51361192 -OEChem-04242421383D 52 54 0 0 0 0 0 0 0999 V2000 3.9955 0.3111 -0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 2.6373 0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 -3.5816 1.7826 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 0.9570 -0.9415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 3.4459 1.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 3.6511 1.4301 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7769 0.5793 -0.5856 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 2.3999 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.9397 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 1.9290 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -2.2620 -1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -0.8281 -2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -2.6137 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 0.1953 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 2.7591 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 1.0326 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 0.6141 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 2.7957 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 0.1658 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 2.3475 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 -2.3871 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -3.1656 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 -2.7127 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2324 -3.4912 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 -3.2648 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1551 -0.7852 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7651 1.4742 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 -4.1427 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 -2.4019 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -2.9581 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 -0.7166 -2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 -0.6088 -2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 0.6225 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 3.7567 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 -0.0707 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 3.8230 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 4.3744 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 -0.8642 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 3.0597 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 -1.9658 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -3.3438 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 -2.5345 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -3.9153 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2015 -0.9839 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0536 -0.9910 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 -1.5019 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7317 0.9762 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4558 1.8280 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9469 2.3322 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 -3.4417 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 -5.1094 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 -4.3292 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 34 1 0 0 0 0 6 15 1 0 0 0 0 6 37 1 0 0 0 0 7 16 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 51361192 > 1 > 1 8 22 12 29 15 6 31 21 40 32 36 17 26 23 38 33 18 44 7 34 27 37 25 3 43 42 28 20 19 10 30 16 39 11 35 5 13 41 14 24 9 4 2 > 39 1 -0.57 10 0.03 11 0.14 12 0.06 13 -0.14 14 0.57 15 0.62 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.37 27 0.37 28 0.28 3 -0.36 33 0.37 34 0.4 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.54 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.52 6 -0.41 7 -0.84 8 0.07 9 0.12 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 cation 5 5 6 8 9 15 rings 6 10 16 17 18 19 20 rings 6 13 21 22 23 24 25 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 030FB5A800000001 > 116.5915 > 52.375 > 108634 29 18338531780388196230 1100329 8 18335974286213875594 11014199 57 16895110215793937459 114674 6 18411976944940973693 12156800 1 17054103329216884954 12553582 1 17765158267408541424 12788726 201 17046543774274590665 13122387 1 18338525148573244103 13402501 40 18195253431934094571 13617811 41 17894912975781820461 14725015 67 17688022432873330011 14931854 50 18193006919299108654 15003188 8 16686542261191758522 15276724 80 16972809992800597356 15403338 16 12126972355281582696 15664445 248 18053658071644276435 15968369 26 18410565223550491300 17093844 170 18265334082727601361 19026451 147 18122616163588391267 20028762 73 17692527132998628607 20600515 1 16238104781561497681 20764821 26 18048883192981352367 20775438 99 18270100431765701527 21197605 99 17982451800233235887 21304304 249 18336533921016592130 23559900 14 18197207062434130557 238 59 18335712602161199347 238918 7 17981887763204189026 3298306 158 18409724084533753141 437795 51 18262255326507158499 444735 86 18198602497962339599 463206 1 18339646620811734511 5047190 48 17113545268824819489 > 538.69 8.1 6.22 1.5 10.49 2.14 -0.05 -1.51 -3.81 -2.37 2.95 -0.82 0.68 1.63 > 1157.505 > 298 > 2 5 10 $$$$