662768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 6 6 7 8 10 11 12 13 13 14 14 15 15 16 16 17 18 9 10 12 18 11 17 5 8 9 10 7 8 9 11 12 13 14 15 19 16 20 17 21 18 22 23 24 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 2 1 1 1 1 2 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 -1.4517 -2.9028 2.1597 0.571 -0.394 2.3881 1.2976 1.9272 0.2437 -1.538 2.7112 -2.8343 4.0882 -4.1054 4.3957 -5.13 3.189 -4.6151 4.7904 -4.3073 5.3744 -6.1908 2.9069 -5.1624 2.2863 -1.8897 -1.6584 0.8006 -0.1423 2.002 2.8726 0.762 2.1087 0.4952 -0.4123 -0.1721 -0.5045 0.3805 -1.8859 -0.6096 -2.5458 -1.8871 0.3179 1.4439 -2.3434 -0.3956 -3.5884 -2.8191 -0.0011 0.0018 -0.0018 -0.0003 -0.0006 0.0013 0.0006 0.0006 -0.0003 -0.0016 0.001 -0.0005 0.0022 -0.0013 0.0001 0.0004 -0.0024 0.0021 0.004 -0.003 0.0003 0.0002 -0.0046 0.0035 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A1CF000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.0091 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 43.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18196092144858832062 10967382 1 18266741466063763716 116883 192 18410293575432397821 11806522 49 18408323280992282752 12107183 9 18270129989946163361 12403259 327 15123500415406113774 12506688 2 18413671322307732904 12553582 1 18339632369794163958 12841375 25 18409728443772499812 13533116 47 18270681012822908363 13740256 8 18410013225900610030 138480 1 18410855507436670720 13955234 65 18196936792963616697 14576447 43 18410015438077702022 14767858 380 18262254291383091358 14790565 3 17689158228575096548 14866123 147 17836369246488860859 15042514 8 18050848814886776562 15196674 1 18410573989647105863 15342816 4 18337398128291899766 15352361 1 18410573959403162123 15442244 35 18412548704220322897 15477762 27 18409730672955523920 15536298 74 18341330093140705291 15885798 251 18409449163540031625 15927050 60 17693936706894835852 17492 89 18266740375791729075 1813 80 17603585235717917181 18186145 218 17603857945098678531 19141452 34 18268434521103647289 20261772 1 17917704699804346574 20281475 54 18410297994869440309 20291156 8 18411417284816157714 20374829 77 18334290938026999219 20403669 9 18340772550556910719 20645477 70 18262512718937627811 20871998 22 18410852157530777128 21250096 35 18412543193418533939 21267235 1 18411428297149448791 21478907 32 18338234865109317241 221490 88 18263087776261691787 2255824 54 18193561283707999404 23557571 272 18057045709945228358 23559900 14 18410567427026858977 2871803 45 18261672584532410826 3004659 81 18113900429620478422 3091708 16 8994217887946325865 314173 41 18410299103102917054 335352 9 18338798910579917333 33824 294 18266739263067528256 3421961 26 18411980290714871896 4214541 1 18410573960004198017 4283 87 18338786905608858607 4416823 128 18410292488705191764 46194498 28 17458907149322953159 465052 167 18343027709198564855 4921388 177 16009325296030129371 5104073 3 18271533095589851195 7364860 26 18340485689696362048 7970288 3 18410570643699725635 83771 10 18410855438663900804 8863177 126 17896899831489709051 9709674 26 18190180285848318123 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.34 9.58 3.06 0.6 3.84 0.73 0 -7.09 0 -1.29 0 0.05 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 768.704 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 10 12 4 14 5 8 11 7 2 15 6 9 3 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.2 10 0.68 11 0.14 12 -0.05 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.01 18 -0.11 19 0.15 2 -0.08 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.28 4 0.51 5 -0.65 6 -0.34 7 -0.34 8 0.19 9 0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 5 acceptor 3 4 6 8 cation 3 4 7 9 cation 5 1 4 5 9 10 rings 5 2 12 14 16 18 rings 5 3 11 13 15 17 rings 5 4 6 7 8 9 rings 18 0 0 0 0 0 0 0 1 1