2843335 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 16 8 7 7 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 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 14 14 15 15 16 17 17 18 18 19 6 13 10 13 4 10 13 6 8 9 20 21 10 11 12 14 22 15 23 17 24 18 25 16 26 16 27 28 19 29 19 30 31 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 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 25 26 27 28 29 30 31 1.5149 -0.9452 -2.2761 -0.9652 3.4378 1.9499 -3.2635 4.1154 4.1159 -2.2099 -2.9471 -4.5984 -0.2235 5.4953 5.4959 6.1855 -3.9653 -5.6165 -5.2999 1.5029 1.5026 3.5881 3.5891 -1.9195 -4.8682 6.0325 6.0336 7.26 -3.7194 -6.656 -6.0927 1.624 0.4481 2.2463 2.6851 -0.3668 -0.1479 -0.0444 -0.4667 -0.4668 0.9409 -1.403 0.3608 1.6021 -0.6698 -0.6702 -0.7717 -2.3563 -0.5927 -1.9512 -0.6272 -0.6276 -0.3881 -0.3883 -1.7574 1.4141 -0.7485 -0.7492 -0.9298 -3.4142 -0.2777 -2.6936 -0.0003 -0.0001 0.0004 -0.0005 -0.0003 -0.0004 0.0007 1.2079 -1.2082 0.0003 0.0005 0.0004 -0.0005 1.2082 -1.2077 0.0005 -0.0003 -0.0002 -0.0005 -0.8794 0.8782 2.1546 -2.155 0.0006 0.0005 2.1489 -2.1481 0.0008 -0.0006 -0.0005 -0.001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B62C700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.1739 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 14046020806576038314 10803635 8 17894903019356745687 11046707 91 18409448076697138313 11056379 131 18266465312784174268 11128504 68 17022904570719203814 11265709 11 18408325497100851737 11524674 6 16845570911522981199 11552529 35 14260195827295988428 12236239 1 17749108864098052206 12555020 224 18337943593808115943 12760667 363 18341891905355048055 12788726 201 18261388889162967449 13288520 33 18410857659610418301 13402501 40 18273500069693510030 13685833 64 18409451427320197107 13740256 8 18411419539768933665 13862211 1 18410289242195615423 14123256 34 18339933691724987547 14251751 18 18411134749140722160 14251752 14 17530955857252925685 14341114 176 16415480454613146048 14386348 63 18060703870729608622 14576447 43 18113900451337492250 15183329 4 13118271547906456620 15352361 1 18411419526915647815 15537594 2 18187651275664872979 15880784 105 16702014318324579383 17138139 8 17677325147039826890 17857418 61 18333448742279579570 1813 80 17677320736118923749 18222031 100 18259705588743334300 193927 3 18341058487808943111 200 152 16805323267118748460 20028762 73 18272649094954394470 20374829 77 18408884049023157489 20403669 9 18412828005547910407 20621476 21 17988936543788440470 21033648 29 16844994720200671144 21054139 6 18113337493000339122 21267235 1 18336834177827304635 21623969 137 16988847151337290174 22061861 79 14345791617954716394 2297311 6 18272095972096324068 23016692 55 18410298016470559204 23198884 109 15140678068950789589 23402539 116 18334572434330716910 23522609 53 18118718510637409525 23557571 272 18130234748350198572 23559900 14 18339072808907627273 239999 70 18272652364167414666 2767999 5 9871752368843924155 3004659 81 18187366557918982884 312425 54 17775014431315804970 314173 85 18273217495273281929 335352 9 18410009941099818573 351380 3 18260828206672780970 4325135 7 18336548304946572820 5104073 3 18271533116975094801 559249 180 18408601453561213899 5718773 13 18127967715021263879 59682541 35 18271515512289296368 59682541 52 13768469960752220410 7970288 3 18337387244444500939 8863177 126 17824837882328458739 9709674 26 18046626991284962195 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 379.03 15.64 2.23 0.92 7.01 0.77 0 -9.44 0 -2.68 0 1.52 -0.19 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 810.714 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 211.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 22 31 4 17 9 26 16 20 7 2 18 5 30 12 21 3 15 8 29 25 34 19 27 36 6 35 33 10 24 32 37 23 28 14 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.29 10 0.43 11 -0.15 12 -0.15 13 0.53 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 4 -0.34 5 -0.14 6 0.37 7 0.05 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 5 2 3 4 10 13 rings 6 5 8 9 14 15 16 rings 6 7 11 12 17 18 19 rings 19 0 0 0 0 0 0 0 1 1