14560951 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 9 8 8 8 8 8 7 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 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 10 11 12 9 24 12 25 13 26 14 8 14 23 9 12 16 10 17 11 18 13 19 20 21 22 15 27 28 29 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 12 9 16 2 1 9 3 10 8 17 2 1 10 1 9 11 18 1 1 11 2 10 13 19 1 1 12 2 8 4 20 2 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 -2.2414 -1.2353 0.5187 0.0494 -3.9364 3.2244 2.1137 0.7778 -0.0529 -1.4861 -2.081 0.0775 -3.4467 3.2247 4.4938 0.8705 -0.0507 -1.5153 -2.2116 0.6283 -3.3806 -4.1575 2.2286 1.4388 0.0349 -3.296 5.321 4.7198 4.3822 -2.1403 1.2422 -2.4934 1.3781 1.6407 0.8768 -0.1545 -0.1032 -1.3094 -1.178 0.1882 1.2101 0.362 0.3426 0.1382 -0.1464 -1.4419 -1.3692 0.2976 2.0622 0.3025 -0.3917 -0.5283 -2.5451 0.5107 2.2976 0.6529 -0.93 0.5448 -0.3727 0.3649 0.2759 -1.6189 0.215 1.3848 -0.3822 0.1661 -0.2798 0.2272 -0.1029 -0.2027 0.5505 0.2789 -0.5041 1.2603 -1.3674 1.3067 -1.1871 0.2085 1.642 0.199 -1.3202 -0.035 -2.0517 0.5376 -0.0074 -0.5637 -1.5133 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00DE2EB700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.5208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.796 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18410568505084567304 11543360 7 15697703879117291529 12119455 92 16989125331520105628 12500047 106 18343582945184493662 12932764 1 17676474078032287052 13380535 76 18411138013532365691 13380536 53 17749677281207283509 14897335 6 18340764858402118227 14993402 34 18186800322268048892 15775835 57 18408323268075784594 16945 1 18409443674482150061 18175812 5 18059575823476216012 18186145 218 18059855060664267208 20510252 161 18128819822739728058 20528008 55 18273211993272515152 21501502 16 18194685005939828764 22344851 262 18334018293655769987 22959321 45 18260268542617007434 23402539 116 18201432562812624828 23402655 69 18197203769080321173 23419403 2 17331914775911697373 23463225 33 18259983751962584498 23559900 14 18273498975299197404 2748010 2 17901387792771278469 3250762 1 17322383805395195980 43471831 8 18334851719217660802 449060 62 18338803290834421401 53812653 166 18342457023697391201 6333449 129 18272367602654570775 7364860 26 18055354639270932790 75552 356 18338236075931080214 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 267.09 6.43 1.9 0.91 3.02 0.97 0.07 -2.03 -0.8 -1.11 0.09 0.38 -0.28 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 534.538 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 156.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 13 7 15 18 10 5 12 19 9 8 3 4 2 14 16 11 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.34 10 0.34 11 0.28 12 0.56 13 0.28 14 0.57 15 0.06 2 -0.56 23 0.37 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.3 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 2 8 9 10 11 12 rings 15 5 5 0 0 0 0 0 1 2