5406463 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 7 7 7 6 6 6 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 4 5 5 5 6 6 6 7 7 8 10 10 11 12 13 13 14 14 15 15 16 3 9 22 8 11 12 23 5 8 10 6 17 18 7 19 20 9 12 9 11 13 14 21 15 24 16 25 16 26 27 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 25 26 27 -2.6708 0.475 -3.9258 0.266 -0.5048 -1.9279 -2.5777 -0.4341 -1.7649 1.5776 1.6271 -3.8671 2.7617 2.9723 3.9487 4.0444 -0.5882 0.0344 -1.8604 -2.5381 -4.7698 -2.424 -4.7434 2.6927 3.059 4.8744 5.0432 -1.5885 -1.5215 -1.0887 0.781 2.0565 1.9931 0.6691 -0.4905 -0.5573 0.5592 -0.9193 0.2844 1.353 -1.5337 0.7266 -0.7235 2.252 2.9046 2.1594 2.8039 0.8669 -2.5437 -1.6082 2.4326 -2.6119 1.2918 -1.1467 0.0278 0.0063 0.095 0.0905 0.2717 -0.3214 -0.0915 0.0313 -0.0054 0.0212 -0.0201 -0.0142 0.0444 -0.0717 -0.0005 -0.0635 1.3491 -0.1658 -1.4044 0.0921 -0.0942 0.2445 -0.1947 0.0977 -0.1133 0.0145 -0.1001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00527EFF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 69.6767 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 37.453 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410569561530711380 10967382 1 18411136973965293448 11132069 177 18411412929740399272 11471102 20 18411415116031584268 11806522 49 18338514274069459111 12032990 46 18411141346036402386 13140716 1 18267862775014765600 13221675 6 18412261735510727814 13288520 33 18340772538051505038 13296908 3 18411418401496968738 14144814 61 18410855430306068426 14325111 11 18410292497585432588 14576447 43 18057028328065317503 15196674 1 18410855455854429925 15219456 202 18411979139632000908 15375462 6 18411138030601218406 15442244 35 18121779431113199330 15536298 74 18342458140805515340 16945 1 18122624946611473056 17802600 8 18411132524505963760 18186145 218 18040431070946748750 200 152 18060410322937289629 20510252 161 18343019956397330808 20645477 70 18341610386843732359 21267235 1 18410865355738456806 21501502 16 18338519625503673424 221490 88 18409738348252252330 2334 1 18411135844199016520 23402539 116 18412254051835354030 23402655 69 18412540985747282805 23463225 33 18409730659959878276 23557571 272 18272662211878701668 23559900 14 18268423543393838506 25610 137 18410858775917001184 2748010 2 18411413999203119156 2871803 45 18335133189798553479 3312278 4 18410575063383499345 335352 9 18050285868954068324 474 4 16951419900097853004 5104073 3 18411136913688117696 537710 114 18410580625208203900 57096353 35 18409169947721277012 69090 78 18343578551259143023 7364860 26 18341049735183136728 8809292 202 18333736827116364219 9709674 26 18410862044540451606 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 314.33 7.13 1.96 0.61 0.59 0.35 0 -1.11 -0.13 -0.24 0 0.01 0.04 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 721.465 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.5 10 0.01 11 0.42 12 -0.05 13 -0.15 14 -0.14 15 -0.15 16 -0.15 2 -0.62 21 0.15 22 0.4 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.5 4 -0.14 5 0.14 6 0.14 7 -0.14 8 0.17 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 3 donor 5 1 3 7 9 12 rings 5 2 4 8 10 11 rings 6 10 11 13 14 15 16 rings 6 4 5 6 7 8 9 rings 16 0 0 0 0 0 0 0 1 3