44669537 -OEChem-04232413243D 41 43 0 0 0 0 0 0 0999 V2000 4.1914 -1.4773 0.7097 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3107 0.0810 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 0.7053 -0.4739 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 -3.4004 -0.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9123 0.2635 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 0.6247 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 -0.7592 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3678 1.4668 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 -0.5786 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 1.6473 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 -0.3348 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8654 0.7736 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -0.4282 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1905 1.1347 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8863 -1.1655 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 0.8154 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8096 -0.4136 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 1.8394 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -0.8444 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -0.1772 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6210 0.6546 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 1.7675 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 0.0684 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 -2.2631 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4488 -1.7112 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9773 2.2921 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -1.3940 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5771 2.5912 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9984 1.3748 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0822 2.0389 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2440 0.8405 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6311 -1.3531 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5539 -2.0087 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9806 -1.1518 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 1.8500 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2393 -1.2794 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 2.7136 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 -1.2163 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6894 0.6136 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7263 2.5889 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 1.1253 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 13 2 0 0 0 0 4 24 3 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 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 23 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 44669537 > 0.8 > 1 7 8 2 5 6 4 3 > 35 1 -0.08 10 -0.15 11 0.04 12 0.23 13 0.33 14 0.37 15 0.37 16 -0.18 17 -0.15 18 -0.15 19 0.11 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.49 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 5 0.1 6 0.03 7 -0.15 8 -0.15 9 -0.15 > 4 > 6 1 2 cation 1 3 acceptor 1 4 acceptor 5 1 3 11 12 13 rings 6 11 12 17 18 21 22 rings 6 5 6 7 8 9 10 rings > 24 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 02A99A6100000001 > 75.9032 > 30.517 > 10 15 18040437697943974137 10050765 1 18050849922946374729 10299344 5 18413670214659721089 10319688 140 14404361477016789796 10411042 1 17831296104962568498 10595046 47 18411981321797043369 10835480 77 18261949636299526933 10968037 39 18412825790283464133 11135926 11 18410282602128963527 11315181 36 18343585136615067865 11638347 137 16515399651861212856 11719270 70 18412259511055824330 11724838 91 18334575754667354478 12236239 1 18412825772143596596 13533116 47 16805876291761270218 13631057 29 18201152261100860399 14123256 10 18411981368788625225 14251764 18 18410855473313990925 14251764 46 18259703402562522569 14429380 56 18041272261666527540 1454969 45 18411416224381164087 14849402 71 18338801224956158832 14933364 13 18342739611049733664 15419008 47 15574707015091794813 15840311 113 18113903793387019308 16989713 51 17202752848107434271 18335252 98 18410579492381362251 18608769 82 18338238262903436235 20157964 124 18333732403896011722 20281389 69 18113053831120364228 21150785 3 17703792535018949349 21315763 28 18409448064023258968 221357 26 11239998940826734714 22224240 67 18259983781774258474 23559900 14 18339073900298591721 23569917 315 18342463604205564990 28498 318 9943813278559622897 34797466 226 16487257694561146304 397830 11 15575859363571197368 4073 2 18040722497204773579 4325135 7 18411418414508581805 5486654 2 18272652363323512818 5758199 1 18413389834472546106 59682541 35 18410012173781101667 67123 10 18407759253635001417 > 482.82 25.66 2.11 0.75 15.09 1.14 0.02 -8.26 0.69 -1.23 -0.09 -0.15 -0.03 -1.61 > 1029.26 > 269.7 > 2 5 10 $$$$