71883531 -OEChem-03292411163D 47 50 0 0 0 0 0 0 0999 V2000 -3.1249 2.7267 1.6959 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7479 3.2451 -0.3158 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9524 1.8817 0.8750 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 -1.6417 3.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 -0.3401 1.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 0.3701 -1.1677 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 1.2583 -0.3172 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -0.1317 -0.0707 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 -1.8051 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 0.3326 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 0.2959 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 -2.2448 1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.2209 3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 1.1713 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 1.4595 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 0.0458 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 1.7966 -1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 0.6712 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 1.5466 -2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 0.1820 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 -1.0757 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 -1.1864 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8488 -2.1852 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 1.0332 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 -2.4296 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -3.4157 -1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 -3.5378 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 2.1980 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -2.2240 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 -2.1880 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 1.4164 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 0.1491 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 -1.9858 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -3.3310 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 0.1919 4.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 0.0499 2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 1.6697 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 2.3756 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 -0.6286 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 2.4797 -2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 -0.1034 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4130 0.4776 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 2.0333 -2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 -2.1276 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5507 -2.5517 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -4.2758 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 -4.4950 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 20 2 0 0 0 0 7 24 1 0 0 0 0 8 22 1 0 0 0 0 8 24 2 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 71883531 > 0.8 > 1 10 26 17 33 30 29 39 34 28 37 19 23 21 7 32 22 18 36 4 15 11 20 35 6 14 9 27 25 3 12 13 24 16 2 8 31 5 38 > 36 1 -0.34 10 0.37 11 0.1 12 0.28 13 0.28 14 -0.14 15 0.51 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.41 22 0.31 23 -0.15 24 0.48 25 -0.15 26 -0.15 27 -0.15 28 1.16 3 -0.34 39 0.15 4 -0.56 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.87 7 -0.62 8 -0.62 9 0.37 > 6.2 > 9 1 4 acceptor 1 5 cation 1 6 donor 3 6 7 20 cation 3 7 8 24 cation 6 11 14 16 17 18 19 rings 6 21 22 23 25 26 27 rings 6 4 5 9 10 12 13 rings 6 7 8 20 21 22 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0448DB0B00000001 > 95.1814 > 45.844 > 10165383 225 17702128952910178619 10369192 42 15430621514389083622 12160290 23 18129075940783333317 12553582 1 18052810640179379183 12788726 201 18338510962861073123 133893 2 16806700980878852562 13583140 156 17458065941666645549 13782708 43 16701465717836224631 13911987 19 15195017093416770996 14251757 17 17417817274791080682 15842332 3 18188192256675932506 16752209 62 18272077336243835023 17138139 8 17320690999976274758 17921350 177 17463961368036885028 19319366 153 18113623356705541880 20511986 3 18114731711576262141 20554085 129 17773872000781524577 21033648 29 16702295758825292680 21756936 100 17824003292883827820 23175994 123 15841008761620105310 23559900 14 17915737789413299853 23598291 2 18187357727355413558 238 59 16372385152018003974 238918 7 16099902707011669196 621550 5 16913708901057754894 633830 44 17749119906633082940 > 528.61 9.43 3.6 2.6 3.17 0.45 -2.29 -3.71 2.84 -5.28 0.32 2.38 0.84 -3.8 > 1155.33 > 286.9 > 2 5 10 $$$$