442164 -OEChem-04242402383D 43 47 0 1 0 0 0 0 0999 V2000 -4.6733 0.8796 1.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1139 2.2173 -0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 1.3422 1.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 2.2655 -1.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -2.8236 -0.5360 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6608 -2.0325 0.6827 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0242 -0.5041 -1.4883 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0570 -2.0405 -1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.9046 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3009 -0.1207 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -1.4717 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 -0.0256 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 -0.4933 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -0.6194 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 0.9600 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -4.0448 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 0.9051 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -0.0160 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5366 0.4491 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 1.2145 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 1.3655 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 0.9038 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0335 1.9977 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 0.5968 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 -2.6895 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 -0.0504 -2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5777 -2.3145 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 -2.3192 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -2.3129 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -0.9631 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -1.2076 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 1.5758 -2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 -3.8463 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -4.6662 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 -4.6456 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 1.2689 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 -0.3654 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0668 2.9019 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0320 1.8184 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 2.4700 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5908 1.0742 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0913 0.5947 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6712 -0.4301 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 442164 > 0.6 > 1 > 29 1 -0.36 10 -0.14 11 0.14 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 0.27 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.56 24 0.28 3 -0.36 31 0.15 32 0.15 36 0.15 37 0.15 4 -0.53 40 0.45 5 -0.81 6 0.41 7 0.29 8 0.27 9 -0.14 > 2.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 5 1 2 19 20 23 rings 6 12 13 17 18 21 22 rings 6 9 10 14 15 19 20 rings 9 5 6 7 8 9 10 11 12 13 rings > 24 > 2 > 0 > 0 > 0 > 0 > 1 > 9 > 0006BF3400000001 > 91.8329 > 45.837 > 10042902 136 12468937402080851152 10498660 4 17561080289684505497 10692045 39 18130219347125164746 10764073 3 16664560352219476422 10948715 1 18409736170287010919 12173636 292 18268422610900807606 12363563 72 8286200552320414801 12422481 6 17899384564611914450 12553582 1 9655579638238190661 12633257 1 17022623074093940897 12670546 177 13758356669668945968 12788726 201 17906172102613263718 12892183 10 17240491337708431761 13004483 165 17548692332450182006 13103583 49 15647054828691911329 13134695 92 17617658761489859967 13544653 18 11674882199123023871 13583140 156 17487045924569632746 13681431 1 17481157704041653935 14341114 328 17822300105895260817 14955137 171 17531246124407726348 15163728 17 18270421424287401057 15209289 33 16008742511791088984 15209294 21 18261105296661780440 15238133 3 18412547635016540064 15534591 1 18341887536751205543 16945 1 18121787384965571638 17980427 23 17749394797472323893 1813 80 12252189502376220075 18222031 100 11530769231693245601 18785283 64 18263927639952665370 19862831 5 14045747010368006101 20871999 31 11600010942261369265 21120745 212 17472148743886854918 21250096 35 9583517603309534185 212916 134 18343013415393955120 21403212 168 18188474779624474960 21452121 103 18192152599254845137 21524375 3 18408599288217390163 21731228 192 18335419075537936955 21756936 100 18043822094183707244 22149856 69 18047222725504658409 23419403 2 17536580812295638598 23559900 14 17972895657102816719 2838139 119 17346873442756025848 3729539 64 17981636804640686422 463206 1 9871466478910696733 474 4 18340771446966391917 495365 180 18194684753280076239 5104073 3 17898022244225849257 59755656 520 18201711868778136182 6442390 28 18270693055542246387 7226269 152 18060132155233629632 7364860 26 18121787127673650703 7808743 9 18192723456053622316 7970288 3 10809345520441579873 9862522 239 18114727287780604380 9981440 41 18410857638219958995 > 465.45 9.03 2.98 1.57 2.05 2.82 0.14 -9.21 -3.6 -0.4 0.64 0.46 0.03 -0.16 > 1049.41 > 243.1 > 2 5 10 $$$$