250948 -OEChem-05112417173D 61 64 0 1 0 0 0 0 0999 V2000 -3.0414 0.0852 1.3429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9690 0.6746 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 0.1371 1.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2869 -0.4549 1.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5464 0.6990 -0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7409 -0.6235 -0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7143 -0.4827 -0.8559 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4052 0.5965 0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8602 1.7661 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 0.2147 -0.0692 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9415 0.6889 -0.2800 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6306 1.9373 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 -1.6659 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 -1.1833 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 1.2156 -2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 -1.7721 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -0.7006 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 1.7240 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 -1.8797 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 1.1260 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 1.0898 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 1.7130 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -0.8365 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1272 -1.9260 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.3251 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 -3.2417 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1153 2.4965 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -0.4999 1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 -1.2223 3.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 -0.8906 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 -0.1722 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 0.2532 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 1.4928 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 2.7370 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 2.4042 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 2.6437 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -2.6708 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -1.6665 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 1.3714 -2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 0.5285 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 2.1812 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 -2.6649 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 1.5204 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 2.7399 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 1.1404 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 0.4514 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 2.1327 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 2.3561 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 2.0964 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 -1.8027 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 -1.6282 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 -2.9208 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3172 -3.2403 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -4.0151 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7096 -3.5496 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 2.5338 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5177 3.1555 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1488 2.8569 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 -0.5131 3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1463 -2.0003 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 -1.6951 3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 28 1 0 0 0 0 2 21 2 0 0 0 0 3 25 2 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 24 2 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 26 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 250948 > 0.8 > 1 3 2 > 25 1 -0.43 10 0.48 11 0.14 13 0.14 14 -0.28 16 -0.29 17 -0.14 19 -0.14 2 -0.57 21 0.45 22 0.06 23 -0.14 24 -0.3 25 0.49 26 0.14 27 0.06 28 0.66 29 0.06 3 -0.57 4 -0.57 42 0.15 50 0.15 51 0.15 52 0.15 7 0.14 > 4.2 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 5 6 10 13 14 rings 6 11 17 18 22 23 25 rings 6 5 6 7 8 9 12 rings 6 7 8 11 16 17 19 rings > 29 > 6 > 0 > 0 > 0 > 0 > 1 > 4 > 0003D44400000001 > 101.0825 > 35.621 > 10 15 18335978740537728936 10675989 125 16969694495784103365 11370993 144 18338801087621810453 11552529 35 17417240078147029799 11578080 2 17316463021859372806 11595378 159 16630254601590270859 11796584 16 16805598149320640714 12107183 9 17696476178425955690 12236239 1 18259977198396450220 12403814 3 18186514410706452213 12422481 6 18339633461279865686 12553582 1 18270695232652581988 12596602 18 17346885567401027987 12633257 1 18271813470247798674 13140716 1 18055636367497453904 13224815 77 18412546526270756422 13544653 18 18335145306006602237 13583140 156 17822001008535339509 13631057 29 17702089477665885951 13675066 3 18333735705976594165 14068700 675 17343768564233252023 14251751 18 16515688883195510194 14341114 176 18342739581633653110 14341114 328 17775573073812433184 14790565 3 18196932391318651844 15163728 17 13829313610076486275 15188451 53 16878226471529690867 15196674 1 18342170077254092334 15361156 5 18187370900262736310 15788980 27 18259981595794095324 17349148 13 18187365454476403908 17980427 23 16558755637249101913 1813 80 17531254945436953837 20511986 3 17845634985167651220 20600515 1 17168150035131289149 20681651 13 17989205954159837467 20715895 44 18053376605036298733 21033648 29 18341344296956593413 21421861 104 18190732043296216906 21623969 137 18409453600420603338 21859007 373 17535737504215408941 22182313 1 18263073328276259348 23402539 116 16950557779158506724 23557571 272 17749661892440078924 23559900 14 18128250087197441022 26918003 58 17894629249160954136 2838139 119 14691422110899743066 3380486 145 18411985780268671093 34934 24 18271797999860053334 350125 39 18129657638147753255 3633792 109 18059565837951598749 392239 28 18202559614271752472 4015057 19 18268694070383231181 460360 51 18199203796940306733 5081480 168 16699800877122304252 5104073 3 18337956666754485835 59755656 215 18340768153164222214 7808743 9 14404640765765131147 > 573.33 12.71 2.53 1.74 6.32 0.67 -0.9 -0.56 -5 0.66 0.38 -1.87 0.27 1.08 > 1242.211 > 310.2 > 2 5 10 $$$$