29970335 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 9 12 16 1 1 9 3 8 10 17 1 1 10 1 9 11 18 1 1 11 2 13 10 19 2 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 1.3237 1.6313 -0.9348 -0.1301 4.3452 -3.27 -1.9736 -0.6734 -0.1547 1.2915 2.1606 0.3167 3.5899 -3.16 -4.3624 -0.7985 -0.2302 1.6796 2.1733 0.3426 4.0505 3.6239 -2.0064 -0.5818 0.2268 5.2516 -4.2825 -5.2701 -4.4278 -1.635 1.0034 -2.1815 2.4766 0.8457 -0.6663 0.5855 0.219 -1.049 -1.3273 -0.0953 1.3791 -0.3277 0.1072 0.6656 0.0149 -0.9368 -2.1991 0.187 1.7109 -1.1637 -0.524 1.1809 -2.9517 3.2856 0.6727 0.4769 0.1849 1.7426 1.0841 0.2753 -0.2642 0.6618 -0.2473 1.0024 -0.4707 0.0515 -0.6358 -0.2466 -0.4715 -0.1341 -0.0013 0.0548 -0.6584 1.1235 -1.7249 -0.7838 -1.5322 -1.1802 -0.5369 1.0755 -1.2936 -0.7416 0.2575 0.0594 -1.7327 -0.2834 -0.4805 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01C94F9F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.5085 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.802 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18272653424285787215 11132069 177 18342733035607608910 11471102 20 18411696565048665157 12032990 46 18412272717900456774 12500047 106 17603581929020327747 13221675 6 18413107260100187174 13380535 76 18413952788847899142 14252887 29 18059305291796626679 14911166 2 18342740723662379060 14943859 89 18410293640183837902 14993402 34 18202560683370299935 15775835 57 18407758136152532159 16945 1 18343027683359630356 17846911 113 18413384328672502160 193761 8 17764868391559916492 20201158 50 18334577910841209195 20279233 1 17968100802741975843 20588541 1 18342742918374816934 20645477 70 18338510816657910759 21256008 23 18341058479314045145 21501502 16 18051978318012717902 2334 1 17908702074668247564 23402539 116 18201992218794908758 23402655 69 18269261388682188253 23419403 2 15325237782557405991 2748010 2 18126001817635395468 3312278 4 18335424538952550473 353137 74 18339080393671802024 528886 8 18272365390983822638 53655031 270 18410291368029963936 537710 114 18411142441617313268 53812653 166 18412259562420760922 53812653 8 18340205194093273668 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 267.09 6.47 1.85 0.82 1.38 0.11 -0.07 1 0.51 -0.21 -0.24 0.22 -0.1 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 535.42 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 156 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 17 14 13 12 15 8 2 16 7 11 4 10 3 9 6 5 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