660368 -OEChem-04262417543D 53 56 0 0 0 0 0 0 0999 V2000 -2.8034 -3.1335 0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 1.9176 -1.2535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1269 0.7089 -0.5193 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 -3.4196 0.1233 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -1.5228 -0.3112 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 2.8495 -0.7158 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 2.2033 1.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 -0.6973 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 1.2897 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -1.2046 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8564 1.7093 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 1.5589 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 0.9731 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -2.7972 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 -0.3488 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 -2.6726 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 2.2711 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9504 -3.6745 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 -4.7915 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8586 1.7374 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -4.9908 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -5.5699 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 -3.0332 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 1.4158 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 3.6325 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 1.9351 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 4.1518 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 2.9844 1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7969 3.3031 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1797 3.2150 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 2.1526 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 0.5786 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 2.4506 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 0.8549 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6356 -0.8181 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 -5.2222 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -5.6615 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -6.6387 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 -3.7659 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 -2.2905 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 -2.5353 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 0.3489 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 4.3007 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 3.2822 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 1.9964 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 2.4453 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 3.9346 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4806 1.2742 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8288 5.2168 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 3.7073 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6570 3.8115 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5830 2.2888 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0580 3.8104 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 14 2 0 0 0 0 6 12 2 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 28 1 0 0 0 0 7 45 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 15 35 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 660368 > 0.8 > 2 3 12 8 4 13 9 14 5 6 7 10 11 1 > 40 1 -0.57 10 0.01 11 0.14 12 0.49 13 0.03 14 0.5 15 -0.15 16 0.62 17 -0.14 18 -0.12 19 -0.04 2 -0.57 20 0.62 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.3 29 -0.15 3 -0.52 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.23 42 0.15 43 0.15 44 0.4 45 0.37 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.85 7 -0.73 8 0.27 9 0.37 > 6 > 9 1 1 acceptor 1 2 acceptor 1 6 donor 1 7 donor 3 3 6 12 cation 6 17 24 25 26 27 29 rings 6 3 8 10 12 13 15 rings 6 4 14 18 19 21 22 rings 6 4 5 8 10 14 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000A139000000002 > 96.2872 > 45.728 > 10050765 1 18339923715491450389 10319688 45 17401765719069376184 10411042 1 17402329274592587271 10675989 125 18270401577602677336 1100329 8 18267586805896321950 11014199 57 16680915433518061142 11049842 53 18117020912444897612 11056379 131 17977957009557188380 12107183 9 18335688456741434472 12788726 201 17981025728892500927 12925494 130 18411697699516058858 13140716 1 18338241470784582867 13540713 5 17986941974346447853 138480 1 17906447723849632350 14363568 33 18049168765393526665 14394314 77 16968868242590464594 14790565 3 18410856589720397920 14844126 61 17830732415102614786 14849402 71 18052267197998947801 14955137 171 17546455475043295617 15042514 8 17616815878173204030 15081414 286 17836364848152725199 15230672 131 18408325515303717844 15400415 2 18410571829390176760 15439362 3 18338231536267303521 15664445 248 17769384815944237950 15927050 60 18413389830589236975 16664035 1 17114662376839304751 17492 89 15886868623085483002 17980427 26 18269265781921984045 18785283 64 18265612082980778816 20642791 268 17266948628805674041 21049683 271 17901686872444356861 21120745 212 17255416327450539036 21796203 349 17475830583416885995 22311459 1 18122062005227251158 24771293 8 17840002084362900450 249999 5 18267024960192445185 283562 15 18196647621964446479 4058900 60 18341625792923415968 4409770 3 17830721411697485359 5265222 85 18121795073822409236 5385378 56 18339647724418545105 563151 97 18411128161278517309 77188 2 17546164099834482951 79837 15 18265897049876612410 9896288 288 18191588768680076594 9981440 41 18337392737886287001 > 580.74 10.85 8.8 0.83 1.54 11.13 -0.03 -20.39 -1.61 1.84 -1.04 -0.52 -0.4 0.07 > 1264.155 > 311.5 > 2 5 10 $$$$