5311257 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 8 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 27 27 27 28 28 28 8 9 14 27 11 21 28 29 7 8 11 9 12 10 13 17 18 16 15 30 14 31 15 32 22 23 19 33 20 34 21 35 21 36 24 37 25 38 26 39 26 40 29 41 42 43 44 45 46 1 1 1 1 2 1 1 3 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.9753 6.7302 0.9367 -4.1062 -6.2999 1.3547 2.7733 0.9213 3.1048 -0.3706 0.5057 3.8127 4.4115 5.4291 5.1377 -0.9829 -0.9821 -1.0226 -2.236 -2.2764 -2.8832 -1.6569 -1.6168 -3.0457 -3.0057 -3.7201 6.9665 -4.7114 -5.143 3.6098 4.5643 5.9467 -0.4904 -0.5616 -2.7038 -2.7229 -1.1357 -1.0644 -3.5885 -3.5169 6.5969 6.5676 8.0517 -4.1197 -5.6776 -4.9169 1.3492 0.5268 -3.131 2.9339 -1.3516 -0.8107 -0.7602 0.4926 0.5891 1.1195 -1.9663 -1.7042 1.0738 0.1177 -1.247 -1.8318 1.3602 1.4922 1.9688 2.101 2.3394 -1.7049 -1.8405 -1.579 -1.7147 -1.5839 1.9306 3.2869 -1.4558 -2.7692 2.143 -1.972 1.08 1.3154 2.1513 2.3623 -1.7023 -1.9437 -1.4769 -1.7195 2.3532 2.4536 2.0763 4.0358 3.7477 2.4022 0.085 -0.0374 -0.158 0.2738 0.0766 -0.0223 -0.0431 0.056 0.0252 0.1118 -0.0732 -0.1125 0.0305 -0.0387 -0.1095 -0.0406 1.3451 -1.0669 1.3994 -1.0127 0.2206 -1.2325 1.1795 -1.2022 1.2095 0.0186 0.0365 -0.9692 0.0506 -0.1677 0.0868 -0.1628 2.2739 -2.0361 2.3629 -1.966 -2.1849 2.1084 -2.1389 2.1692 0.9771 -0.8393 0.0271 -1.5066 -0.739 -1.5816 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510B1900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.1894 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 568.35 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1272.706 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 2 4 11 7 6 8 9 10 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 1