41015675 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 47 48 49 50 51 52 53 54 16 8 8 7 7 7 7 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 1 1 1 1 1 1 1 1 4 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 20 20 20 21 21 22 22 23 23 24 24 25 25 27 27 27 19 18 26 27 8 11 14 29 14 17 44 17 19 20 18 19 47 9 10 28 12 30 31 13 32 33 16 34 35 15 36 37 15 38 39 40 41 42 43 17 18 21 45 46 22 23 24 48 25 49 26 50 26 51 52 53 54 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 47 48 49 50 51 52 53 54 -2.8735 1.4253 -5.0085 2.6097 0.3174 -1.1929 -0.5538 3.8032 4.1102 4.9716 2.2097 5.3932 6.2534 1.4378 6.5686 0.8992 0.0053 0.6365 -1.4982 -2.1089 -2.8793 -2.768 -3.7062 -3.4837 -4.4221 -4.3108 -5.8354 3.5508 2.8551 4.2109 3.3222 4.7879 5.1359 2.9975 2.1614 5.6303 5.2379 6.1481 7.0908 1.1936 1.6964 7.4526 6.8176 -0.29 -1.541 -2.8321 -0.7642 -2.1399 -3.8163 -3.3952 -5.0459 -6.3153 -6.6364 -5.2439 -3.8258 -3.495 3.0968 0.2028 0.3195 -1.6214 -3.4914 0.9396 2.0849 -0.0364 -0.9414 2.8095 0.691 1.1062 1.8432 -1.5802 -0.9655 -2.933 -2.9144 -0.8856 0.1726 1.5096 -0.1816 2.4921 0.8009 2.1378 2.6651 1.3458 -0.2187 1.7136 2.8448 -0.7961 -0.5609 -1.6952 -0.5562 3.5813 3.3224 1.0804 -0.0156 1.645 1.8006 2.3838 1.4399 0.7463 -0.4816 -1.5588 -4.4224 1.8031 -1.2104 3.5316 0.4567 3.557 2.0032 2.2155 0.7174 -1.6275 -1.0371 0.1972 0.9284 0.8427 -0.4613 -0.297 0.6652 -0.4168 -0.7138 0.262 -0.8183 0.4682 0.1332 -0.3298 0.4803 -0.8727 0.3755 1.734 0.9983 1.3804 -0.0676 0.6966 -0.7514 -0.3693 -2.1169 -1.2855 1.104 1.6931 0.6595 -1.1833 0.5333 -0.6292 -1.7385 1.003 -0.6954 -1.8386 -0.8309 -0.4537 1.2693 -0.2231 1.1225 1.6127 2.5814 2.2047 -0.8103 2.217 -0.3882 1.0004 -1.5692 -2.533 -1.7706 -2.9217 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0271D97B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.1138 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18407759248327379524 10675989 125 17833267519898056433 11146346 60 18262784286480601888 12107183 9 18261945238295123258 12422481 6 17748831808769498404 12769317 202 18270956839047329704 12788726 201 18045208595041204475 13103583 49 13045952286901542857 14251764 30 9943517535617548749 14713325 29 18338805640303488467 14950920 106 14201697371828698565 15324884 4 17826544113915834315 15439362 3 18195529194630545380 16120349 189 17967810535630036077 167882 2 18268432343502681866 17899979 129 17977379444094173277 17980427 26 18044641006897571439 18608769 82 18410859897826365585 21033648 144 18412552019676391632 21033648 29 17386862612350016765 21133410 38 18054512396680682929 21279426 13 18271821107686289918 21315764 268 17913213341292309248 21859007 373 18337099095858570036 22182313 1 17985855772268628990 22950370 63 8646765603940884744 23559900 14 18129396921186464278 2838139 119 18335414664685703820 350125 39 17983871243536651450 376196 1 18409165472180997859 4015057 19 16486698082134574040 437795 96 17841700005458338376 4409770 3 18268427026385942979 5283173 99 18339923830996813424 5372103 7 17604970565173118589 5486654 36 9007061279375700159 6327066 14 18334571334983106893 6677587 24 16958113495143733711 9981440 41 18335144202100235699 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 527.83 13.55 4.71 1.37 13.91 2.93 0.2 -15.49 3.52 -4.49 1.08 -1.47 -0.22 2.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1111.638 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 26 23 24 27 13 29 7 11 28 21 18 19 16 3 9 25 8 6 14 12 4 20 17 10 22 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.38 11 0.64 14 0.87 16 -0.12 17 0.21 18 0.62 19 0.5 2 -0.57 20 0.44 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 29 0.45 3 -0.36 4 -0.96 44 0.4 47 0.37 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 6 -0.47 7 -0.49 8 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 1 7 donor 6 21 22 23 24 25 26 rings 6 4 5 11 14 16 17 rings 6 6 7 16 17 18 19 rings 6 8 9 10 12 13 15 rings 27 0 0 0 0 0 0 0 1 8