5281222 -OEChem-10181915383D 32 33 0 0 0 0 0 0 0999 V2000 2.7955 -0.1798 2.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9095 -1.0693 -0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 1.4932 -0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0477 1.6549 -0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 -2.4230 0.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6376 -0.4873 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -0.3090 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 -0.0119 1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -1.2032 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -0.9932 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -0.3185 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 -1.0206 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 1.0586 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -0.3925 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7825 -0.3645 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 0.6575 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 0.3514 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 0.8393 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 1.0032 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6908 1.7147 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 -2.0746 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 -0.6964 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 -2.0872 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 1.6493 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 0.6763 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 1.0356 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 0.4897 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 2.7796 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 -0.6856 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6664 -0.4581 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5554 1.7613 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9024 2.5937 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 31 1 0 0 0 0 4 19 1 0 0 0 0 4 32 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 17 2 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 20 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 19 20 1 0 0 0 0 20 28 1 0 0 0 0 M END > 5281222 > 0.6 > 1 39 26 17 31 23 44 21 42 5 35 37 11 20 7 47 9 15 36 29 18 3 19 43 40 45 41 25 22 12 48 2 28 14 24 8 27 33 6 30 38 10 13 16 32 4 46 34 > 32 1 -0.53 10 -0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 0.08 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.53 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 30 0.45 31 0.45 32 0.45 4 -0.53 5 -0.57 6 0.09 7 0.03 8 0.08 9 0.47 > 3 > 7 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 6 6 8 11 16 17 18 rings 6 7 12 13 15 19 20 rings > 20 > 0 > 0 > 1 > 0 > 0 > 1 > 183 > 005095C600000001 > 61.4616 > 35.527 > 10354089 29 16950004738258847196 10366900 7 18412823616492183067 10498660 4 18343302535270372136 10670039 82 18337681819440255636 10688039 33 14996277015998652958 10912923 1 17822004311808458003 11089746 13 18040717008674074508 11128504 68 14189570857963955434 12236239 1 18040431096568788050 12390115 104 17917160386441691553 12596602 18 17458346342605964361 12633257 1 15357982312859170684 12730499 353 17346319327792723654 13533116 47 15792007814578705337 13631057 29 17605279678253861491 13675066 3 13118004396466427555 14251718 22 18202004347671802189 14341114 176 13984664759095125534 14341114 328 17458341957423021912 14528608 73 18342455950071533669 15142526 21 17314797515014889288 15188451 53 12035740855119714505 15348495 7 13262690261010105805 15885798 251 9007060162294254558 15961568 22 18334861610442895820 17844677 252 15698002942211549985 17857418 61 10015579493726974701 19141452 34 11386369257315670521 19784866 140 15985110695131636074 200 152 14189582931312450002 20369508 70 10879983649663201598 20645477 70 16200163075339815262 212847 35 18412542094423676178 21637258 2 12391525140025107380 22061861 79 16343428331931264100 221357 26 16630528414456322480 22224240 67 14707488148802951056 22289505 5 17418093200622897032 22950370 63 11095885968784977450 23557571 272 17988929989525492637 23559900 14 17841425930541056919 26918003 58 13190336881026948854 2767999 5 18040152937280521437 300161 21 18040714749637139317 3060560 45 16200432473110880956 3472631 163 18336270149636677820 34797466 226 17846505875770904237 4325135 7 18412544336422946143 46194498 28 16845297167920062040 474 4 17749395883497798878 4990 188 17489592251159122406 5104073 3 18336831871329770547 5281201 14 16558754494476259288 53794403 172 18195808702734852552 542803 24 18040715865954141703 5924683 9 14274036475635248281 59755656 520 18260264174836396678 67856867 119 18336823070245708026 7808743 9 18337953493142795186 8863177 126 11887082489319301245 960060 61 13614516372495276866 9841814 1 10375580474318369414 > 382.24 14.89 1.62 1.17 5.02 0.09 0.23 -6.01 -2.57 0.91 0.02 -1.79 -0.03 -0.48 > 830.1 > 208.6 > 2 5 10 $$$$