60192882 -OEChem-04242419373D 62 66 0 1 0 0 0 0 0999 V2000 -6.9995 -3.0155 -0.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9894 1.8902 -1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6955 0.3867 0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 1.0314 0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1326 -2.7714 0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4903 -0.3441 -0.0733 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0199 -0.1162 -0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4863 -0.0297 1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 -1.7256 -0.4726 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5298 1.1500 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1545 -1.3482 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 -2.6070 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4285 -1.9773 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 1.9962 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 -1.2600 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -3.7206 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 3.2390 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -2.3804 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 -3.6100 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 4.2178 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4707 -2.2626 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 4.1758 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 5.1721 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 5.0880 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 6.0843 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 -2.1634 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 6.0422 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 -2.0451 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 -0.8728 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 -3.1022 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 -0.7574 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -2.9867 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8722 -1.8144 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 0.4369 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 0.4216 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 0.1582 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -0.8703 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4808 0.2178 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 -1.7893 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 1.1411 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0791 2.0943 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4994 -3.7128 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0510 -1.0865 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4496 -2.2694 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -0.3139 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 -4.6933 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 2.9671 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 3.7051 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 -4.4936 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9041 -3.1547 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 3.4357 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 5.2140 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 5.0550 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 6.8270 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 6.7522 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 -0.0430 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 -4.0224 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 -3.8102 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9552 -1.7922 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4262 1.4170 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4789 0.3683 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5790 -0.3156 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 50 1 0 0 0 0 2 14 2 0 0 0 0 3 31 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 35 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 26 3 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 60192882 > 0.8 > 1 15 18 3 8 7 5 2 20 11 4 14 10 12 21 19 9 6 16 17 13 > 46 1 -0.68 10 0.3 11 -0.14 12 0.1 13 0.28 14 0.57 15 -0.15 16 -0.15 17 0.2 18 0.07 19 -0.15 2 -0.57 20 -0.14 21 -0.07 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.07 27 -0.15 28 0.07 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.28 4 -0.66 42 0.4 45 0.15 46 0.15 49 0.15 5 -0.87 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 7 0.44 9 0.37 > 6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 5 4 6 7 8 10 rings 6 11 12 15 16 18 19 rings 6 20 22 23 24 25 27 rings 6 28 29 30 31 32 33 rings 6 5 6 7 9 11 12 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396787200000001 > 104.6876 > 56.05 > 100830 39 18194684766365912174 10771551 21 17972907979364730412 10937287 8 17257089264356172612 10951579 204 18194984950573801062 11059845 2 17326305764152682770 12522641 126 17981033434828838087 13561361 72 18340758261954987432 14394314 77 18338239263250501249 14415361 192 17386825310052655444 14937079 2 18339080505968939491 15198563 99 18339078173152520917 15320467 1 16177071501722269324 15400415 2 17257370740383500804 15419008 145 18337377242604456978 15439362 3 18121213449524712349 15927050 60 17548702237172176967 15961568 22 18412826897968594038 16067690 210 18187643566625669682 16992787 43 17906446629103665941 16993438 75 17975140833739704864 17627616 140 17832150793993482460 19246450 95 17399495850904310346 21057603 95 18341058484812305841 21344244 246 17980748661438732455 21792965 270 18120098539579584699 21796203 349 17903401170450086617 21927370 108 18338533975496429131 23516275 100 18339355384018854008 23516275 137 17611483208176832249 24771750 20 17831586739837399079 25019877 29 17131836486260853663 3418910 222 18336840787881855740 4197921 191 18260831476124445150 4487111 67 18193556658613680136 469060 322 18269006305783425275 50677037 204 18411984663455874672 550186 72 18337393725322329252 653340 110 18193555572013133036 > 672.13 16.05 9.17 0.96 25.36 18.9 0.12 -17.25 1.08 -2.04 -2.23 -0.41 0.54 0.2 > 1468.64 > 362.5 > 2 5 10 $$$$