46904979 -OEChem-03282405083D 26 26 0 0 0 0 0 0 0999 V2000 1.5777 3.1107 0.0450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 -1.5493 -0.6944 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6237 -1.0687 -0.0776 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0552 0.1221 -0.2443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 -1.7653 1.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 -0.0823 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 -0.4508 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 0.5250 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 1.2623 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 1.8696 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 2.2383 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -2.4680 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 -0.6954 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -1.0480 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 -1.4889 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 1.6000 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 3.2819 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 -3.1076 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -2.8119 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 -2.6493 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 -1.5710 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3236 -0.0431 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 -0.1966 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 0.8173 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 -2.6194 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -1.4676 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 24 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > 46904979 > 0.6 > 1 15 12 8 17 4 13 9 6 16 10 11 5 3 14 2 7 > 20 1 -0.18 10 0.18 11 -0.15 12 0.37 13 0.37 14 0.5 15 0.15 16 0.15 17 0.15 2 -0.38 24 0.37 25 0.37 26 0.37 3 -0.84 4 -0.55 5 -0.8 6 0.1 7 -0.15 8 0.12 9 -0.15 > 3 > 5 1 2 acceptor 1 3 cation 1 4 donor 1 5 donor 6 6 7 8 9 10 11 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02CBB69300000001 > 60.1455 > 25.408 > 10967382 1 18194682794036556261 10989021 7 18411982476732022993 11578080 2 17604686908120717668 12553582 1 18409725145048310139 13380535 76 17615119318788296808 15375462 189 18187936027543140874 15442244 35 18341336669083996409 15669948 3 18192148183854391546 16945 1 18339358552780837813 193761 8 18411135861569426381 20510252 161 17695625152463769248 20645477 70 18195239143179651607 20871998 184 18129658578360605862 20871998 22 18413107268811453944 20871999 31 18263646177701964724 21296965 67 18411980243364632453 21501502 16 18341620351526528873 21650355 55 18121198910516973256 22213442 358 18412265038799416956 23402539 116 18127963110272373317 23552423 10 18263363762254256805 23557571 272 18129954364927839654 23559900 14 18125998257819910390 23598294 1 18192992612768176946 2748010 2 18339627980295252940 3071541 250 18410864286465595620 43471831 8 17906729563703735200 7364860 26 18269837682502820748 81228 2 18197775492564893824 > 278.89 5.88 3.18 0.74 0.95 1.68 0.07 -4.56 -0.5 0.64 0.06 0.34 -0.2 -0.11 > 551.972 > 169.8 > 2 5 10 $$$$