3001028 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 19 20 21 21 22 22 23 23 3 4 5 6 15 24 46 8 9 12 25 11 15 17 10 14 26 13 18 27 13 28 29 16 30 31 32 33 19 34 35 16 36 37 38 39 40 20 21 20 41 42 22 23 43 24 44 24 45 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 7 8 12 9 25 2 1 8 7 15 11 17 2 1 9 7 10 14 26 1 1 10 9 18 13 27 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 5.4962 -6.049 4.6997 7.0489 5.0318 5.4337 -3.1884 -3.7117 -1.6769 -0.9911 -3.1123 -4.1212 -1.5721 -1.1298 -5.1979 -5.5066 -3.4766 0.5294 0.3559 1.1477 1.3517 2.5506 2.744 3.3439 -3.3791 -1.4256 -1.2363 -3.4695 -3.4465 -4.0632 -3.9041 -1.197 -1.2189 -1.6559 -1.2784 -5.9484 -6.1756 -2.4164 -3.9344 -3.9307 0.4676 0.7762 0.9267 3.0245 3.3514 7.3905 -0.1717 -1.2741 0.0692 0.1809 0.8 -1.5892 0.6662 -0.6512 0.7969 -0.3689 -1.805 1.7333 -1.7482 2.1283 -0.3987 1.089 -0.8388 -0.259 2.2407 0.9884 -1.3702 1.0815 -1.262 -0.0374 0.6527 0.7275 -0.2441 -1.7724 -2.7695 2.6765 1.9487 -2.0188 -2.5296 2.9763 2.2011 1.339 1.3671 -0.8783 -0.0426 -1.7778 2.47 3.0833 -2.3429 2.0399 -2.1408 -0.223 0.7514 0.1687 -0.6673 0.3918 1.7243 1.057 -0.1808 0.4289 -0.0011 -0.7795 -0.3676 0.3806 -0.3623 -0.5175 0.2512 0.2221 1.9395 -0.7122 -0.1877 -0.4755 -0.9707 -0.452 -0.9524 -0.6888 -1.2681 1.0651 -1.8459 -1.4054 0.0339 -0.1714 1.4323 0.6324 -1.0451 -0.0656 -1.6026 -0.7467 1.0392 2.2029 2.536 2.279 0.88 -0.7502 -1.1994 -0.2498 -1.1518 -0.4402 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DCAC400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.3965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.83 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18341608248704003168 106641 1 18131067181567875866 10670039 82 10159712304354547642 10675989 125 16823610069619357349 11045977 3 17846493760105817200 11132069 177 18272094893690189887 11315181 36 18333453162001660029 11646440 116 18130798875287786873 11796584 16 16732985336154438250 12035758 1 18336564737412261241 12236239 1 17676490548735819868 12403260 363 18340209695704342261 12507557 5 18060424620878292585 12516196 113 18060703892014690217 12596602 18 18412542107150271098 12633257 1 18410014376777739734 12670543 26 7853577919868548728 12838862 33 18339629071839373477 13140716 1 18269552917443894524 13288520 33 11891333149447585007 13533116 47 17531243933974120010 13668630 136 15574715781446962922 13862211 1 18409166632196571143 13914758 101 17095794444131752071 14251764 18 18335704969961940980 14341114 176 18412261714916690512 14466204 15 18410012096361225497 14790565 3 17617666896121521388 15183329 4 9295296062575294472 15196674 1 18340495478200779167 15788980 27 18259988175462199852 17349148 13 16877947105502825634 17857418 61 17603583019551455666 1813 80 17385730166754415966 19489759 90 18259704493510647993 19784866 140 13479125791842508596 20567600 247 15213016080860311136 21033648 29 17489013886510047537 21130935 74 18272373035868010034 21267235 1 18339657701748308535 21421861 104 17969501498666950450 21637258 2 16515678970199779491 22079108 93 16487249989241792950 22122407 14 15697725903482915139 22182313 1 18198909110923587388 22224240 67 17918267671448544038 23198884 109 12175620689734129268 23366157 5 17899982930201630524 23402539 116 18411415116126562559 23559900 14 18269571450586655510 23569914 152 12545133566786873227 25147074 1 18197775716224966612 26918003 58 17894353293211937539 2838139 119 14333406753191538522 3004659 81 18186812378621193652 335352 9 18410577292830436965 3383291 50 18260834843104720435 34797466 226 16128662980524961156 34934 24 18341331111011356199 350125 39 18412546535531260156 3545911 37 18059861657802566726 3680242 22 18335144146249550354 392239 28 17703793630177529816 4340502 62 15482676783792671636 5104073 3 18337963397300846889 559249 180 18114460085444454593 59755656 215 18200602402207640926 59755656 520 14476956779316430804 7226269 152 18259982648066578401 9709674 26 18340503222285705479 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.41 14.15 1.99 1.16 10.7 0.33 0.43 -1.65 5.24 -1.07 -0.17 0.61 -0.21 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1006.429 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 1.67 10 0.14 15 0.45 16 0.06 18 -0.14 19 0.14 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.08 3 -0.27 4 -0.68 43 0.15 44 0.15 45 0.15 46 0.5 5 -0.65 6 -0.65 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 4 5 6 anion 5 7 8 12 15 16 rings 6 18 20 21 22 23 24 rings 6 7 8 9 10 11 13 rings 6 9 10 14 18 19 20 rings 24 4 4 0 0 0 0 0 1 2