10187 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 8 8 8 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 9 10 11 12 12 13 13 14 14 15 15 16 17 8 25 10 26 11 27 6 8 10 7 8 11 9 12 9 13 18 14 15 16 19 17 20 16 21 17 22 23 24 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 2 1 2 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 22 23 24 25 26 27 0.0001 -2.544 2.544 -1.225 1.2251 -1.2251 1.2251 0 0 -2.4504 2.4505 -2.4505 2.4505 -3.6587 3.6587 -3.6588 3.6587 0 -2.4744 2.4743 -4.6045 4.6103 -4.599 4.5988 0.8344 -1.6671 3.479 2.2774 2.2692 2.2691 0.2192 0.2192 -1.193 -1.193 0.9069 -1.8806 0.9061 0.9061 -1.8798 -1.8798 0.2088 0.2088 -1.1823 -1.1824 -2.9707 -2.9677 -2.9676 0.7442 0.7341 -1.726 -1.7264 2.6219 2.6791 2.536 -0.0016 -0.0001 0.001 0.0003 0.0002 0.0001 0 0.0003 -0.0001 0.0002 0.0002 0 -0.0002 0.0001 -0.0002 0 -0.0004 -0.0003 -0.0001 -0.0003 0 -0.0001 -0.0001 -0.0005 0.3514 0.005 0.0012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000027CB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.5027 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410571790423305792 10616163 171 18412267271760872511 10967382 1 18194401323339034086 11132069 177 18411411821617646946 11471102 20 18410288116565881494 12032990 46 18410860961981631747 13140716 1 18410856516695417786 13221675 6 18410573985157063682 13897977 150 18410853265399893100 14144814 61 18410855447269822202 15196674 1 18410575088958176135 15442244 35 18338516314062867162 15536298 74 18343021112160011066 16945 1 18410855460128350182 17804303 29 18411706456469188966 18186145 218 18272095963231933290 200 152 18059564811454382295 20510252 161 18343865506687762305 21267235 1 18410865360028318243 21501502 16 18410576188475000718 221490 88 18336554905683656538 2334 1 18410574019516503238 23366157 5 18040997371602226420 23402539 116 18342447145257013567 23463225 33 18409448085413550030 23559900 14 18341608196984884880 238 59 16092871369060112037 2748010 2 18410854369211827966 335352 9 18050568443442452222 350125 39 18410298007801801961 5104073 3 18410292510180074691 53812653 166 18271240629137727736 69090 78 18343015588800673383 7364860 26 18341894142885485016 7832392 63 18267303136211895906 84936 31 16055761919392923662 8809292 202 18261116295978385275 9709674 26 18411705391291451966 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332.24 6.35 2.44 0.6 0 0.6 0 -0.57 0 0 0 0 -0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 758.95 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 172.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 23 1 -0.53 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 27 0.45 3 -0.53 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 donor 1 2 donor 1 3 donor 6 4 5 6 7 8 9 rings 6 4 6 10 12 14 16 rings 6 5 7 11 13 15 17 rings 17 0 0 0 0 0 0 0 1 48