56593284 -OEChem-04192407193D 62 66 0 0 0 0 0 0 0999 V2000 5.2004 -1.2774 -1.5785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0752 -3.8245 -0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5637 -2.5993 -0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -0.0610 0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 1.8286 0.4151 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 -0.9720 0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 1.6322 0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8003 4.5158 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 5.9622 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 4.9169 -1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 3.7916 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 2.3213 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 0.4984 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 -0.5551 1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 0.4219 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 -1.5615 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 -0.6098 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 -0.3262 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 0.3059 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 -0.4035 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -1.7135 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 -0.4867 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 -2.4814 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 -0.5629 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4202 -1.8670 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 0.3316 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4867 0.0128 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 0.9074 1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5805 0.7480 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 -1.3871 -2.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -4.3731 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1144 -3.1325 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 4.2058 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 6.4455 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 6.6095 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 4.8602 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 4.7000 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 3.9786 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 4.1820 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 0.2995 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 -1.0544 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 0.6057 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 1.3729 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 -1.8881 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 -2.4620 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 -1.5097 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 -0.1986 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 -2.1511 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 -0.0225 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 0.4802 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3999 -0.0675 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5319 1.4796 2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 1.1968 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 -1.9866 -3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1797 -1.9261 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7372 -0.4105 -2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -5.4511 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -4.2443 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 -3.9818 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0161 -3.6955 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3888 -2.3255 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4034 -3.8109 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 30 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 25 1 0 0 0 0 3 32 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 12 2 0 0 0 0 7 19 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 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 24 1 0 0 0 0 20 26 2 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 56593284 > 1 > 4 60 69 82 65 39 29 50 79 7 94 81 55 68 58 24 87 43 92 51 53 36 73 25 72 64 54 95 52 44 71 38 28 62 83 41 57 91 80 46 9 47 8 89 66 12 76 56 10 45 74 90 48 33 59 61 14 32 86 34 11 63 19 49 13 84 93 40 35 31 26 75 27 85 15 42 5 21 6 67 1 70 16 88 77 20 37 23 78 22 18 17 2 3 30 > 42 1 -0.36 10 -0.2 11 0.24 12 0.48 13 0.41 14 0.37 15 0.37 16 0.37 17 0.37 19 0.31 2 -0.36 20 0.1 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.28 33 0.1 34 0.1 35 0.1 36 0.1 37 0.1 4 -0.84 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.84 7 -0.62 8 -0.19 9 -0.2 > 8.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 cation 3 4 5 13 cation 3 5 7 12 cation 6 18 19 21 22 23 25 rings 6 20 24 26 27 28 29 rings 6 4 6 14 15 16 17 rings 6 5 7 12 13 18 19 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 035F8B8400000004 > 154.9256 > 50.928 > 10290309 65 17978795606058567481 10319926 262 18270666568874396202 10411042 1 18337673152454402987 11056379 131 18411422773794820677 11059845 2 17759208849346757944 11445158 3 16603751208890131989 12107183 9 17613423460053193930 12236239 1 17894624868394948442 12788726 201 18334003991510127299 13617811 41 18337675316516917119 13690498 29 18342465832933927790 13782708 43 17846503608461176134 13911987 19 15575004978817634326 14068700 675 18114739438179930637 14068700 686 18341613702922189286 14394314 77 18410008871473932187 15183329 4 7997429229775837842 15198563 99 18410288100024615325 15230672 131 17905055755489563446 15463212 79 18189050885368776801 15684970 41 17755855664814544779 15961568 22 18193551397194872624 16087824 20 18337388246411044789 17349148 13 17603304873464731530 17844677 252 18341898481097716904 18608769 82 18200870807693366960 20101258 96 18335714857567942081 20511986 3 17749933480285535504 21033648 29 17417514853327569568 21033650 10 18189631470821704288 2132832 1 18113902705562983180 21796203 349 17828797210873090211 22122407 14 15430040928956995198 22393880 68 18271528577263357266 23559900 14 18272364312735866192 249057 25 17676486121653302656 255183 313 18198641964522570785 3383291 50 18265336295190875035 3418910 222 18191595348887290076 376196 1 16961255770074269001 4015057 19 16772940399239363824 44249763 50 18341036433748678984 46194498 28 18131633409562818232 497634 4 17775574138568697120 508706 21 18341038619618110948 5104073 3 18060419084750169490 6677587 24 15222252825344307965 6697151 62 16914808113240412110 6700243 42 18055667025216710908 6898599 12 18263081020051756253 > 621.01 15 6.26 1.46 20.73 8.55 -0.22 -7.02 0.25 -13.8 -2.17 2.62 0.13 2.1 > 1343.994 > 341.1 > 2 5 10 $$$$