502272 -OEChem-04252407213D 46 46 0 1 0 0 0 0 0999 V2000 1.2589 0.9037 0.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 -1.5648 1.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 0.1225 0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8888 -0.4394 -1.8754 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 -2.5027 1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 3.2071 0.7246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2433 4.3129 0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -1.8825 -0.5832 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 0.4329 0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9856 1.4448 -1.4909 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0860 0.8482 0.4139 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 -0.3252 -0.3683 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6455 -0.6461 0.0094 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7941 -1.4006 0.0974 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5599 0.5143 -0.4214 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2523 -1.0585 -0.2321 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9193 1.8443 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 1.9529 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 -0.7714 -1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0466 -2.7050 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 3.2895 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.5529 2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 0.8883 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -3.9124 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -0.2145 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -0.7453 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -2.3470 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 0.4072 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 -1.8397 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 -2.1186 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 2.7243 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 0.0934 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -1.6436 -2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -0.0295 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 -2.1467 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 -3.4399 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -2.8647 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9002 -4.6500 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 -3.6124 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 -4.3700 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 -0.2708 -2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 4.0859 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 1.5966 -2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 1.7602 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9327 1.1998 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1655 0.4651 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 20 2 0 0 0 0 6 21 1 0 0 0 0 6 42 1 0 0 0 0 7 21 2 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 23 2 0 0 0 0 10 23 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 502272 > 1 > 2 11 4 9 6 12 3 5 8 10 13 7 1 > 33 1 -0.36 10 -0.85 11 -0.85 12 0.28 13 0.3 14 0.28 15 0.38 16 0.28 17 -0.29 18 0.09 19 0.28 2 -0.56 20 0.57 21 0.71 22 0.28 23 0.55 24 0.06 3 -0.68 30 0.37 31 0.15 34 0.4 4 -0.68 41 0.4 42 0.5 43 0.4 44 0.4 45 0.4 46 0.4 5 -0.57 6 -0.65 7 -0.57 8 -0.73 9 -0.7 > 8.8 > 15 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 6 7 21 anion 4 9 10 11 23 cation 6 1 12 13 15 17 18 rings > 24 > 5 > 0 > 0 > 0 > 0 > 1 > 4 > 0007AA0000000002 > 68.529 > 76.29 > 10759866 29 17822861853273533462 10967382 1 18339356370784191337 1100329 8 18410570708102077536 11578080 2 17129570513429247819 11680986 33 18270682094421541265 12507560 14 18265883667080336331 12553582 1 18340762637624198141 12788726 201 18123753058595408160 13140716 1 18266446792832505120 13149001 5 18340195367202845685 13538477 17 18261107427118929534 14022347 108 18341057298293010238 14178342 30 18052519256322681089 14223421 5 18051129495320989135 14790565 3 18196387926208445537 15475509 8 17700721483168495397 16752209 62 18051125891748417372 16945 1 18410004403926897328 19319366 153 17967821513577162866 19591789 44 18196091032467167855 20028762 73 18130783478537776543 20510252 161 17982726377233532072 20600515 1 18200576034754076946 20642791 105 17612860509910192432 20691752 17 17459177659322210756 20905425 154 17909269422451830950 21285901 2 17558844883528406972 21421861 104 18046612680322388299 229495 10 17241314760006120742 2334 1 18049439537079782856 23558518 356 18047468117347641347 23559900 14 18342463621611306830 23566358 2 18196644323060077455 266924 87 17762888162960965285 2748010 2 18267861868433761508 34934 24 18409726257692376346 350125 39 18122345950047325921 352729 6 17543904607676679520 4340502 62 16371306432252782643 589210 1 18194393618600254259 59755656 215 17906730663003963892 7832392 63 18412541037292177882 81228 2 17985832531989197376 9709674 26 18197773508754135903 > 432.9 7.17 4.61 1.34 1.49 1.34 0.04 -1.01 1.97 1.07 -0.94 -1.24 -0.74 0 > 881.294 > 246.8 > 2 5 10 $$$$