4947 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 8 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 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 12 13 14 14 14 7 11 12 25 13 26 15 27 11 7 14 16 17 18 19 9 10 11 13 20 12 21 15 15 22 23 24 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 27 -2.1076 1.9519 3.5755 4.0728 -1.5147 -4.3307 -3.4933 0.1656 1.2312 0.4121 -1.2026 1.7244 2.5434 -5.818 2.79 -4.0668 -4.083 -3.7091 -3.7113 1.0464 -0.3909 -6.0921 -6.3954 -6.1091 2.9137 3.2163 4.6745 -0.0513 -2.7078 1.7977 -0.9266 2.173 -0.9616 0.3082 0.4814 1.3814 -0.8915 0.9748 -1.3644 0.9085 -0.6573 -0.4644 -1.5771 -1.564 0.9027 0.9067 2.4531 -1.624 -0.0893 -1.5871 -0.0747 -2.855 2.7015 -0.162 0.0042 -0.0006 -0.0056 -0.0028 0.0004 0.0043 0.0025 0.0034 0.0011 0.0036 0.0029 0.0013 -0.0011 -0.0125 -0.001 -0.8641 0.8864 -0.8928 0.8946 0.0001 0.0046 -0.9071 -0.0104 0.8673 -0.0027 -0.0053 -0.0041 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000135300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.5174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.455 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18410009970241397245 11806522 49 18336265660899837886 12032990 46 18412266099244934356 13862211 1 18336828577216688098 14178342 30 18052527781990356690 14251717 144 18411136948211567299 14252887 29 17775574112857025558 15196674 1 18410573976841396705 15375358 24 18114463452693533723 15375462 189 18059849580438861103 15477762 27 18410013200083307518 16945 1 18338797802246025120 17834072 33 18272650186487042487 200 152 18343580733561231321 20279233 1 17895198826633950899 20281475 54 18341051813899322161 20645477 70 18411698773157993823 21267235 1 18411990143333159383 21501502 16 18266183841917626121 21501925 9 18337382756266018826 221490 88 18337395941552165538 22485316 2 18412261762055894175 22959321 4 18409729534456790155 23402539 116 18114456782261130725 23402655 69 18412260645169270525 23557571 272 17313097523935178341 23559900 14 18194673778879271875 25610 137 18411138047865730325 2748010 2 17691398621434704174 2871803 45 18334574629364986135 33824 294 18408603677663540755 42630746 31 18341893026146424300 5104073 3 18411136909667742793 581208 293 18410572907114737888 602551 16 15194712562822825119 8809292 202 18187370955923737835 9709674 26 18336834100011718443 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 279.35 8.95 2.04 0.58 11.84 0.3 0 2.13 -0.03 -1.43 0 0.04 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 579.019 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 21 18 5 13 20 19 11 6 7 9 2 8 3 17 4 10 16 22 15 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.43 10 -0.15 11 0.63 12 0.08 13 0.08 15 0.08 2 -0.53 20 0.15 21 0.15 25 0.45 26 0.45 27 0.45 3 -0.53 4 -0.53 5 -0.57 7 0.28 8 0.09 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 14 hydrophobe 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 6 8 9 10 12 13 15 rings 15 0 0 0 0 0 0 0 1 14