42427883 -OEChem-04252408153D 65 69 0 1 0 0 0 0 0999 V2000 -1.1172 -4.1012 3.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 2.6655 0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 -2.5942 -0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 3.2596 0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5204 -0.3458 -3.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 1.7672 2.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 -2.1919 1.2218 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5294 -0.8297 0.5900 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9161 -2.7489 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 -2.2042 2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -0.3653 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8055 -4.1428 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 -3.6262 3.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -0.6995 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 0.9733 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 -1.2935 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 1.3329 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 -0.9172 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 2.1620 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 0.4270 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 0.1045 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 -1.3847 -1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 3.1563 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 -1.8392 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7015 0.2231 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 -1.2663 -2.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 0.8317 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 2.3489 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -0.4623 -2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 4.5927 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 -1.4362 -1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 -0.1070 -1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 3.5336 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6367 0.4934 -3.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 4.6843 2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 -2.8439 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -0.2079 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 -2.8342 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -2.0719 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -1.5261 3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 -1.8530 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -4.8342 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -4.5465 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -4.3063 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 -3.6516 4.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 0.6111 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 -2.0297 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -2.8909 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5476 0.8573 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3353 -1.8047 -3.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 1.8634 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -2.9984 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 4.7924 1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 4.9660 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 5.1624 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8148 -2.1640 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5280 0.1957 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 3.8095 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1956 2.6540 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2957 0.4714 -4.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3304 1.5352 -2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2163 0.1108 -2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 4.4258 2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 5.5632 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 4.9528 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 52 1 0 0 0 0 4 28 1 0 0 0 0 4 33 1 0 0 0 0 5 29 1 0 0 0 0 5 34 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 23 2 0 0 0 0 19 28 1 0 0 0 0 20 27 2 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 32 1 0 0 0 0 27 51 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M CHG 1 7 1 M END > 42427883 > 1 > 1 8 6 7 3 9 5 4 2 > 41 1 -0.56 10 0.5 11 -0.14 12 0.28 13 0.28 14 -0.14 16 0.08 17 0.14 19 -0.09 2 -0.28 21 -0.15 22 -0.15 23 -0.04 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.81 29 0.08 3 -0.53 30 0.18 31 -0.15 32 -0.15 33 0.28 34 0.28 36 0.45 4 -0.43 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.45 56 0.15 57 0.15 6 -0.57 7 -0.96 8 0.79 9 0.5 > 8.2 > 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 5 2 15 17 19 23 rings 6 1 7 9 10 12 13 rings 6 11 15 16 17 18 20 rings 6 14 21 22 25 26 29 rings 6 18 20 24 27 31 32 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 028765EB00000001 > 110.9215 > 61.034 > 10165383 225 17749398052862653815 10675989 125 18196909224186410309 10721379 63 17172909649333354383 11115154 58 17774993592952402421 11297750 10 17755316895637976722 11445158 3 16954551179652765341 11578080 2 17751935854495923484 12156800 1 17341218529815483979 12160290 23 17553805818097845892 14279260 333 18194696873794804990 14400156 260 18053652591546069017 14790565 3 17338175004738068736 15274700 242 18189906305647308338 15324884 4 16746773499730181499 15629462 23 18271536329363133847 15775530 1 17686334678245082503 17909252 39 17703497865929079652 17980427 26 17611485041884883595 19319366 153 17830191116000587713 20775438 99 16982326114944276391 21033648 29 17821719572334862525 22182313 1 17905047306902879876 23419403 2 18048331229580673758 23559900 14 17273107285326924967 238 59 17193736997801854805 25222932 49 17472456191259175841 3380486 145 17767130065915027726 376196 1 17476598407378641261 38695281 34 17267520387109713273 44802255 64 16661230082525100598 57527295 17 18337942484804785454 57527585 103 18190467249259983200 59755656 520 17825697494125499686 70251023 43 17917143996102386149 9658208 31 17895743132108395271 9981440 41 17263255819712988840 > 680.09 8.29 5.77 3.4 3.7 3.45 -0.1 0.37 -10.08 -2.31 6.75 -4.04 -2.88 0.03 > 1496.552 > 368.2 > 2 5 10 $$$$