72706057 -OEChem-05102422213D 50 50 0 1 0 0 0 0 0999 V2000 -5.1881 -0.0125 1.0214 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.3134 -0.5441 -1.3255 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -2.2152 0.0330 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 0.3472 -1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 2.3440 1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7388 -0.4623 1.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5354 -0.6725 2.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9707 1.4653 0.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4557 -3.2250 -0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 1.5418 -0.6719 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 -1.0940 0.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 4.2265 -0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9058 0.1416 -0.3584 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1566 -0.7497 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 -0.8115 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 -0.1825 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 0.1126 -1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -1.7927 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 -0.9259 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 0.0553 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 -1.8500 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 2.5418 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5325 -0.9854 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 3.9299 -0.3076 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0949 -1.5353 0.8509 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3824 4.9698 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 -1.9312 2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 -2.6860 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 -0.0154 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 -1.7725 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -0.4125 -2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 1.8050 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 0.8826 -2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 -2.5160 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 0.7833 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -2.6172 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -1.5293 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 3.9500 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 -0.7227 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 5.0214 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 5.9667 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 4.7279 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 -2.7646 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3396 -2.2489 2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 -1.0931 2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 3.5769 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0689 5.1569 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 -3.0578 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3228 -0.0195 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 -0.2676 3.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 16 2 0 0 0 0 5 22 2 0 0 0 0 6 49 1 0 0 0 0 7 50 1 0 0 0 0 9 28 2 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 11 37 1 0 0 0 0 12 24 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 48 1 0 0 0 0 M END > 72706057 > 1 > 1 10 3 13 11 22 5 7 4 6 19 17 31 8 26 34 23 12 28 33 32 15 27 14 21 35 9 2 24 20 25 16 36 18 29 30 > 37 1 1.24 10 -0.73 11 -0.73 12 -0.99 13 0.36 14 0.14 15 -0.14 16 0.57 17 -0.15 18 -0.15 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 0.57 23 0.82 24 0.33 25 0.36 28 0.45 3 -0.34 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.57 46 0.36 47 0.36 48 0.06 49 0.5 5 -0.57 50 0.5 6 -0.77 7 -0.77 8 -0.7 9 -0.57 > 11 > 12 1 10 donor 1 11 donor 1 12 cation 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 6 7 8 anion 6 15 17 18 19 20 21 rings > 28 > 3 > 0 > 0 > 0 > 0 > 1 > 8 > 0455680900000001 > 16.4329 > 60.935 > 10074138 170 17689687802727629112 11405975 8 18340206418169820855 11456790 92 18339657650862816393 11545043 162 17603578621826789039 11646440 116 18335979775519742074 12107183 9 18341900667056865489 12166972 35 18273493489787346675 12403259 118 17917996092413918087 12403260 363 18201151157125103311 12422481 6 17917426467522260096 12516196 113 18410287004829040022 12633257 1 18413393154688247583 12788726 201 18263356985576683106 13533116 47 18262799713126973799 13590594 115 18411140190822588576 13673619 4 17821728316698489654 13782708 43 17821443556156641515 14466204 15 18340769226315078737 14739800 52 17344338110438840416 14849402 71 18338804532043481776 14866123 147 17401757533168262574 14950920 106 18193299544765144387 14955137 171 18410294688124722886 15042514 8 18123751959484895508 15420108 30 17557125510069033140 15842332 3 17557125505040596574 17868525 174 18411979182592528744 18785283 64 18339077223932982404 21033648 29 17604695794618770253 22849341 161 18412549795073138896 23516275 137 13913731819102447233 23559900 14 18337101375641750463 249057 25 17775002432158043151 345986 75 17970332738326928906 437815 12 18334575715965624134 4409770 3 17903066742569018652 474 4 18200038490102085773 5104073 3 18267872851446119275 513202 73 18053107220740744290 6086070 43 18265314176144827229 621550 5 17967809423417928068 79837 15 17332234309284895920 9841814 1 18411420644081892196 9981440 41 17473813408918170176 > 515.37 14.31 4.68 1.62 6.16 7.8 -0.57 -12.12 -5.87 -7.15 -0.76 0.4 -0.38 -0.65 > 1041.198 > 303.7 > 2 5 10 $$$$