3121 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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 26 8 4 5 8 11 6 12 13 7 14 15 9 16 17 10 18 19 20 21 22 23 24 25 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0361 -0.0363 0.0033 -1.2719 1.2906 -2.5822 2.5926 -0.0073 -3.8289 3.8041 0.0205 -1.218 -1.3027 1.3229 1.2442 -2.6438 -2.5834 2.692 2.5748 -3.8806 -4.7283 -3.8333 3.758 4.7237 3.8651 0.0365 -2.0835 -1.6209 0.2266 0.9645 0.912 0.351 0.3283 -1.2331 1.0594 1.0956 0.2489 2.0088 0.9869 0.8661 1.9763 -0.701 0.3685 -0.7237 0.3657 1.023 0.5815 2.1093 2.1471 0.6655 1.0526 -3.022 0.9381 -1.2811 0.3127 -0.1373 -0.1867 0.3741 0.3715 -0.1204 -0.1333 -0.1376 1.411 0.1953 -1.2345 -1.2832 0.0783 0.0737 1.4704 0.0826 1.4667 -1.226 0.2674 0.1762 0.1636 0.2713 -1.2297 0.6527 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000C3100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.2122 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18187085027039450149 10922049 32 18411426110994959046 12138202 97 17988647457818087428 14325111 11 18410575088968888112 14993402 34 18334294300970710804 15775835 57 18412260640283693185 170605 34 18341614772273879357 21524375 3 18412543206219039792 23235685 24 18412541011501359496 23402539 116 17988635303129730908 366044 4 18272369784650814540 528862 383 17969210166708419594 81539 233 18261952947033080927 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 5.46 1.74 0.84 0.08 1.03 -0.09 -3.63 0.03 -0.02 -0.03 0 0.31 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 352.683 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 124.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 27 8 33 23 26 39 36 18 40 6 29 30 11 42 43 24 16 3 17 10 32 20 41 31 25 12 13 22 37 35 15 7 28 38 9 14 34 19 4 5 21 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 2 -0.57 26 0.5 3 0.06 8 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 9 hydrophobe 3 1 2 8 anion 5 3 4 5 6 7 hydrophobe 10 0 0 0 0 0 0 0 1 1