3337 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 9 9 9 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 5 9 20 6 8 17 7 18 19 10 11 21 22 23 15 24 25 12 26 13 27 14 16 14 28 29 30 31 32 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 4 6 8 17 3 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 -4.3606 -3.4072 -2.7835 3.8033 2.4722 1.5078 0.1136 2.0137 4.7484 -0.8307 -0.1957 -2.1185 -1.4836 -2.4449 6.1125 -3.1469 2.5259 1.4513 1.907 4.1235 2.5904 2.0525 0.988 4.8047 4.48 -0.5813 0.5468 -1.7374 -3.4424 6.1079 6.5079 6.8128 -0.5609 -1.4373 -2.0361 -0.0973 0.1019 0.6118 0.8873 -1.2198 -0.5196 -0.1266 2.149 0.1279 2.4036 1.393 -0.7247 -0.952 0.8594 -0.1116 1.5314 0.7707 -1.5019 -2.0427 -1.1563 0.2217 -1.4821 -1.111 2.9415 3.3885 1.6107 -1.4906 0.1999 -1.0495 0.4684 -1.2713 0.724 -0.455 0.1257 -0.9608 -0.4508 0.7424 0.5651 -0.474 0.0314 -0.0025 0.5028 0.4858 -0.0096 -0.0214 0.9192 -1.7864 -1.4113 -0.8838 1.6283 0.0195 1.1156 1.3709 1.0079 -0.8615 0.0508 0.8836 0.8573 -0.7932 -0.4445 0.7674 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000D0900000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.303 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10726558 24 10881393223300998104 11046707 91 18333730208829885844 11806522 49 18260830414897640860 12500047 106 18192987123847990636 13214271 11 18059288773458174276 13288520 33 18409450271688923862 15099037 37 18343021064825791196 15375462 189 18333453161706027315 17834072 33 18334018302826187484 17862501 102 18260545602847262408 18186145 218 12179846121398753342 18927931 339 18343587326283426526 19422 9 18335708217574505636 200 152 18113052731740221780 20671657 53 17749112222435599548 20871998 184 18130788919342844797 21267235 1 18335711549904832739 21650355 55 18413109437538356153 2297311 6 18202013101353371060 232386 152 18411145761510748325 23402539 116 18342170072674372934 23557571 272 18130232562443849260 23559900 14 18337101354415080552 2748010 2 17620218450545338773 3086196 2 18342738498637451184 3312278 4 18335137561869473977 5104073 3 18271237206876994442 7062679 117 18334863810056325310 76465 3 18199462345787715127 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 302.47 9.51 1.99 0.89 12.81 0.57 -0.09 -4.51 0.75 -2.08 0.28 -0.11 -0.1 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 615.511 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 177.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 40 34 30 49 46 41 17 25 38 23 6 20 48 39 29 27 43 45 9 16 1 44 47 3 26 8 5 21 11 10 13 28 7 35 33 24 32 22 50 12 31 2 18 42 14 15 19 37 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.34 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 16 1.16 2 -0.34 20 0.36 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 4 -0.9 5 0.27 6 0.14 7 -0.14 9 0.27 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 3 1 4 cation 1 4 donor 6 7 10 11 12 13 14 rings 16 1 0 1 0 0 0 0 1 1