2952208 -OEChem-04272400123D 56 57 0 0 0 0 0 0 0999 V2000 2.8166 1.0812 -0.1265 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 2.1154 -1.9853 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -2.5634 0.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5023 1.9827 -0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 -3.7749 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4769 -1.6070 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 2.8247 0.8604 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5297 -0.0458 0.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1306 -0.6290 0.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 0.0804 -0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 1.0631 -0.6928 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -1.2745 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -1.4318 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7216 -0.2298 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1652 0.0419 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -2.3972 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -2.6824 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 0.6096 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 0.6010 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 1.0420 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 0.2748 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8807 -0.3584 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3926 1.8725 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 -3.7688 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2396 -0.0463 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7514 2.1846 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6749 1.2253 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7855 2.6178 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -3.9908 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5945 4.1072 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 -1.8045 -2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 2.8803 2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1274 -2.7269 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 -3.2576 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 -2.1136 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 -0.6517 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 1.7653 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -4.6293 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -3.6281 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9651 -0.7888 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0979 3.1733 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7330 1.4682 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3050 2.4283 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3747 2.2089 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 -4.8712 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 -4.1313 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 -3.1207 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5574 4.6249 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 4.5256 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 4.3098 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 -2.8496 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3188 -1.1672 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0279 -1.5990 -2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 3.6682 2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 1.9309 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1186 3.1244 2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 20 2 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 18 1 0 0 0 0 4 28 1 0 0 0 0 5 17 2 0 0 0 0 6 22 1 0 0 0 0 6 31 1 0 0 0 0 7 23 1 0 0 0 0 7 32 1 0 0 0 0 8 18 2 0 0 0 0 9 21 2 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 36 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 29 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 2952208 > 1.2 > 1 6 3 9 8 7 5 2 4 > 35 1 -0.08 10 -0.49 11 -0.49 12 -0.18 13 -0.09 14 0.1 15 -0.05 16 0.18 17 0.81 18 0.81 19 0.09 2 -0.38 20 0.5 21 0.54 22 0.08 23 0.08 24 0.28 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.43 31 0.28 32 0.28 36 0.37 37 0.37 4 -0.43 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.36 7 -0.36 8 -0.57 9 -0.57 > 13 > 10 1 10 donor 1 11 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 12 13 14 15 rings 6 19 22 23 25 26 27 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 002D0C1000000001 > 114.1421 > 50.792 > 10411042 1 17688589356542444546 10595046 47 18341892961779982745 10906281 52 17895211994676743156 11135609 187 18261381270360222613 11513181 2 18131631149772439015 11578080 2 17487034899352174290 12107183 9 17333937452521625073 12236239 1 18341330007589531893 12596602 18 18272370824281203361 12788726 201 17345470376394193753 12925494 130 18052253192501524816 1361 2 18334014990915791648 13631057 29 18272082855662022863 14394314 77 18410295813717481781 14790565 3 18410015395112334544 14840074 17 17968098599038937007 16112460 7 18408319978278697762 16993438 75 18189060961431463443 18608769 82 18337113479614296171 20511986 3 18338506444560375765 23559900 14 18341322371238523897 335352 9 18409170996732780382 34797466 226 17846505811262128725 3633792 109 18263918853266982725 4073 2 18260552263603235970 5758199 1 18409730694668172556 > 615.2 16.98 4.84 1.25 5.7 2.19 0.16 -13.57 0.2 3.52 -0.72 -1.35 -0.46 -2.52 > 1265.466 > 357 > 2 5 10 $$$$