71181223 -OEChem-05032418593D 46 49 0 0 0 0 0 0 0999 V2000 2.2087 -1.1591 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 1.2324 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 2.6726 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5740 0.6143 0.5318 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -0.6960 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3717 -0.5462 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 0.2738 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 0.4262 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 -1.0018 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 0.7123 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9697 0.5688 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.9642 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 1.3540 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 -0.2590 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -2.1075 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 -1.5176 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5481 -1.3738 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -0.0336 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 1.9134 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6333 -0.1272 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -0.2101 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3411 3.7674 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -1.3192 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 0.7195 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3372 -1.4625 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0957 -0.4769 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 1.4206 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3832 1.3245 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9578 -2.8736 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 -3.1107 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 -2.3867 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 -2.1364 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6419 1.6162 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5389 2.4940 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2205 2.5828 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1012 -0.9753 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0470 -0.0942 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9247 0.7781 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 2.8642 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 3.5655 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 4.6683 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 3.9825 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -2.0826 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8536 1.6066 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8070 -2.3176 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1787 -0.5416 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 2 0 0 0 0 2 13 2 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 3 39 1 0 0 0 0 4 24 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 29 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 71181223 > 0.6 > 2 7 13 12 14 9 3 8 10 16 11 15 6 1 4 5 > 33 1 -0.62 10 -0.14 11 -0.15 12 -0.15 13 0.41 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 0.62 19 0.14 2 -0.62 20 0.14 22 0.37 23 -0.15 24 0.16 25 -0.15 26 0.16 27 0.15 28 0.15 29 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 39 0.4 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 8 -0.15 9 0.31 > 3 > 8 1 3 donor 1 4 acceptor 3 1 2 18 cation 3 2 3 13 cation 6 1 2 7 9 13 18 rings 6 4 21 23 24 25 26 rings 6 5 7 8 9 12 15 rings 6 6 10 11 14 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043E23A700000002 > 100.2183 > 40.769 > 10 15 18334851762625639640 10050765 1 18050568739811233858 11315181 36 18273498979483278267 11421498 54 14779532466358657900 11578080 2 16372391586311771143 11646440 116 18343871021357335105 11719270 70 18412260610662585934 12166972 35 18260553341640358381 12236239 1 17561365084681147375 12516196 113 18341894086913766608 12645989 146 18341328998572976199 12788726 201 18335136433015697336 12838862 33 18339624698913507768 13402501 40 18408039602644803333 13533116 47 15123517956764603630 13685833 64 18410859862744115778 14170010 4 18271805747933731856 14251764 18 17676485038772995899 14849402 71 18340211911433486369 14856354 85 16081095887484422955 14933364 13 18334859415471416174 15183329 4 18187082832242245955 15849732 13 18201719561111912702 16087824 20 18339081480467911085 17980427 23 17346332487229777065 18608769 82 18187370969599963059 18681886 176 18271800255071571483 19141452 34 18059573637491246134 20238998 120 18343019991464626504 21033648 29 18341317985522604673 21236236 1 18271810060165637361 21267235 1 18410863152419928659 21279426 13 18337108943226316142 21709351 56 18341043099658683191 21792934 111 18340757166558582376 21792961 116 18260827047305898126 23402539 116 18273209811619065590 23559900 14 18342733070014943881 23569943 247 17771361780943895350 24771750 20 17975709599342803708 249057 3 18411701015394659879 3004659 81 18186524311217693478 3009799 131 18413106152067222528 3178227 256 18336559286713738299 335352 9 18411138064744750615 350125 39 18335703875057010533 3545911 37 18408041806379685939 4073 2 17822016461865088106 4340502 62 16443062790365039770 4463277 17 18408885139997689126 59755656 215 18337112272232490094 59755656 520 17603583058534099123 6138700 20 18409451354005338858 > 515.14 18.9 2.51 0.79 0.65 2.1 0.04 -2.21 1 -0.36 -0.24 0.27 0.07 1.75 > 1149.054 > 270.4 > 2 5 10 $$$$