5460048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 11 12 7 10 8 11 9 12 10 11 12 8 9 13 14 15 16 17 18 19 20 1 1 1 1 1 1 2 2 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 -0.0069 2.48 -1.4054 -1.8404 3.788 -3.3529 0.1134 1.3153 -1.1738 -1.027 3.6405 -2.5309 0.2908 1.1867 1.445 -2.0594 -1.0522 -1.0152 4.4586 -2.5945 -1.4016 -0.4262 1.0202 -2.4323 1.4596 1.9046 -0.5249 0.3801 0.2811 -2.2965 0.2505 1.7854 -1.1309 0.9561 1.0685 -0.3121 0.993 -2.9075 -0.4802 2.3013 0.5882 -0.1549 0.5286 -0.3792 0.1499 -0.3575 -0.5344 -0.2974 -0.6661 0.5213 0.0638 0.5376 -1.4318 0.6268 -1.1406 -0.899 -1.4933 1.4368 0.1561 1.508 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053505000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.2694 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.224 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18047475513112792967 12138202 97 18272655636041093934 122479 349 18342458136305196488 12932764 1 17203047516938392190 13380535 76 18271242725129305870 14123255 52 18265610992244097957 170605 34 18128255580159607229 18186145 218 18127700335293183756 20524608 308 18341899610057333478 20653085 51 17702956833177847724 20871998 184 18199759196235778911 21499 59 18265890268445310717 21524375 3 18270957921352513052 23402539 116 18129379483397754999 23500284 214 18343308054487931376 305870 269 18120375345842265785 528862 383 17899973833491961195 58734987 124 18195804304718879120 58734987 24 18411978104740249855 68521 5 18266461099589873511 7364860 26 17619069426201680325 81228 2 18263656227989019915 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 211.74 5.46 2.47 0.76 4.42 1.12 0.01 -3.74 -0.22 -2.32 -0.3 -0.19 0.03 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 404.885 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 126.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 52 45 53 48 83 82 7 65 27 16 19 15 26 80 69 70 37 31 84 11 68 62 23 72 38 71 39 86 51 12 25 20 81 59 76 67 10 78 61 74 35 33 56 79 6 57 4 54 29 30 66 24 22 40 77 14 43 32 49 28 42 13 17 75 50 44 2 21 85 73 9 55 63 5 58 41 64 3 8 36 47 18 34 46 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.43 10 0.66 11 0.66 12 0.66 18 0.06 19 0.06 2 -0.43 20 0.06 3 -0.43 4 -0.57 5 -0.57 6 -0.57 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 4 acceptor 1 5 acceptor 1 6 acceptor 12 0 0 0 0 0 0 0 1 1