5311257 -OEChem-05062415223D 46 49 0 0 0 0 0 0 0999 V2000 1.9753 1.3492 0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7302 0.5268 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -3.1310 -0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 2.9339 0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2999 -1.3516 0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 -0.8107 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -0.7602 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 0.4926 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 0.5891 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 1.1195 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -1.9663 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 -1.7042 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 1.0738 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4291 0.1177 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1377 -1.2470 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -1.8318 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 1.3602 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 1.4922 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 1.9688 1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 2.1010 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 2.3394 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 -1.7049 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 -1.8405 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -1.5790 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 -1.7147 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7201 -1.5839 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9665 1.9306 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 3.2869 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1430 -1.4558 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -2.7692 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5643 2.1430 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9467 -1.9720 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4904 1.0800 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 1.3154 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 2.1513 2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 2.3623 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 -1.7023 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 -1.9437 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -1.4769 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 -1.7195 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5969 2.3532 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 2.4536 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 2.0763 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 4.0358 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6776 3.7477 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9169 2.4022 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 2 27 1 0 0 0 0 3 11 2 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 29 3 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 29 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 5311257 > 0.8 > 1 3 2 4 11 7 6 8 9 10 5 > 39 1 -0.28 10 0.05 11 0.57 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.07 27 0.28 28 0.28 29 0.48 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.56 6 -0.09 8 0.09 9 0.14 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 6 7 8 9 rings 6 10 17 18 19 20 21 rings 6 16 22 23 24 25 26 rings 6 7 9 12 13 14 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00510B1900000001 > 97.1894 > 45.777 > 10050765 1 18337953359704052942 104564 63 18411416220318279123 1100329 8 17759236293666091195 11578080 2 14475308556036693995 12293681 4 18260837050849480211 12390115 104 18342471326524146488 12403259 415 18131343146782196912 12422481 6 18124344686678280051 12788726 201 18335695053309722907 13140716 1 18265895766240793922 14790565 3 18409453604847413156 15131766 46 14690859207600215930 15196674 1 18411137996531734126 15575132 122 18341896294242243806 16087824 20 18410856526657573517 16752209 62 18412255160322245986 17899979 129 17034989028486329005 17980427 23 17458636622408115244 21033648 29 18201706384864496176 21236236 1 18410856551055142720 21279426 13 18268432343481310438 21360443 126 18261667061774317229 22182313 1 18059029275660318966 23419403 2 17274241959851816681 23559900 14 18196647608641993784 283562 15 18410008862161401819 3380486 145 18046365277395557651 350125 39 18412546548035990008 4340502 62 18195534688569482837 469060 322 17095525080546130423 5104073 3 18336537249721488570 5171179 24 17844511404876166297 7237137 82 18413390947011656596 > 568.35 13.07 3.52 1.07 14.88 1.1 0.07 3.17 -0.54 -3.91 -0.24 -1 0.12 0.48 > 1272.706 > 302.1 > 2 5 10 $$$$