7435 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -0.6691 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 1.0435 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -2.1313 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 -1.6115 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 1.2670 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9674 2.5989 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 -2.9585 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3663 2.8590 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0483 -3.4355 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7067 -1.6172 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4317 -2.6085 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5675 1.8576 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8387 -2.3416 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9048 -0.1122 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 42 1 0 0 0 0 17 22 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 128919 > 0.8 > 1 64 46 83 79 60 18 49 26 42 4 44 37 72 30 34 73 39 3 28 68 11 56 38 75 70 66 84 71 78 2 22 24 77 53 5 13 59 80 19 47 65 74 61 81 6 16 85 7 67 55 50 15 69 33 23 57 25 63 86 52 9 82 43 41 17 58 54 10 51 8 76 32 40 45 36 27 12 21 29 62 48 14 35 20 31 > 38 1 -0.34 10 0.14 11 -0.29 12 0.03 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 1.16 27 -0.15 28 -0.15 3 -0.34 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 6 0.14 7 0.27 8 0.41 9 -0.17 > 5.8 > 5 1 4 cation 6 12 15 17 20 22 23 rings 6 13 14 16 18 19 21 rings 6 18 19 24 25 27 28 rings 6 4 5 6 8 9 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001F79700000001 > 68.4956 > 25.4 > 10 15 18272932722183830791 10299344 5 18272933817273715007 10391435 84 17894631496004188179 11315181 36 18412546497393025425 11524674 6 17275100635942814503 11638347 137 17023178306840145810 11719270 70 18060415772829548894 12082328 90 18411698751894108421 13685833 64 18413671292665039299 13835254 42 17024019373011134588 13885169 127 18409449147061775889 14142895 15 18261678172580132540 14251764 18 17989485221522981255 14251764 46 13984661451711850873 14347424 109 9295283925077012942 14461889 52 18186801405043322330 14671636 106 18338797931586245631 14849402 71 18271809059607283497 14856354 85 16415755345790334893 14933364 13 18411417297764311277 15183329 4 16559029385115065629 15352257 5 18411138018128318699 15510794 2 18408323263459440435 15716309 27 18342455929113947751 1577012 14 17846770823634507855 15840311 113 18187369861656539660 15980000 95 15482951661546713699 16992787 43 17703504506455448120 17093844 174 17967814921788364941 17686467 74 17676489497255322613 18335252 98 18410294709335425458 18608769 82 18410574003107254587 20105231 36 17560807640601721071 20157964 124 18408886214325108126 21049683 271 18342176691167001656 21130935 74 18335421206026741635 21150785 3 18187365436800773233 21267235 1 18131352972928631563 21521721 280 18272931626619075482 21781055 127 14045197306626242131 21792961 116 18059009476092763749 220451 1 16988554697685673239 22149856 69 17560524997631250050 22224240 67 17312821576022370435 232437 2 18334013874773148170 23424782 7 18334577957679732603 3178227 256 17918274251027315467 335507 130 18336546105010421479 3418910 222 18409741659562112549 34797466 226 18114183030004760094 3552219 110 17846508023587304009 4073 2 18259989287970220795 4098825 35 18410011014156087065 4149490 64 18334572409505899762 4325135 7 18259985985435086989 5265222 85 18341328968007609903 5758199 1 17749108876729857331 59682541 35 18408888464513509467 5969126 39 15430031046822946063 6394761 36 12103848959881601145 67123 10 18408604773017006823 9953998 17 18335143077767901553 999808 66 18335426768811022363 > 549.42 30.3 1.96 0.88 6.28 0.26 0.08 -1.06 1.44 -1.37 -0.12 -0.03 -0.18 1.28 > 1201.448 > 300 > 2 5 10 $$$$