671690 -OEChem-03282421263D 37 39 0 1 0 0 0 0 0999 V2000 3.9999 3.1868 -0.1873 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -1.9022 0.1784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 0.1157 0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 -1.8831 -0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 0.8717 -0.5637 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 -0.4719 -1.0149 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8243 0.7814 0.9013 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2190 -1.4287 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3926 -0.5963 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -0.5095 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 0.8727 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 -0.2423 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3307 1.2175 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.8030 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 -0.3231 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -1.2364 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 1.0417 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6733 1.4991 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 -0.7789 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 0.5888 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 -0.6838 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 1.5907 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 -2.3291 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2024 -1.7523 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4587 -0.5229 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 -1.0528 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 -1.4919 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 0.2244 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 1.8521 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 0.8300 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -1.1547 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 1.2605 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 2.2159 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0941 0.5171 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 -2.3027 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 1.7617 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 0.9457 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 20 37 1 0 0 0 0 M END > 671690 > 0.6 > 1 20 13 7 8 32 23 14 29 16 26 18 12 22 9 30 19 17 21 15 31 33 2 3 25 10 6 5 24 28 27 4 11 > 19 1 -0.18 12 0.28 13 0.27 14 0.63 15 0.09 16 -0.15 17 -0.15 18 0.18 19 0.18 2 -0.18 20 -0.15 3 -0.43 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.81 6 0.27 7 0.27 > 4.2 > 4 1 4 acceptor 1 5 cation 6 15 16 17 18 19 20 rings 8 5 6 7 8 9 10 11 12 rings > 20 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 000A3FCA00000001 > 51.4269 > 20.297 > 10366900 7 15140680306201658177 10763959 59 18187082845544457828 10912923 1 18060142075858541803 11045977 3 18041001743098426626 11089746 13 18261665991567304821 11315181 36 17703785907768367379 11405975 8 18260828176797582817 11545043 162 17313112946645760440 12107183 9 17693664714372205762 12236239 1 18059853956593823887 12403259 415 18040157326905857073 12403260 363 18342457015355603736 12507557 5 18410009927175751273 12616971 3 18201725054364456419 128620 24 17489874842589758219 13167823 11 18412544327332253978 13583140 156 18186522081586776675 13590594 115 18336830776245263984 13675066 3 17967253126004688164 13760787 5 18273498978845059017 13911852 28 18048875192127835938 14251764 38 18334857190652788980 14341114 176 18261119586017909081 15196674 1 18410574010937293613 15788980 27 18335702732289397250 17349148 13 18131074822678796218 17834072 33 18412263969083677790 17844677 252 18408609157904471893 18186145 218 18412268332675505038 19433438 28 17894915135200914169 19489759 90 16515682256229504073 200 152 18201995521751366023 20612939 158 18411138043755288500 20645477 70 18409171004747805730 20832881 197 18041274349722071322 21033648 144 18336822104267969596 21033648 29 17458054980377226196 21033650 10 15553350088623128362 21065198 57 18261112997527689930 21065201 7 16588024627783914760 21709351 56 18411696560853924822 23402539 116 18341326725738808023 23402655 69 18272933829963425140 23557571 272 17167872941543413675 23559900 14 18409444756993490866 2838139 119 18190730948227658973 29717793 49 17775004553217883196 351380 180 18334856108647213672 4214541 1 18410011031140588771 474 4 18411419531384552064 5104073 3 18409451405312357985 5281201 14 18260831509845406204 542803 24 18410858758668326434 602551 16 15864079809805429082 633830 44 18186512220051500106 67856867 119 18272644697413603192 7495541 125 17560517416634105914 77779 3 18410012160505945599 90127 26 17967816058730923473 9971528 1 17894631470086502948 9981440 41 17621304072349016120 > 398.61 13.32 2.18 1 1.34 1.16 0.08 0.36 -0.3 3.13 -0.17 -1.27 0.05 -0.06 > 837.058 > 229.1 > 2 5 10 $$$$