69782409 -OEChem-04242417383D 52 56 0 1 0 0 0 0 0999 V2000 -3.5991 3.2918 -0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 3.7825 0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 -2.2435 0.7895 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 0.0762 -0.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 -1.5510 -0.1828 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0451 -2.4182 0.8576 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5537 -2.0428 -1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3608 -3.9064 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -3.5207 -1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 -4.3791 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 -0.1235 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 0.1301 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -1.0529 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 0.9486 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 1.4435 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7427 2.2591 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 -0.9037 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 2.5049 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1613 -1.7332 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 0.2582 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 -1.5434 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 -0.5395 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3939 3.7391 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 4.4359 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 1.2553 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4373 -0.3218 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 1.4719 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9276 0.6826 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8486 -1.6061 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 -2.1340 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 -1.4556 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 -1.8887 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4095 -4.0842 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 -4.5131 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6774 -3.8531 -2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 -3.6582 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 -5.4238 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 -4.3505 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 0.7616 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 1.6713 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 -2.5067 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 -2.1818 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0162 4.5695 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 4.0936 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0472 2.9349 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 5.4452 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 4.5114 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 3.8988 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 1.8875 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1412 -0.9340 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 2.2580 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 0.8479 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 13 2 0 0 0 0 4 17 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 69782409 > 0.8 > 1 5 9 10 11 8 3 4 6 7 2 > 31 1 -0.36 11 -0.14 12 0.09 13 0.28 14 -0.15 15 -0.15 16 0.08 17 0.4 18 0.08 19 -0.15 2 -0.36 20 0.31 21 -0.15 23 0.28 24 0.28 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.7 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 6 0.25 > 3.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 11 12 14 15 16 18 rings 6 20 22 25 26 27 28 rings 6 3 5 6 11 12 13 rings 6 4 17 19 20 21 22 rings 6 5 6 7 8 9 10 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0428CB8900000001 > 105.3855 > 45.816 > 10411042 1 18050007993208210323 10673678 19 17609191491591082893 1100329 8 18337115673978398729 11045515 52 18117273872569051596 11049842 53 18054497011838407522 11513181 2 18053662477942995942 12107183 9 18045212740338356850 12553582 1 18194677296669094739 12788726 201 18411409635944029995 13540713 5 18186795873399790442 13583140 156 16518214255309410697 138480 1 16536513263979057449 13911987 19 18192419793603103453 14251757 5 18337945796619910559 14767858 380 18266722629213443165 14790565 3 18267590100532247473 15131766 46 15793733111610454606 15289351 153 18118968243072474140 15420108 30 17256215183009431434 15463212 79 18263354811346973584 16087824 20 18410575111841858667 17349148 13 17895749738073863122 17818456 19 18193545689235447530 1813 80 17769952481719106414 18785283 64 17475518274980538267 19319366 153 18040714740810335211 19930381 70 17399798692435066409 20101258 96 18193848273580895867 20642791 35 18267018543532235097 21033650 10 16629125339135901520 21049683 271 17393332426304072671 21781055 127 17413311269881843760 23557571 272 18202003239775948418 23559900 14 18049713315532848610 23598288 3 18409733966963753655 249057 3 18194403278356723502 25265897 201 18053416269074394308 255183 451 17551794050626210303 352729 6 18122058707150881835 3610482 184 18043274430250488142 394222 165 17829324692685504499 4017518 198 17551773843063791790 4280585 95 17981873448315886446 474 4 17676775288557757424 5171179 24 17985825075942244352 531348 171 18342184341284204758 6058803 2 18187641419152953658 6700243 42 17769692924450670246 70251023 43 17909261734782858415 > 554.53 9.68 5.83 1.25 14.96 2.19 -0.28 1.51 -1.93 -9.26 -0.42 0.03 -0.7 -2.35 > 1232.574 > 294.3 > 2 5 10 $$$$