7080 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 6 6 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 2 7 9 8 10 4 9 11 10 12 6 7 13 8 14 19 20 21 22 15 23 16 24 17 25 18 26 16 27 28 18 29 30 1 2 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 0 0 -2.4511 -2.451 2.4511 2.4511 1.2254 1.2254 -1.2255 -1.2254 -3.6764 -3.6764 3.6765 3.6764 -4.8847 -4.8846 4.8847 4.8846 1.2254 1.2253 -1.2255 -1.2254 -3.7001 -3.6999 3.7001 3.6999 -5.8249 -5.8248 5.8249 5.8248 -0.7046 0.7045 -0.7058 0.7058 -0.7058 0.7057 -1.3924 1.3923 -1.3923 1.3923 -1.3929 1.3928 -1.3929 1.3929 -0.6955 0.6957 -0.6956 0.6957 -2.4825 2.4825 -2.4824 2.4824 -2.4808 2.4807 -2.4807 2.4807 -1.2392 1.2393 -1.2392 1.2394 -0.0001 -0.0002 0.0002 0 -0.0001 0.0001 -0.0003 -0.0001 0.0002 -0.0002 0.0002 -0.0001 -0.0001 0.0003 0.0001 -0.0001 -0.0001 0.0004 -0.0003 -0.0001 0.0003 -0.0003 0.0003 -0.0002 -0.0003 0.0004 0.0002 -0.0002 -0.0002 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001BA800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.3119 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18340488966682867743 11401426 45 18411134744676832739 11471102 20 18411135835857001836 11806522 49 18409448106724719796 12107183 9 17689997838619030065 12236239 1 18410855460128161801 12403259 415 18410566292865686604 13167823 11 18410572885640070215 13288520 33 18412829070636262446 13533116 47 13973695984068135180 13675066 3 18410574023806156906 13862211 1 18410569587105277831 15196674 1 18410575084663078913 15536298 74 18413671309617886210 15788980 27 17894633642928309169 17804303 29 18412828001295115017 17834072 33 18342455967072035294 1813 80 17022904544938916100 18186145 218 17822004311328429262 18522853 276 18413671309407000184 19141452 34 18342458166601972439 200 152 18059853974142821739 20645477 70 18342177726638689574 21267235 1 18410864260516476098 21279426 13 18266741277074653612 21421861 104 17751916917636878058 21452121 103 18200301239042680136 221490 88 18263650730446491027 23402539 116 18343576352620671703 23402655 69 18342174457756756757 23559900 14 18341891913871467480 2871803 45 18333445430654228334 3004659 81 18333734581629053550 335352 9 18338516339573916094 34797466 226 17131839819155038900 34934 24 18410851066382133090 3545911 37 18410857659151430356 4214541 1 18410856538429028485 474 4 17386574703485929828 4921388 177 16226340312513870363 4990 188 18131077017391007044 5104073 3 18410856563934757832 69090 78 18413386544490758439 7495541 125 17274535546135174059 77779 3 18410856559639789572 9709674 26 18411426111042945102 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 370.43 10.59 1.75 0.62 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 853.842 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 171.5 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 24 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 7 -0.15 8 -0.15 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 4 6 1 2 3 4 9 10 rings 6 1 2 5 6 7 8 rings 6 3 4 11 12 15 16 rings 6 5 6 13 14 17 18 rings 18 0 0 0 0 0 0 0 1 1