44257 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 28 29 30 31 32 8 8 8 7 7 7 7 7 6 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 10 28 12 30 16 9 13 22 11 14 24 14 17 29 16 17 17 31 32 10 11 18 12 19 20 21 15 23 14 16 25 26 27 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 9 4 10 11 18 1 1 10 1 12 9 19 2 1 12 2 15 10 23 2 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 28 29 30 31 32 -2.5286 -4.0384 1.8772 -0.2797 0.2477 2.6259 3.4358 4.8952 -1.4017 -2.6906 -1.1276 -3.9127 1.0176 1.3052 -5.2045 2.1383 3.641 -1.4682 -2.8484 -1.7984 -1.2793 -0.4095 -3.804 0.4885 -5.3927 -6.0609 -5.1763 -1.7559 2.8163 -4.8013 5.7256 5.0305 -0.9544 0.7211 -2.568 -0.8332 1.823 1.3108 -0.893 0.9374 0.0849 -0.5765 1.3914 0.3351 -0.3778 0.9326 -0.3477 -1.3753 0.3896 0.318 -1.4958 2.1893 1.26 -1.819 1.2409 2.7958 -1.2442 0.318 -0.6323 -1.5425 2.2987 1.3203 0.3582 1.9355 1.4558 -1.4404 -0.329 -0.2015 0.1871 0.1298 -0.1225 0.1058 -0.3765 0.0915 0.3952 -0.0732 -0.0954 0.0743 0.361 -0.1918 0.0297 -1.447 -0.4877 0.061 1.4728 -0.4045 0.533 0.3442 -0.24 0.2066 1.4169 1.5087 0.254 -1.5077 0.0448 0.2235 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000ACE100000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.0719 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.245 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18341326786211131114 11401426 45 18343297097751902953 11471102 20 18412542111276419652 12236239 1 17274825753249674723 13140716 1 18125717035454817328 14251717 144 18342738511553858750 14252887 29 17917441912082205702 14576447 43 17987781034350542527 14993402 34 17632854243839060293 15196674 1 18340488863497624737 15219456 202 18334293150156455943 15375358 24 18333730217050678859 16945 1 18342461456393725760 18186145 218 17895755085133728909 200 152 18060135431792093617 20201158 50 18408044000406419307 20279233 1 18187089459529939923 20645477 70 18341895147528401238 21267235 1 18341622477487659838 21501502 16 18126851495189341176 23402539 116 16660352697487521965 23402655 69 18343295938448408437 23557571 272 17386002853769304293 23559900 14 18260825939315151034 26918003 58 18259985989318591234 2748010 2 18197215845952850684 2871803 45 18410857620908200934 296302 2 18259984885538363117 33824 294 18410575072058226202 34934 24 18412820296071038535 4072396 5 18337092511266776746 449060 62 18272653445866112066 5104073 3 18340207375667538209 537710 114 18413393150345748892 57005193 9 18412818092768574934 7364860 26 18200596891569349398 81539 233 18335139795737946638 8272917 22 18200882772918703263 9709674 26 18336833004678889875 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 307.34 8.91 1.71 0.82 3.52 0.43 0 -0.35 -0.11 -1.2 0 0.74 0.02 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 644.585 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 4 2 5 9 3 6 11 7 10 1 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 23 1 -0.68 10 0.28 11 0.37 12 0.28 13 0.11 14 0.2 16 0.77 17 0.55 2 -0.68 22 0.4 24 0.4 28 0.4 29 0.4 3 -0.57 30 0.4 31 0.4 32 0.4 4 -0.87 5 -0.87 6 -0.55 7 -0.66 8 -0.85 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 7 donor 1 8 donor 6 4 5 9 11 13 14 rings 6 6 7 13 14 16 17 rings 17 3 3 0 0 0 0 0 1 9