71180483 -OEChem-04192410093D 45 49 0 0 0 0 0 0 0999 V2000 5.2476 -1.2840 -2.1095 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -2.9827 -0.4949 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.6709 0.7578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 1.7454 0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 0.6601 0.4589 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 5.3978 0.4965 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0448 -1.8224 0.3153 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9289 0.1023 -1.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 -0.6329 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 0.5594 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 -0.5106 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 -0.7467 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 0.4771 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 -1.8673 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7764 -1.9204 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 1.7314 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9203 -0.7916 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 -2.0048 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 3.0051 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -1.4694 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -2.8710 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7053 -1.7487 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5930 0.1171 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 3.1029 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 4.1718 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6713 -1.8000 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 -3.2018 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -2.6662 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 4.3470 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 5.4536 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5834 -0.8798 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 1.4084 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 -2.8033 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 -2.8952 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -2.2847 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 -0.8021 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0183 -3.2948 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 2.2292 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3028 -2.5057 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0904 0.9028 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 4.1761 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3502 -3.8758 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 4.4476 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 6.4466 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6576 -0.9153 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 3 35 1 0 0 0 0 4 10 1 0 0 0 0 4 16 2 0 0 0 0 5 11 2 0 0 0 0 5 16 1 0 0 0 0 6 25 1 0 0 0 0 6 30 2 0 0 0 0 7 22 2 0 0 0 0 7 31 1 0 0 0 0 8 23 1 0 0 0 0 8 31 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 20 36 1 0 0 0 0 21 27 2 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 29 2 0 0 0 0 24 38 1 0 0 0 0 25 41 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 29 30 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 M END > 71180483 > 0.8 > 1 23 26 38 3 18 14 43 5 11 12 10 35 22 4 17 21 33 36 8 7 31 2 37 16 13 15 32 34 28 6 30 44 9 39 29 24 25 42 40 20 19 27 41 > 41 1 -0.19 10 0.31 11 0.41 13 -0.15 14 -0.15 15 -0.15 16 0.62 18 0.1 2 -0.19 20 -0.15 21 -0.15 22 0.16 23 0.16 24 -0.15 25 0.16 26 0.19 27 -0.15 28 0.19 29 -0.15 3 -0.6 30 0.16 31 0.47 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 -0.62 7 -0.62 8 -0.62 > 4 > 11 1 3 donor 1 6 acceptor 1 7 acceptor 3 3 5 11 cation 3 4 5 16 cation 3 7 8 31 cation 6 18 20 21 26 27 28 rings 6 4 5 9 10 11 16 rings 6 6 19 24 25 29 30 rings 6 7 8 17 22 23 31 rings 6 9 10 12 13 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043E20C300000001 > 110.782 > 55.995 > 10050765 1 18266457801662093227 10411042 1 18338796706765861082 10675989 125 18125730229479254560 10721379 63 18339930432055754476 1100329 8 18194405494069627873 11204353 107 18192439782006696514 11331351 85 17774716468318113369 12166972 35 18272929419401277827 12342043 65 17344065170459315558 12516196 113 18410571751885248994 12788726 201 18117842092906865898 12977781 61 17752499908256076835 13540713 5 18129679555593420273 13590594 115 18337961065176030521 13617811 41 18342461383195439046 13757389 114 17695366779894954616 138480 1 18410293627520696648 13955234 65 18266740366826761401 14068700 675 18130503042251379275 14114211 68 17972614448182521981 14931854 50 18190204380978320206 15160629 131 17770256854036339318 15198563 99 18196095430677313908 15400415 2 17546165667625400297 15439362 3 18265330796982953633 15890870 6 18190468341522080580 15927050 60 17979919641685904974 16087824 20 17978791212929885961 16991971 28 18342464716337766262 1813 80 18202005378374574638 18681886 176 18412256216504815147 20238998 120 18411975828624016912 21049683 271 18187654616959180742 21120745 212 18196661696519898288 21133665 82 17832707151979946900 21304303 172 18198908006758399512 2132832 1 18131075913695545961 21927370 108 18267602220502247474 23559900 14 18410850001821055235 24771293 8 18272649035256505152 24771750 20 18119259590700729694 249999 5 18267581493037484473 255183 451 18343586222133816566 3004659 81 17968095274914201666 3103668 31 18047188545200647325 3298306 158 18050576432709720964 340366 18 18130499821058192439 3411729 13 18117268366505802953 4144715 1 18114744949677811441 469060 322 18197229044086963930 5219985 13 17617094050383841893 5385378 56 18194686088804487153 6086070 43 18336815387419211693 6669772 16 18194687201063652316 6697151 62 18266995346556131877 6700243 42 17699592263763331390 77188 2 18410570644026013392 9962374 69 18272079548637912631 9981440 41 17687739858664131505 > 593.53 15.56 6.56 1 23.19 11.47 0.24 -15.46 4.51 -12.87 -1 -0.74 -0.46 0.54 > 1343.13 > 310 > 2 5 10 $$$$