119216 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 8 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 2 2 3 3 4 5 5 5 6 6 7 7 9 10 11 11 12 12 13 13 13 14 14 14 15 6 13 7 14 8 19 15 9 10 11 8 9 8 10 16 17 12 18 15 20 21 22 23 24 25 26 27 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 11 5 18 12 15 20 3 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 1.3448 2.5362 3.2884 -5.5028 -0.7341 0.9918 1.593 1.9679 -0.3592 0.2419 -2.1428 -3.1603 1.5036 2.9772 -4.5455 -1.0903 -0.0388 -2.3642 3.3604 -3.0314 2.2656 0.5517 1.8255 2.143 3.4271 3.7336 -4.671 2.555 -2.0823 0.5827 0.1922 -0.4507 1.2394 -1.0999 0.2434 0.8924 -1.4469 -0.8127 0.003 3.211 -2.5187 -0.5078 1.6952 -2.4978 -1.8354 1.5504 1.0255 2.7115 3.2359 4.2389 -2.9431 -1.69 -3.2951 -1.5544 -0.3141 -0.1944 -0.2541 0.3632 -0.2549 -0.2852 -0.2241 -0.2545 -0.2853 -0.2243 -0.255 0.0952 0.9422 1.0898 0.0555 -0.3287 -0.1999 -0.5544 -0.32 0.4277 1.5488 1.4822 0.7537 1.6575 1.6456 0.9467 -0.2683 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001D1B000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.8822 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18334858260251976539 11471102 20 18410011035630702679 12346645 6 18342742926838268039 12507560 14 18339638928246238995 12644460 14 18335425681123577691 13134695 92 18339070515146697405 13140716 1 18121774199726949360 13922767 16 18341050808687265549 14178342 30 17975124663145188747 15442244 35 18339928095799013985 15501101 241 18259987076177406351 16945 1 18338222873343907422 17041 49 18341618058087306795 20339313 130 18341334392208179431 20559304 39 18412547608592056229 20645477 70 18408885110123393999 20671657 1 18341051929457185799 20871998 22 18125724491486842870 21041028 32 18267861688045141453 21296965 67 18264203612975640190 21524375 3 17839739610004677588 2255824 54 18339364166149872799 22854114 111 18340207517770918101 2334 1 17617658095616343804 23419403 2 17972004047298000212 2748010 2 18194949765262182028 3060560 45 17988935469571739518 3071541 37 18261119611872076700 3091708 16 9358431106257034128 31174 14 18335414677686364581 5104073 3 18410580604746036171 53812653 166 18338796835604167892 54173680 148 17689433780754099214 58807428 26 18051390049760278760 7364860 26 18342176704135461220 81228 2 17690841155758828814 84936 182 17914614101588973897 9999458 23 18263648527133751092 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 285.22 7.07 2.86 0.79 11.88 1.57 -0.14 -1.75 -1.22 -3.72 -0.86 -0.31 0 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 588.986 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 165.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 -0.15 11 -0.18 12 -0.14 13 0.28 14 0.28 15 0.5 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.36 20 0.15 27 0.06 3 -0.53 4 -0.57 5 0.03 6 0.08 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings 15 0 0 0 1 0 1 0 1 2