72675075 -OEChem-05092406173D 64 69 0 1 0 0 0 0 0999 V2000 3.2011 -2.5053 -2.1607 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4759 4.2801 1.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -4.8189 1.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5187 -0.2059 -1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 2.2830 0.9465 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 -1.8325 0.3982 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2318 -2.4240 -0.2732 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 0.2111 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 1.3063 1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 1.3301 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 -0.7269 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 -0.6090 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -2.7573 0.3444 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0327 -1.9481 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 4.3256 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 3.6512 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 -0.2305 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 4.2957 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 5.8721 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 -2.5191 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 -1.3988 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 5.7052 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -3.7020 1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 0.9686 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4969 -1.4220 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 -1.7675 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6009 0.9574 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2091 -0.2212 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 -1.8035 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -1.0340 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 -1.1062 -1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7346 -0.3367 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 -0.3727 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0846 -1.4444 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 1.3706 2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 1.3638 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 1.3991 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 1.3916 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 -0.1252 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 -1.1322 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 -3.3603 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 3.9804 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 3.5283 -1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 4.2631 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 6.3195 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3994 6.4108 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 -3.3804 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 -3.5090 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 -2.7108 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 6.3988 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 5.7044 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 -3.2194 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 -4.0938 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 1.9024 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9114 -2.3685 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1680 1.8849 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -5.4033 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 -0.9978 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -1.1343 -2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4023 0.2343 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 0.1703 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1294 -1.2486 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0932 -2.1820 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5952 -1.8237 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 57 1 0 0 0 0 4 28 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 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 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 41 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 17 21 2 0 0 0 0 17 24 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 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 2 0 0 0 0 24 54 1 0 0 0 0 25 28 2 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 72675075 > 1 > 3 64 43 47 54 57 69 28 50 53 2 72 60 40 34 59 70 68 51 58 66 15 62 42 44 46 32 52 23 49 38 16 63 39 71 33 61 56 73 67 12 17 45 37 25 30 36 48 21 6 27 19 18 29 13 22 11 14 5 24 35 4 1 26 31 65 10 41 9 20 8 7 55 > 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 0.45 14 -0.33 15 0.05 16 0.58 2 -0.57 20 0.41 21 -0.15 23 0.28 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 0.19 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.36 47 0.27 5 -0.51 54 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 7 0.03 8 0.16 9 0.22 > 8 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 4 15 18 19 22 rings 4 5 8 9 10 rings 5 7 12 14 17 21 rings 6 17 21 24 25 27 28 rings 6 26 29 30 31 32 33 rings 6 6 8 11 12 13 14 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454EF0300000003 > 94.2622 > 66.155 > 102385 1 17833266802253344379 10556698 54 17682636767955702029 10871710 139 18121800351925252400 10930396 42 18122309537978983184 11049842 53 17834386100927607960 11115154 58 17917710185205220089 11607047 74 16769825702368513153 12788726 201 18339646633828706786 13617811 41 18336536136317461282 13911987 19 18260842479018118438 140371 6 18341628048197068050 14068700 675 18343302548609071328 14114211 68 17904489846392923089 14117953 113 18266175210062574564 14294032 229 17979077077062025488 14725015 67 18340190926865888928 14840074 17 17980222806384565513 14955137 171 18265358160583191211 15198563 99 18267027158931222140 15210252 30 18408318904394318984 15439362 3 18192145121501187293 15775530 1 17831020487081182843 15961568 22 18411703214755583996 15968369 26 17979904235606279637 19319366 153 18114170892201679811 20642791 239 18335708285829973402 21049683 271 18334859437616250301 21285901 2 17917430861406017174 21641784 216 18266184933008079012 23559900 14 18199172062075653819 23576562 1 18340194298383737007 24180151 248 17768264418333756063 24771293 8 18343858931462415672 24771750 20 18049167953650015493 283562 15 18267866082018127930 3178227 256 18409737266411286627 3298306 158 17619357945257468756 4017518 198 17768815617937669676 4353968 344 18196653983254721670 469060 322 18265901258849929264 5081480 168 18269253764719709477 5252454 2 17548999762525640264 6608658 132 18191042114181002028 > 659.88 11.6 7.3 1.61 6.83 12.82 0.06 -7.98 7.65 -3.59 -0.16 -0.77 -0.08 -0.5 > 1449.741 > 361.5 > 2 5 10 $$$$