54687517 -OEChem-04182411303D 40 42 0 0 0 0 0 0 0999 V2000 3.5892 0.3642 -0.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 2.8710 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 -1.5849 0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 2.6750 -1.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 -1.4740 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 -2.0054 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 0.3032 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 0.7945 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 -0.0293 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 -1.1299 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 1.0352 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 -2.3534 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -3.3726 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 0.5453 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 2.2222 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -3.7149 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 -4.2236 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 -0.0106 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2678 0.6361 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 4.2768 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6342 -0.4758 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5725 0.1709 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2558 -0.3850 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 4.8647 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 2.0841 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -1.9980 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 -3.7926 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8828 -4.3761 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 -5.2819 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 -0.0881 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 1.0672 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 1.3224 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 4.4423 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 4.7538 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1662 -0.9089 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 0.2414 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 -0.7472 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 4.6911 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 4.3848 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 5.9407 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 32 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 12 2 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 54687517 > 0.8 > 1 2 4 3 5 > 34 1 -0.53 10 0.47 11 -0.18 12 -0.15 13 -0.15 14 0.03 15 0.71 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 0.28 21 -0.15 22 -0.15 23 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.45 35 0.15 36 0.15 37 0.15 4 -0.57 5 0.03 6 0.09 7 0.01 8 0.01 9 0.05 > 4 > 6 1 1 donor 1 3 acceptor 1 4 acceptor 6 14 18 19 21 22 23 rings 6 5 6 12 13 16 17 rings 6 5 6 7 8 9 10 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0342771D00000001 > 79.0806 > 30.468 > 10074138 170 17043703172993685928 10411042 1 18121217576049923403 10967382 1 18335424530347168302 1100329 8 18339644568012454728 11578080 2 17554569977866767585 12160290 23 17106223603145487892 12293681 160 18120405183813378630 12403259 226 18188770544331808967 12553582 1 18193559956510695135 12788726 201 17041172668752321461 13009979 54 17915185606990550859 13134695 92 18339634525883142349 13140716 1 18266179628554448961 13533116 47 18409456890993169419 13540713 5 17250914442296113870 138480 1 18337953385404661320 13955234 65 18410856594637851403 14790565 3 18191043363774119436 14955137 171 18410016528936228298 15042514 8 16608006362197058432 15230672 131 17975417125646236348 17980427 26 18199453527782377173 1813 80 18126576613172351847 19591789 44 17975151025470134046 20645477 70 18186516588571453391 21041028 32 17977957786687422697 21049683 271 18187944849617061038 21120745 212 17908440052020472444 21304303 282 17261841843227032708 21641784 216 17609240969429683870 221490 88 18188496757320690831 22149856 69 18045797930123164147 2255824 54 18412547630156401311 23558518 356 17764588011894773342 23559900 14 18408878525996252683 23845131 108 18050283975300758651 2748010 2 17973175198663599575 283562 15 18048319942918452770 3091708 16 9398729285335641304 350125 39 17975146636023873146 3886686 26 17835775854308886760 458136 41 18189918563330944309 474 4 18198898304649135689 495365 180 18264484156155632557 57124632 79 18267573779376674937 6442390 28 17833284377559543771 6443956 14 18264770960906955597 7097593 13 18268158565349530081 7364860 26 18409730668328169310 81228 2 17181647382128343088 84936 182 18200034091575942649 9777508 108 17475235072952396400 9981440 41 17907284808585866577 > 470.43 7.56 5.78 1.17 10.76 5.12 0.02 -3.73 -0.14 -8.46 -2.26 0.49 0.87 -0.15 > 1034.654 > 252.4 > 2 5 10 $$$$