11507802 -OEChem-05092402523D 40 42 0 0 0 0 0 0 0999 V2000 -4.1005 -1.6171 0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 0.4439 0.1926 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6979 -0.4269 -0.3627 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 1.5966 0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 1.7418 0.3102 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 2.4306 0.3004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 -0.8698 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0961 -0.6626 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 -0.2869 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 0.3813 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.6336 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -0.5106 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 -0.4434 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 -0.3205 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 -0.0904 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4598 -0.6236 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 1.1996 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1128 -1.1908 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1696 1.3893 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 -1.0010 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1231 0.7610 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 -1.5561 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0226 0.2891 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 -1.4363 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 -1.5160 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -0.7525 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 -0.5337 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 -0.4193 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 -0.1998 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 2.0683 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -2.2032 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5811 2.3936 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1587 -1.8576 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9493 0.5096 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3017 1.1512 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4670 1.5149 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2794 -2.3904 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6824 -1.8954 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6011 -1.2313 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0983 0.4368 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 11507802 > 0.8 > 1 25 21 22 26 30 27 23 7 15 17 8 20 5 16 24 29 13 6 14 4 28 12 18 9 19 2 10 3 11 > 29 1 -0.57 10 0.01 11 -0.15 12 -0.15 13 -0.15 14 -0.15 16 0.64 17 -0.15 18 -0.15 19 -0.15 2 0.56 20 -0.15 21 0.3 22 0.3 23 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.66 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.34 40 0.15 5 -0.42 7 0.32 8 -0.14 > 5 > 4 1 1 acceptor 5 2 4 5 6 10 rings 6 15 17 18 19 20 23 rings 6 8 9 11 12 13 14 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00AF985A00000001 > 73.6722 > 20.297 > 10 15 18271798069544848928 10595046 47 18411419488608933034 10968037 39 18409165524474784191 11089746 13 17312822684171197716 11315181 36 17895201016613558449 11524674 6 15410894093737687215 11963148 33 17988915686853083135 12166972 35 18333453157596338980 12236239 1 17967811639378419843 12403259 415 17274811450671001968 12516196 113 15574714703009335654 12596602 18 17967813877235456592 12916748 109 18411985758714550730 13533116 47 17458897146645080378 13685833 64 10879991371813738540 13914758 101 16950556658520169685 14123256 10 18201719565617772189 14856354 85 15339119082841341613 14933364 13 18412830183470706904 15183329 4 18409732833762001938 15537594 2 13470689217669144892 17093844 174 8718824276242288607 17844677 252 18341341024164990808 17980427 23 18335430049659693197 18222031 100 16081371847907352190 18681886 176 18334008432268446803 19489759 90 18113338604832028313 20511986 3 17458609117479469699 21065198 48 18187360974482629754 21236236 1 18342460309790679129 21267235 1 18410856607955542451 21315759 40 16702303455559687558 21315763 28 18411981343736252682 21315764 268 18409443696469241796 21521721 280 16056874780190375154 21641784 216 16916806071354027632 220451 1 9655574119706075952 221357 26 18344143700742449632 22224240 67 16515682278036682656 23402539 116 18410290337153728919 23536379 177 18412827967536692066 23559900 14 18335415820300990449 23569914 2 17690226739667435360 23569943 247 17242726482203888362 26918003 58 11818994084838501416 300161 21 17530960268184448859 329604 57 18060140933819611384 34797466 226 17632304510149134564 3633792 109 17531516595504287719 4072396 5 14418126327714517472 4073 2 17968103070807020746 4325135 7 18060701701665544757 54446538 1 18409730664682418728 559249 180 9439402424108618529 5969126 39 18272643555237321093 59755656 215 18187366506591040746 59755656 520 17748820843370364243 7495541 125 17703788150020727930 7808743 9 18126287437171976305 9996256 80 18272652346354607790 999808 66 12175615226984356373 > 442.55 18.61 1.64 0.98 0.87 0.65 -0.03 -0.51 -2.76 -1.17 0.13 -0.15 -0.13 0.11 > 956.603 > 243.7 > 2 5 10 $$$$