69197976 -OEChem-03292411303D 42 44 0 0 0 0 0 0 0999 V2000 2.5303 -4.3221 -0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 2.8443 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7684 1.2736 0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4839 -0.9808 0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 2.1266 0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 -0.2266 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9293 1.1152 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -1.2838 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 1.5640 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 -0.5513 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 0.4614 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 -1.7689 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -1.8195 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 1.8061 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 1.7527 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 1.7723 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -2.7896 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -2.8403 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -3.3253 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 2.2366 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 2.1832 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 2.4251 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9943 0.1546 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 -4.8242 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 3.0168 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9369 -1.5939 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -1.3627 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 -1.4524 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4924 1.6640 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 1.5684 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 2.6229 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -3.1634 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 -3.2107 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 2.4231 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 2.3090 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 -5.6099 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 -5.2902 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -4.0517 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 3.3534 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 2.0699 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 3.7998 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7236 1.0542 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 42 1 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 5 16 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 13 18 2 0 0 0 0 13 28 1 0 0 0 0 14 20 1 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 69197976 > 0.8 > 1 2 3 > 33 1 -0.36 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.16 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.63 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 42 0.5 5 -0.62 7 0.31 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 23 anion 6 5 6 7 10 11 16 rings 6 8 12 13 17 18 19 rings 6 9 14 15 20 21 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041FE09800000001 > 102.4123 > 45.732 > 10050765 1 18338517431667214473 10162869 55 16974215692726572985 10190108 129 17978517756672902119 107951 10 17677903507752143330 11045515 52 17684658627419002806 11963148 33 18193833976316087123 12156800 1 15696278959524216390 12236239 1 17677606630459070409 12293681 160 16244034374929898516 12592029 89 18410858771553345576 12788726 201 17107919054650138662 12839892 36 18264481970111945467 13140716 1 18339076115678653530 13149001 5 17540232269321644797 133893 2 18193297224881611977 13540713 4 18114741513641171125 13540713 5 18129942279095934545 138480 1 18194401083300926458 14028597 1 17774736302118508073 14787075 74 17970641688004099218 14790565 3 18194406812740736033 14844126 61 17688018039838710936 14866123 147 17980195615062723410 15664445 248 17840884979146297783 15927050 60 18270119149137913366 15961568 22 17979353063503431342 16752209 62 17833828648468131443 17859628 97 18411133676026496250 17980427 23 17555445138015431237 1813 80 17910962344416247791 20028762 73 17694511742654548383 20197701 30 18339923834737983652 20554085 129 18058716018026052809 20567600 347 18338804514847301269 20600515 1 17336187065664322948 20691752 17 17459201698581389337 20905425 154 18196662799693153132 21133410 230 17392811124996940658 21421861 104 18198358259956614937 22956985 138 18261671480652320290 23366157 5 18261684666385950501 23419403 2 17897992556409098751 23557571 272 17190096029608569230 23559900 14 18192425278291384611 23598288 3 17321559614388343496 23728640 28 17977381960733135016 249999 5 18411138017621306091 3411729 13 18410292497791232665 43471831 8 18411139177357499309 5104073 3 18269291088787053481 5265222 85 18265905846751058092 5385378 56 18411989057065175449 59755656 215 18409452475023367565 6138700 20 18339090298356841574 6669772 16 18341897433009717310 7364860 26 18341896242971421045 81228 2 17190371427285059875 9981440 41 18264774431493686755 > 486.03 8.53 5.73 1.19 9.03 6.92 -0.2 -5.97 1.69 -9.24 0.5 -0.88 0.15 -0.11 > 1069.082 > 262.7 > 2 5 10 $$$$