130801 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 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 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 2 3 9 4 11 5 7 6 8 12 18 19 10 14 8 20 21 12 22 13 15 13 23 24 25 16 26 17 27 17 28 29 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 2 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 -2.0718 -0.6785 -2.655 0.1529 -4.1476 1.5845 -1.882 -0.4926 -3.153 2.1351 -0.0911 -4.3237 1.2911 2.5101 3.5273 3.8927 4.4015 -4.5808 -4.5801 -2.3304 0.0898 -3.0238 -0.7008 -5.2897 1.7001 2.1728 3.9465 4.5665 5.4746 -0.4256 -0.5945 0.8482 0.5622 0.7401 0.3977 1.9859 1.8354 -1.4092 -0.9104 -1.8683 -0.7541 -2.0219 1.4724 -1.1035 1.2674 -0.0216 1.186 1.1846 2.9733 2.7538 -2.4786 -2.7689 -1.2391 -3.0306 2.5055 -2.1082 2.1191 -0.1866 0.0001 -0.0001 0 -0.0002 -0.0006 -0.0002 0 0 0.0006 -0.0002 -0.0003 0.0006 -0.0005 -0.0001 0 0.0003 0.0005 0.8992 -0.9014 -0.0001 0 0.0012 -0.0004 0.001 -0.0007 -0.0001 0.0001 0.0006 0.0008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001FEF100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.3118 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.427 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18411128143512870699 10608611 8 18337669715636657781 10616163 171 18412265030056839343 10967382 1 18410574011026795430 11132069 177 18411976970599579057 11471102 20 18410570682363805174 11806522 49 18338795727660971615 12403259 226 18410286978742634148 13140716 1 18050287269102831266 13221675 6 18412261726947277430 13380535 76 18409731768135527538 13862211 1 18410850005810307439 14178342 30 18051683348665592384 15196674 1 18410573985151457637 15309172 13 18341339945774849675 15442244 35 18122343471856458034 15536298 74 18342458127746572678 16945 1 18122626050370497895 17492 89 18337670810964835203 17802600 8 18411132528763975320 18186145 218 18409730629916115436 19591789 44 18339923834743388215 200 152 18202557385130841581 20510252 161 18272090478485220480 20645477 70 18342174432087550287 21267235 1 18410583885083080727 21501502 16 18266177231920415313 221490 88 18338243669665770882 2334 1 18410573985156842820 23366157 5 17969791761352632450 23402539 116 18341604949425223870 23402655 69 18341891874768193573 23463225 33 18408603651745660484 23559900 14 18268706117734626762 2748010 2 18410575088968608845 2871803 45 18408317774643853311 3312278 4 18411700972101822641 335352 9 18122626058944582686 34934 24 18410286983216533799 350125 39 18410012126769024228 43471831 8 18334572400140212506 474 4 17241616202976763524 4990 188 18060429001623446582 5104073 3 18410575067488491960 537710 114 18410298050709263980 58051976 378 18341328907571554108 69090 78 18343579672377450046 7364860 26 18269838606021185222 77779 3 18411702079791869765 8809292 202 18260553346225313643 9709674 26 18411143515053363934 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 349.85 7.88 2.12 0.62 0.09 0.01 0 0.22 0 0.02 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 805.945 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 165.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 0.03 11 -0.15 12 -0.29 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -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 3 -0.14 5 0.28 7 -0.15 8 -0.15 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 5 1 3 5 9 12 rings 6 1 2 3 4 7 8 rings 6 2 4 6 10 11 13 rings 6 6 10 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 1