2578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 12 12 11 12 10 7 7 8 10 9 10 17 11 13 14 12 15 16 18 19 20 21 1 1 2 2 1 1 1 1 1 1 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 -4.2047 3.6917 0.3096 -1.7696 -0.7999 1.5576 -0.6819 -2.1299 2.8305 0.3521 -2.58 3.4246 -2.848 -2.1017 2.7062 3.5014 1.5756 -2.619 -1.8951 4.3893 2.7588 1.429 -0.4395 1.577 -2.4208 -0.4041 -0.3288 -1.862 0.1909 0.3241 0.366 0.7048 0.8634 -0.5254 1.0312 1.1414 -0.4145 -1.3192 -0.1043 1.4699 1.3418 1.5961 -0.8042 -1.6893 0.8902 -0.0418 0.4257 0.5803 0.1353 0.4652 0.7855 0.6495 -0.8919 -0.5047 0.8813 1.1705 1.5042 1.238 0.3668 -1.6277 -1.2708 -0.3135 -0.971 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000A1200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 12.9749 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10726558 24 18337954485211681861 11127187 94 18200050519873004262 11206711 2 18265888249473136215 11769659 78 14333402333327389908 12138202 97 18413106182021444887 12932764 1 18187931728555190592 13549 16 17418088776574525381 15279308 100 18410565219213241201 15775835 57 18040149608770569957 18186145 218 18343580707533250545 20201158 50 17703240537696356886 20279233 1 17775566464095056810 20645476 183 18041003946554039634 20645477 56 18336545005551950104 20645477 70 16988848280618088516 20653085 51 17677065619424755388 20711983 171 17603304851483297894 20871999 31 18337959007543401246 21293036 1 18341608218000986769 22218785 32 18412262796599778335 23526113 38 17489295404246319024 23557571 272 18265898141067687956 23559900 14 18272369785510768176 2748010 2 18055626463255175896 3248919 1 17775009015899841872 81539 233 17896308113749775515 9882013 296 10953753208895643158 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 224.01 7.04 1.74 1.23 0.08 1.12 -0.37 -2.74 -3.45 1.25 -0.04 -0.84 -0.17 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 397.475 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 146.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 57 27 74 30 77 58 40 15 32 53 81 79 50 60 43 12 69 49 55 7 47 76 80 67 5 34 21 2 51 36 3 46 24 28 52 44 11 54 33 22 64 78 82 48 70 23 45 20 9 73 56 26 65 39 6 19 37 10 72 18 59 63 62 66 61 38 83 31 41 13 17 68 35 29 16 42 75 4 71 25 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.29 10 0.69 11 0.29 12 0.29 17 0.37 2 -0.29 3 -0.57 4 -0.16 5 -0.18 6 -0.73 7 -0.02 8 0.3 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 3 acceptor 1 6 donor 12 0 0 0 0 0 0 0 1 2