10452642 -OEChem-04162407223D 48 51 0 0 0 0 0 0 0999 V2000 -4.4795 -2.7926 0.2834 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -2.4273 0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.4255 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1581 -0.0824 0.4864 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 -0.1470 0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 2.1749 0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 2.8165 -0.3851 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 -0.0202 1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -0.9186 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 0.5781 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 -0.3404 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 0.8753 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3348 -0.0826 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 0.5177 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1651 -1.2306 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 1.1651 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0865 1.5394 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 -0.8141 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4275 1.1890 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 -1.1359 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 -1.1345 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3386 1.2612 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 3.0647 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -0.1331 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1280 0.1113 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3589 -3.2418 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9879 -0.3666 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 0.5702 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 -1.0347 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -1.9401 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 -0.9790 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 0.5133 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.6383 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 0.6240 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5659 -1.0246 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3672 2.0759 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -1.6127 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 1.9610 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1706 -2.0207 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7954 2.2310 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 4.0951 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1994 0.1863 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -4.2391 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0436 -2.8288 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 -3.3283 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9868 0.6459 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -0.6305 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6318 -1.0810 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 23 1 0 0 0 0 7 17 1 0 0 0 0 7 23 2 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 10452642 > 0.8 > 1 32 19 30 4 11 26 27 22 9 15 17 7 25 20 6 24 2 16 33 12 28 10 21 29 18 31 13 3 14 8 23 5 > 33 1 -0.18 10 0.37 11 0.37 12 0.41 13 0.1 15 0.18 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.47 24 0.08 25 -0.15 26 0.28 27 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.37 9 0.37 > 5.2 > 9 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 23 cation 6 13 15 16 21 22 25 rings 6 14 17 18 19 20 24 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 17 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009F7EA200000001 > 133.9724 > 45.837 > 10411042 1 18194120708321633998 10595046 47 18339924939272462005 10670039 82 15285627764418394669 10673678 19 17605575438254609228 11135609 187 18265617765803143104 11719270 70 18413386541008473178 11796584 16 17846219981388994519 12107183 9 18124885551604156737 12166972 35 18202282519966959689 12236239 1 18060142054378521496 12516196 113 18412824668679970848 12741549 16 17676757726584807940 13533116 47 18060137626552166914 1361 2 18411983525000137490 13668630 136 17988649592158507079 13782708 43 17530962492619052795 14341114 176 18335424595340980685 15183329 4 18408322172948911665 15250474 111 18128807732708301895 15420108 30 17118900452871454137 15849732 13 18131630088824760564 17349148 13 17346607382579885433 17492 89 18046910661090434571 17844677 252 18337398227134059029 18335252 114 18337943512225011805 18681886 176 18271517684761954539 20511986 3 17774427387007211876 21267235 1 18412268320434018996 21279426 13 18189893119934406485 21285901 2 18040997306824406708 221357 26 18260543416324436629 22224240 67 11167935857904920516 23536379 177 18409448077282414969 23559900 14 18411975884621745363 23569943 247 17169538611460381995 249057 3 18408884053771812087 3004659 81 18334574654987123040 335352 9 18408323307025818012 4073 2 17968381263726954267 4098825 35 17894628158508637612 4214541 1 18409166641124005197 4340502 62 9727631713290621961 46194498 28 17894350007794221476 513532 50 18261944232945618144 59755656 215 18187363212324289783 59755656 520 16660641878094647427 6695519 79 17478069596611317002 70251023 43 18193840341198592042 > 525.85 17.81 2.8 0.95 8.65 0.35 0.22 5.23 -1.53 -2.09 -0.52 0.07 0.08 0.34 > 1131.498 > 290.9 > 2 5 10 $$$$