10994362 -OEChem-04192415573D 69 74 0 1 0 0 0 0 0999 V2000 -0.5591 -3.1273 -0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 2.7758 -0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -0.0537 0.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 1.8059 -2.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1005 0.5436 0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9528 -1.7239 -1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 -1.7824 -0.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 0.1161 1.8292 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.1893 -0.8451 -0.3899 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6671 0.4872 -1.0007 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2034 -0.3382 1.0325 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0306 0.8616 -0.2980 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1824 0.7949 0.5938 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2110 -1.9525 -0.5604 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0366 -1.5667 -1.0107 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5386 1.4110 -0.6824 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0616 -0.3224 -0.4385 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7548 1.1648 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -1.6779 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 0.1288 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 -3.0093 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -1.0238 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6685 2.1062 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 0.4714 3.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 0.6520 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -1.6359 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8166 0.7124 4.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 3.5464 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 0.0271 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8162 -1.1124 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2377 -1.0208 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 2.9005 -3.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0764 -1.0229 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0912 1.7095 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 0.3991 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -1.1301 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 1.4884 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 -2.1132 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -1.5457 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 1.3605 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 -0.4379 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 2.1409 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7222 1.2575 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 -2.5069 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 -1.7316 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 -3.7428 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 -3.2615 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 2.3463 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 2.9947 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 1.3565 3.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -0.3564 3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 1.5451 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -2.5215 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 1.6597 3.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -0.1014 3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 0.7649 5.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 3.4645 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 4.5962 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 3.2815 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 2.6018 -4.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 3.1540 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 3.7695 -2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5798 -0.0591 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 -1.2298 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8351 -1.8070 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7175 -1.2304 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1357 1.9789 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6317 2.5612 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6336 1.5133 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 3 17 1 0 0 0 0 3 31 1 0 0 0 0 4 23 1 0 0 0 0 4 32 1 0 0 0 0 5 29 1 0 0 0 0 5 34 1 0 0 0 0 6 30 1 0 0 0 0 6 66 1 0 0 0 0 7 31 2 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 31 33 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 10994362 > 1 > 1 > 32 1 -0.56 11 0.27 13 0.14 14 0.28 15 0.14 16 0.28 17 0.28 18 0.27 2 -0.56 20 -0.14 21 0.28 22 -0.14 23 0.28 24 0.27 25 -0.15 26 -0.15 28 0.28 29 0.08 3 -0.43 30 0.08 31 0.66 32 0.28 33 0.06 34 0.28 4 -0.56 5 -0.36 52 0.15 53 0.15 6 -0.53 66 0.45 7 -0.57 8 -0.81 > 8.4 > 12 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 cation 5 1 9 14 15 21 rings 6 20 22 25 26 29 30 rings 6 9 10 12 14 17 19 rings 8 8 9 10 11 12 13 16 18 rings 8 9 10 11 13 15 16 20 22 rings > 34 > 8 > 1 > 0 > 0 > 0 > 1 > 9 > 00A7C2BA00000001 > 153.7217 > 62.565 > 10076449 9 18339376201455539854 10290309 65 18411413986920188902 10863032 1 18118959200846432407 1100329 8 18268148849563969694 11112241 14 16269933822825952266 11578080 2 18120940508247144349 11582403 64 17460574949316591476 12035758 1 18338234967829563722 12107698 1 17749100132213612717 12166972 35 18202007658864825169 12236239 1 17275390910267978275 12293681 4 17458635540202625499 12403259 415 18411698755914463950 12608794 3 18191331380043420865 12788726 201 17240205421846267537 13140716 1 18120378911018737743 13533116 47 17632582643620261122 13782708 43 18409732816123963494 14713325 29 18263364694621096573 14787075 74 17704071819546664555 14856354 85 16558753459753242127 15840311 113 17559695979080819601 16945 1 17896300562975560795 17349148 13 17775003449743785646 21033648 29 18340750598963295008 21033650 10 17242468113586012428 22182313 1 18410844447874369188 22393880 68 18264206903031684062 23419403 2 17845635045371182865 23559900 14 17845648287430460112 3380486 145 18119270379943874513 350125 39 18339081600294017693 392239 28 17489321775467355859 4258327 124 18118697745334904212 469060 322 18336563628656441025 5104073 3 18337952264592563298 58260988 393 17313103017393515341 > 653.64 11.09 3.11 2.39 6.36 0.67 1.94 -1.84 -0.01 -0.3 -1.58 -2.48 1.6 2.36 > 1440.777 > 349.8 > 2 5 10 $$$$