779179 -OEChem-05092412103D 50 52 0 0 0 0 0 0 0999 V2000 -6.7892 1.8200 0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 0.0436 -1.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -2.8642 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 2.7589 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 -1.5336 -0.4515 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -1.7492 -0.2262 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3961 0.6270 -0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -0.3324 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 -2.6943 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 -0.5347 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 -2.9471 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8807 -1.3167 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 -0.1566 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 0.4162 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9032 1.8458 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 -1.8457 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3857 0.5611 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4163 1.9265 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -0.6412 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 0.2220 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -0.3690 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 1.3658 1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 0.7748 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0524 1.6423 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 2.9807 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 0.5603 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 -0.0964 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 -2.5384 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5166 -3.5902 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 0.3516 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 -0.6560 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 -3.7827 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 -3.2244 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5168 -2.1894 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 -1.1192 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 1.1786 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 -0.5676 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6141 1.8960 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 2.6851 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7252 0.5208 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8867 -0.2460 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7786 2.8893 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9149 1.1350 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 0.0158 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 -1.0391 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2067 2.0381 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6904 0.9290 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1982 3.9114 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3913 2.1867 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 3.1273 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 779179 > 1 > 1 13 8 14 25 6 22 30 20 26 11 17 4 28 18 5 7 15 10 2 21 23 19 31 24 32 29 3 27 9 12 16 > 29 1 -0.56 10 0.3 11 0.3 12 0.33 13 0.57 14 0.3 15 0.3 16 0.54 17 0.28 18 0.28 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.28 3 -0.57 4 -0.36 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.81 6 -0.66 7 -0.66 8 0.27 9 0.27 > 8.4 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 6 1 7 14 15 17 18 rings 6 19 20 21 22 23 24 rings 6 5 6 8 9 10 11 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000BE3AB00000001 > 75.8806 > 40.598 > 10 15 18113622296217715673 10670039 82 16415206628588334489 10693767 8 9006763256017078929 11720765 8 17846224290201229806 1200032 147 18260835912640461464 12390115 104 18341899648564384838 12403259 415 18114741517171007311 12596602 18 17530683191222880641 12616971 3 18200580389962314719 12788726 201 17632019658600298624 12892183 10 16081356415309427838 13540713 5 18267563836802165350 1361 87 12175337084375116996 13878862 14 18192690290041174229 13885169 86 18337960081290967477 13944108 23 18198910206167121136 13955234 65 18188205386940083122 14020679 6 17386009541096863104 14251740 57 13046216131443387240 14251751 18 8574444122943819852 14251764 75 18338799017648150784 14344974 204 9149806450790895688 14347332 77 8646774404513685295 14528608 73 18060410322583900663 14840074 17 18060703875389040417 14848178 5 8286200547935575295 14848178 96 18342733005458402978 14951699 99 18260275156677031541 15183329 4 15482676766565621273 15188451 53 12035722137082279197 15338160 23 18117001181207084755 15348495 7 18114184095109625379 15475509 35 16082205187421840666 15510800 12 11098117964789642568 15519825 34 16153999070472744001 15575132 122 17845656933295286993 16760501 71 18334861632175804821 17492 89 9079127661149064306 19377110 9 15068347829893292918 20691028 202 18413390930032559121 21033648 29 18271238434683629376 21033650 10 14405197136145438547 21315764 119 13542473042350109953 21401589 2 18186798118929103971 22061861 79 10735868470324700793 22849339 104 14835538350862817181 23559900 14 17917709050928340814 270888 7 18411698811617267100 2748736 6 18411691101887557953 2838139 119 18411692167060215358 2916195 48 18334013874493157611 29717793 49 9583513209811211019 3178227 256 18189895323595897482 3472631 163 18202282511081080351 350125 39 18335697184035864558 38570 142 18060150837655064074 465052 167 8286195067546827856 5104073 3 18186514414854168298 531348 171 8214139639322332681 5718773 13 9367083137993147540 57724786 102 18335976511238718334 59682541 52 16988577788395162324 633830 44 18202275892616144206 636775 72 17763178443159768032 6697151 62 17249462017168257399 76465 3 9151181964994019746 7808743 9 18264202690121829646 7970288 3 9439135251373256908 > 476.07 18.01 3.26 1.26 9.7 0.56 0.11 -19.23 1.78 -2.95 -0.1 0.39 -0.32 -0.39 > 994.77 > 268.6 > 2 5 10 $$$$