56418339 -OEChem-04242408253D 48 50 0 0 0 0 0 0 0999 V2000 3.4932 -3.8454 0.1121 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9844 -2.6792 -0.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 0.3625 1.4236 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 1.4727 -0.1952 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 -0.5718 -0.4026 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 4.2865 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 3.3527 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 3.5188 -1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 2.1517 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 2.3129 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 0.1213 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 -0.8832 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -0.2142 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -2.2231 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 -1.5542 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 -2.5586 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 -1.4552 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 -0.8148 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8505 0.0665 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1148 -1.1067 -1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 0.6560 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 -0.5173 -1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8614 0.3641 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 0.0442 2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 -0.2863 3.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 4.7348 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 5.1062 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 3.0005 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 3.8985 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 4.1830 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 3.1763 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 2.4752 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 1.4682 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6849 1.7385 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 2.6520 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 0.5548 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 -3.0624 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 0.4224 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1356 -1.8159 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -1.7904 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4977 1.3509 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9576 -0.7439 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8357 0.8245 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 0.9094 3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -0.8152 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -1.1398 3.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 0.5561 3.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 -0.5242 4.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 2 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 56418339 > 0.8 > 1 64 18 35 25 53 6 50 23 31 41 7 10 21 27 34 36 56 44 28 40 30 49 9 51 54 15 43 38 13 19 32 8 24 55 12 46 16 45 58 29 42 14 47 26 52 59 60 61 57 17 37 48 33 20 63 5 39 22 62 11 4 3 2 > 29 1 -0.19 10 0.37 11 0.1 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 0.19 17 0.54 18 0.09 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 3 -0.36 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.55 9 0.37 > 7.2 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 11 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 4 6 7 8 9 10 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 035CE02300000001 > 87.1629 > 35.522 > 10074138 170 15377927037297448651 10165383 225 17322717339770955476 10366900 7 17530964670304563063 11578080 2 16952001481002173349 11582403 64 16813153052671155301 12160290 23 17330578453104598964 12166972 35 18202273698108959727 12403259 327 16661463251418629024 12553582 1 18338812130257061014 12788726 201 17971746671773294402 13004483 165 18122332485340514906 13009979 54 17775573000408034162 13134695 92 18335419032825374860 13583140 156 18260275174215889363 14468879 13 17753319074657424777 14790565 3 18120653793632632180 15484559 13 13740554816923012045 17349148 13 17632573829835732071 17980427 23 17632571652097109800 18335252 114 18194382417916852173 192875 21 18202278096102619425 19930381 70 18121206834969362005 21133410 230 10679480944344658813 21315764 21 18409442605452557481 21860390 5 18343016705412868126 23559900 14 18269257118820044407 238 59 18264489670587503841 350125 39 17903924705478186102 4409770 3 17474941031016967556 474 4 18265323087468756156 513202 73 17546744650860289206 6523845 18 17614314437844203116 84936 182 18053658359064259052 9971528 1 18343008983293797118 9981440 41 17689700279011200025 > 485.51 8.01 4.33 2.17 5.13 2.6 -2.29 -2.12 2.23 -6.23 0.84 2.76 0.31 -0.96 > 1032.183 > 270.5 > 2 5 10 $$$$