68582119 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 8 8 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 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 9 26 9 4 5 6 7 5 8 16 9 17 18 19 20 21 22 23 10 11 12 24 13 25 14 27 14 28 15 29 30 31 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 4 3 8 5 16 2 1 5 3 9 4 17 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 -3.9347 -3.0005 -1.5607 -0.7431 -1.7172 -0.847 -2.6956 0.7181 -2.9323 1.1764 1.6276 2.5441 2.9954 3.4536 4.9159 -1.0327 -1.3722 -1.5673 -0.2774 -0.16 -3.5127 -3.1003 -2.3697 0.5031 1.2805 -4.7401 2.8896 3.694 5.2223 5.1703 5.499 1.0014 1.5478 -1.1369 -0.1988 0.3465 -1.9126 -1.8803 -0.0314 1.0269 0.9962 -0.9018 1.1535 -0.7445 0.2832 0.4508 -0.128 0.7339 -2.3479 -2.7369 -1.3057 -2.0084 -1.3828 -2.8769 1.7107 -1.7062 1.4549 1.9604 -1.4303 -0.1317 1.5022 0.1178 -0.8287 1.1854 -0.237 0.6016 -0.4012 -1.2927 0.3832 0.3623 0.0824 -0.4622 0.963 -0.6858 0.7394 -0.085 -0.3246 1.6491 -1.3546 -1.9949 -0.8501 -1.8918 -0.335 1.2712 0.7015 -0.9249 1.6062 -0.5002 -1.3267 1.2114 -1.1992 -0.4964 0.5407 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04167AE700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.5319 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.426 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18260543454762753956 10062212 137 18334002917994974258 11471102 20 17894625920861947572 124424 183 16343705426526447102 12500047 106 17917706907696649966 12932764 1 18059291097114362242 13214271 11 16805326591286285389 13221675 6 18187365411268261596 13296908 3 18130506435333454504 13380535 76 18341329998846947895 13538477 17 18408878542542774803 13581323 91 18130787905561776982 14144814 61 18335699429506928560 14897335 6 18335697226130592363 14943859 89 18334296456970108976 14993402 34 18341607096877366069 15279307 12 18408318882661428962 15775835 57 18260830392858431932 15852999 172 17346600759439778262 16752209 62 18270945956011872799 16945 1 18188770518182216299 18186145 218 17385719210525016606 19026448 4 17703511082118260616 19422 9 18333733545967000178 200 152 18188766287877196291 20279233 1 16845569829502022774 20325693 3 18202292419554729742 20645476 183 18410006650221459415 20645477 56 18201439202942840656 20645477 70 17677600982697915066 21524375 3 18341045204023800709 23402539 116 17917986166354483733 23402655 69 18113893840771193028 23557571 272 17916586586920663344 23559900 14 17847062191012358554 23598291 2 18261380101644269474 25 1 17749104478920605898 34934 24 18259978263052519328 4175511 318 18335699433886370157 474 4 17678459886295299652 5104073 3 18333729148258028648 528886 8 18113330921198826520 53748568 43 18334008410952177506 58051976 100 18409730698430019830 74978 22 18272083941655635520 77492 1 18335134302173847770 7832392 63 18335135406028266364 90525 40 18413388760715209750 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 296.95 7.25 1.71 1.04 3.98 0.37 0.03 -1.94 0.28 -1.39 0.13 -0.21 0.13 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 627.539 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 169.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 0.14 16 0.1 17 0.1 2 -0.57 24 0.15 25 0.15 26 0.5 27 0.15 28 0.15 3 -0.19 4 -0.07 5 -0.1 6 0.09 7 0.09 8 -0.03 9 0.72 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 3 1 2 9 anion 3 3 6 7 hydrophobe 6 8 10 11 12 13 14 rings 15 2 2 0 0 0 0 0 1 1