4084526 -OEChem-04232407313D 44 47 0 0 0 0 0 0 0999 V2000 -3.6301 2.0354 -0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 -0.0756 0.2598 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 0.1830 0.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 -1.8748 0.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -1.9410 -0.4613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 0.5861 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 -1.0122 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 1.1995 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 -0.3594 1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 -0.3061 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 -0.5132 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 0.1674 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0849 0.7506 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 -1.6204 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 -0.6021 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 1.5667 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4204 0.5065 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 -1.8645 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 -0.8011 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -2.5045 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 0.0666 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 2.2090 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 1.4578 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7264 2.7463 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 1.3732 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -0.1612 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 -1.9153 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8933 -1.3105 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 1.6117 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 2.0334 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 0.4614 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -1.0782 2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 -2.4799 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5047 2.1921 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0882 1.3298 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4335 -2.8827 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9455 -0.9913 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 -3.5832 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 -0.4982 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 3.2883 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5225 1.9510 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7731 2.8442 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 3.7465 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 2.2426 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 4 20 1 0 0 0 0 5 15 1 0 0 0 0 5 20 2 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 4084526 > 0.8 > 3 19 10 22 20 15 6 23 8 16 5 21 9 11 4 1 12 2 14 17 13 18 25 24 7 > 32 1 -0.36 10 0.1 11 0.41 13 0.08 14 -0.15 15 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 0.47 21 -0.15 22 -0.15 23 -0.15 24 0.28 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 5 -0.62 6 0.37 7 0.37 8 0.37 9 0.37 > 4.2 > 8 1 1 acceptor 1 2 cation 3 3 4 11 cation 3 4 5 20 cation 6 10 13 14 17 18 19 rings 6 12 15 16 21 22 23 rings 6 2 3 6 7 8 9 rings 6 4 5 11 12 15 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003E532E00000003 > 114.2299 > 40.758 > 10498660 4 17604697885909153429 10595046 47 18411699893711551485 10693767 8 18058178233278029646 11719270 70 18413101763444641458 11796584 16 17632581573830526551 12107183 9 17764310539827634521 12236239 1 17561371681782335280 12553582 1 15410895154082807883 12670546 177 18408601444285594119 12730499 353 18334582360422358698 12788726 201 17346324760746739107 13167823 11 18342454824821997599 13668630 136 16988850504952147086 13944108 23 16460219256088634541 14341114 176 18411141338063704869 14528608 73 18409449215184965502 14573314 32 18409448093987634525 15082195 135 18188220909051793020 15183329 4 18411419488123649161 15196674 1 18409729543126079966 15250474 111 18340474587317152327 15348495 7 10881689035047043084 15961568 22 17749670787586660364 16993427 108 16881860139076250434 17834072 33 18411698794300124557 17844677 252 18341337729487400253 18222031 100 15051732001568420851 18681886 176 18272646828028800218 200 152 18202847651705108138 20645477 70 18343586214066303222 21315763 129 18408601453208058964 221357 26 18342172289141475401 22393880 68 18343025480215708302 2297311 6 18343584075462460517 23522609 53 17773620345857878105 23559900 14 18339352089266709025 239999 70 18272373075176304734 3004659 81 18409446952038380810 329604 57 18273496779647938105 3472631 163 16371294449700241108 34797466 226 18202290229111060845 4073 2 18114186370888365099 4214541 1 18340205198472695533 4325135 7 18409728486727519350 474 4 17676774253064548028 497634 4 18411418393619691285 5104073 3 18334576815387263648 5281201 14 18410576158589623332 5283173 99 18335419041120325705 543358 83 18267308638518630904 6327066 14 17975136762844360044 77779 3 18411981334391872709 9709674 26 18334582355752838386 > 468.12 14.26 2.49 1.01 2.2 0.28 -0.32 0.97 4.58 -0.21 -0.07 0.25 -0.01 -0.44 > 1022.152 > 251.1 > 2 5 10 $$$$