1688 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 17 17 8 7 7 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 2 3 4 4 4 5 5 6 6 6 7 8 9 9 9 10 10 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 15 21 11 7 11 14 8 9 7 8 12 13 10 11 22 23 17 18 15 24 16 25 26 27 28 16 29 19 30 20 31 21 32 21 33 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 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 0.6184 -5.8892 2.7266 2.6065 0.2323 0.8291 2.0776 -0.1163 1.63 -1.5535 2.3553 0.3938 2.8205 3.513 1.1648 2.3717 -1.9018 -2.5287 -3.2459 -3.8727 -4.2314 2.0622 1.7376 -0.5515 3.7873 3.1475 4.5133 3.5847 2.9862 -1.1605 -2.274 -3.5105 -4.6301 -4.4437 -0.0264 3.2986 1.0059 1.7983 -0.4675 -0.2871 0.6614 1.9907 0.4912 2.1709 -1.7544 -1.442 1.099 -2.8738 -2.7186 -0.3403 1.1644 -0.5009 1.0037 0.1709 1.186 2.9093 -1.8882 -1.3751 0.4796 0.7808 2.1296 -3.5803 -0.8518 1.8109 -1.1471 1.532 0.8418 -0.8691 -0.2417 -0.6404 1.0794 0.3304 -0.3005 0.5788 1.4036 0.2178 0.0939 0.6959 -0.6167 -1.7848 0.3984 -0.2688 -0.8395 0.9437 -1.1763 0.607 -0.453 2.0084 1.991 1.2185 -1.1095 -2.61 -1.475 -2.1448 -0.5173 -1.4461 1.7789 -2.0095 1.1805 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000069800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 83.2372 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.383 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18129947780363842926 1100329 8 18409727357457822426 12553582 1 17979635637152804955 12716301 132 17692518327845771112 12730499 353 18334864960854307747 13004483 165 17182492902248970090 13009979 54 17559117558212417435 13140716 1 18410849996935341882 13533116 47 18411697652762223647 13583140 156 17974030366188375241 15375462 189 18198347256229030595 16752209 62 17203604840579750573 16945 1 18263088733986358890 1813 80 17981890739743652054 18186145 218 18339647835834175381 20291156 8 17908985404949900555 20559304 39 18200866284349050899 20567600 347 18338221782206202931 20645477 70 18272082791137033511 21452121 199 17901937548453661682 21452121 99 18048879890462380752 21634736 98 18272090469926836742 22112679 90 17700987543306750504 22182313 1 17481448370928775276 2255824 54 18410854334889181634 22907989 373 17327185853783988148 23419403 2 17536357766243511202 235170 7 17749936822566950087 23559900 14 18335692794347056171 23598291 2 18128829538161615825 238 59 18410300224052347755 25 1 18410019861603957348 257057 1 17761486989767639594 2748010 2 16471768070832541912 3060560 45 18335420209604651156 312423 11 18131073702050865689 3323516 105 18340492274002409603 4409770 3 17331391486139772548 474 4 18337669823074273541 484989 97 18263661717021112386 543358 83 18268149756318936417 59682541 52 18049408537160947325 633830 44 18271815669624988981 6442390 28 18190748733196412843 7364860 26 18272923908298743162 7471813 234 18198614432879758926 84936 182 18272369806089280336 9981440 41 16408418518845670936 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 420.08 7.73 3.87 1.26 12.24 3.15 -0.15 -1.53 -3.21 -4.76 1.16 -0.18 -0.3 -0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 901.779 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 233.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.09 11 0.57 12 -0.15 13 -0.15 14 0.3 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 24 0.15 25 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.48 5 -0.7 6 0.09 7 0.12 8 0.28 9 0.31 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 5 acceptor 6 10 17 18 19 20 21 rings 6 6 7 12 13 15 16 rings 7 4 5 6 7 8 9 11 rings 21 0 0 0 0 0 0 0 1 1