10168 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 13 14 14 15 16 16 17 17 18 19 19 20 13 27 11 12 15 28 21 29 21 8 11 13 12 14 10 11 15 12 17 18 16 22 19 18 21 20 23 24 20 25 26 1 1 2 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 2 1 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 28 29 1.2271 -1.2663 -0.2178 -3.7941 5.2897 4.7522 0.3693 0.6434 -2.1272 -1.853 -1.026 -0.4577 1.4222 1.9704 -3.4542 3.0166 -2.9058 2.7432 -4.5003 -4.2267 4.3951 2.1891 -2.719 3.5424 -5.5331 -5.0429 2.0852 -3.0031 6.2159 -3.0172 -2.4301 2.8101 -2.012 -0.4138 1.7947 -0.7448 0.6244 -0.245 1.1243 -1.2297 1.609 -1.6677 1.0709 -0.6914 0.1478 2.0472 -1.2185 0.2317 1.5981 0.6121 2.136 3.1177 -1.9554 -0.107 2.3147 -3.4744 -2.5712 -0.0905 -0.0008 0.0015 0.0012 0.0002 0.0008 -0.0005 0 0 -0.0002 -0.0001 0 0 -0.0001 0 -0.0002 -0.0001 -0.0001 -0.0002 -0.0005 -0.0004 -0.0004 -0.0001 -0.0001 -0.0005 -0.0005 -0.0004 -0.0009 -0.0004 0.0011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000027B800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.6965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.846 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17474108078014113454 10493431 412 18269565953339895465 10498660 4 18410294674922913756 10616163 171 18410857672284589919 10967382 1 18338516322768651303 11112241 14 16053761070513734896 11132069 177 18409728443646081177 11578080 2 16880465970251001054 12011746 2 18411414016725795421 12236239 1 17822008735941251148 12390115 104 18200049372811105841 12403814 3 17603301544648884029 12788726 201 17130428969891162825 12839892 36 18337935806573543930 12954195 1 17914635873199923916 13132413 78 18412263956188401997 13140716 1 17978237380748065187 13214271 11 18413105065582804717 138480 1 17689997830145918786 13862211 1 18410849988456228526 14787075 74 18271241724201582520 14790565 3 18410863182654238816 15196674 1 18410573989646956454 15442244 35 17978509737119017459 15536298 74 18270120106524723222 16945 1 18338797943927191847 19591789 44 18339360880600163352 200 152 18060414720851970709 20510252 161 18343586217802211793 21029758 11 18343016726961894417 21267235 1 18410019848582002819 21421861 104 17898004620951251034 2334 1 18410855434849033379 23366157 5 17970072141091609650 23402539 116 18342168981657591294 23463225 33 18336828581004649021 23557571 272 18272379688914152982 23559900 14 18198340655049243982 2748010 2 18338801104986231055 335352 9 18266458707240121534 34934 24 18410288074001057415 350125 39 18338802342116335721 3545911 37 18410294679449859541 4214541 1 18410575071905095872 474 4 17748835132931610636 474229 33 18410572911836947014 5104073 3 18410011018223987362 58051976 378 18340767031444580180 59755656 215 18340493253766844862 7364860 26 18197216936859193670 9709674 26 18340492162006407318 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.95 8.82 2.71 0.59 3.87 0.56 0 -1.97 0 -0.5 0 -0.03 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 903.159 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.53 10 0.09 11 0.4 12 0.4 13 0.08 14 -0.15 15 0.08 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.63 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 29 0.5 3 -0.57 4 -0.53 5 -0.65 6 -0.57 7 0.09 8 0.09 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 21 anion 6 7 8 13 14 16 18 rings 6 7 8 9 10 11 12 rings 6 9 10 15 17 19 20 rings 21 0 0 0 0 0 0 0 1 24