86398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 7 7 7 8 9 9 10 11 11 13 13 14 14 15 16 17 12 12 8 12 10 12 15 17 24 18 8 9 11 10 14 15 13 16 19 16 20 17 18 21 22 23 1 1 1 1 1 1 1 1 1 3 2 1 1 1 1 2 2 2 1 1 1 2 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 -3.0065 -2.6386 -1.0315 -3.1187 3.1888 2.488 0.3009 -0.8827 1.5416 -2.0735 0.2559 -2.4426 -2.1444 2.5156 1.9839 -0.9594 3.5227 2.5004 1.1597 -3.0832 1.5552 -0.9752 4.4458 3.7457 1.9715 2.073 1.2069 0.0637 0.7801 0.1995 -0.8347 -0.1462 -0.1569 -0.7985 -2.229 1.317 -2.1742 0.3272 0.1366 -2.8947 0.9017 0.257 -2.8216 -2.6839 -0.0509 -3.9799 1.3858 1.1138 -1.0151 1.1397 -0.2053 0.2048 -1.7376 2.9173 -0.3355 -0.1663 -0.5787 0.0677 -0.2616 0.0305 0.1451 0.3297 -1.85 -0.0228 -0.414 1.7521 -0.3869 0.3295 -2.8253 0.0317 -0.1257 -2.5122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001517E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.6399 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11221954 11 17488441118198415552 11640471 11 17749392606596033820 11725454 13 17056352770961474096 12716301 132 18341893030167280330 13134695 92 16415487017571314728 13140716 1 17978241778710355523 13294875 104 17985542247997639226 13538477 17 18042117829189717886 13764800 53 18340218452562221707 13878862 14 17257376242010072257 13898156 1 17896026805981487762 13965767 371 17969222235519607148 14787075 74 16092647648392162678 14817 1 14823550345082631442 15669948 3 18262237849267372550 15852999 172 18120346818885659871 16752209 62 18335974376360540431 16945 1 18339081617579349407 18186145 218 17775290438872721025 19049666 15 17845947268293149906 20510252 161 18269285718922632003 20511035 2 18339356345067856278 21486144 27 16557915687268684098 21524375 3 18269837523615463287 22112679 90 17968366957491142558 22149856 69 18120942703778129989 23175994 123 16844474716184476148 23236772 104 17605282984797708886 2334 1 18337962194662491799 23493267 7 17750254554749997235 23526113 38 17489323974827915550 23557571 272 17986391311228706710 23559900 14 18201173057690788718 23598291 2 17603298259157040854 23598294 1 18262527003650727354 25 1 17630063580048102349 25610 171 18127122193992937930 2748010 2 18264785259301606871 3071541 236 18334847351288258723 350125 39 18265913362389645471 6049 1 17631743792977034506 621550 5 17125120793892304790 6442390 28 18128001679321492467 7097593 13 17677593299080355786 7364860 26 17910677557771812703 77492 1 17676764396246310062 81228 2 18196941178346797327 84936 182 17768240211713400665 88987 49 18338789113221191250 9841814 1 17039780141376454187 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.18 5.42 2.34 1.67 1.31 0.82 -0.92 -2.24 -0.1 -2.64 0.04 2.09 -0.39 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 755.14 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 176.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 5 6 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.34 10 0.08 11 -0.15 12 1.24 13 -0.15 14 0.02 15 -0.3 16 -0.15 17 -0.3 18 0.54 19 0.15 2 -0.34 20 0.15 21 0.15 22 0.15 23 0.15 24 0.27 3 -0.36 4 -0.36 5 0.03 6 -0.56 7 0.05 8 0.08 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 5 3 4 8 10 12 rings 5 5 9 14 15 17 rings 6 7 8 10 11 13 16 rings 18 0 0 0 0 0 0 0 1 1