6308508 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 47 16 8 8 8 8 8 7 7 7 6 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 4 -1 8 1 1 2 2 3 3 4 5 6 7 7 7 8 9 9 9 10 10 10 11 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 20 21 21 22 24 24 25 25 27 27 27 28 28 28 23 18 27 20 28 8 8 26 11 23 35 12 23 26 40 11 12 14 13 15 16 29 30 31 32 16 33 34 19 21 24 19 20 36 22 22 37 38 25 39 26 41 42 43 44 45 46 47 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 24 17 39 25 41 26 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 47 -2.5647 6.8739 7.9873 -7.9808 -6.0306 -0.3717 -2.7896 -6.7421 -0.6477 -4.7484 -4.1851 -6.123 -4.9556 -3.8949 -6.914 -6.3303 3.8823 6.0761 4.6901 6.6352 4.4221 5.8082 -2.039 2.418 1.5541 0.0889 7.2762 8.605 -4.5397 -3.8606 -2.8502 -4.2158 -7.9875 -6.9439 -2.2376 4.2625 3.8185 6.2374 2.054 -0.1133 1.8701 7.9119 7.851 6.403 8.2261 8.4307 9.6818 -3.5743 1.8963 -0.3237 2.0697 2.8208 0.5292 -0.8519 1.9368 -1.7783 0.5459 -0.6314 0.742 -1.6191 1.5999 -0.2424 -1.423 0.0511 0.9221 1.0448 -0.1929 -1.0622 -1.1851 -1.9997 0.181 -0.8388 -0.5896 1.7481 0.2249 -2.517 2.5079 1.3204 1.801 -0.1266 -2.182 -0.0044 1.9167 -1.8473 -2.0541 1.1887 -2.6278 -1.8631 2.5978 0.8262 1.746 -0.265 1.304 0.0478 0.2855 -0.8634 0.3831 0.3449 1.0167 -0.2342 -0.1827 0.4842 0.0954 0.1555 -0.3061 0.0228 -0.8967 0.7922 -0.5695 -1.0291 0.0866 -0.344 -0.4416 0.2803 0.7097 0.8071 0.0388 -0.0162 0.0945 -0.0359 -2.2237 1.5458 -1.3364 0.1803 0.9372 1.8209 -0.695 -1.5059 -0.1481 -0.9307 1.1537 1.2987 -0.2036 0.2638 0.2533 -2.4874 -2.3575 -2.8837 2.4484 1.6022 1.4775 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0060429C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.376 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.95 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334020476047828401 100830 39 18409164416030252507 10299344 5 18335417976279380430 10411042 1 17910106147867630695 10670039 82 18341603812018565041 10906281 52 18260840310302279014 11315181 36 18187645838916686247 11475781 23 18060146405333295612 11991303 11 15984818306664308300 12082328 90 18201716262999360407 13248334 5 17978510824443062859 14251764 18 18409165528041738454 14394314 77 18409449146872476113 15183329 4 18342179977153637890 15276724 80 18040431092743631764 15419008 47 16343698833355990688 15461852 350 17846215604601094127 1577012 14 18409449189235833013 16989713 51 17202472476863693039 195137 175 18260833726227801124 20281389 69 17967246512066295444 21756936 100 18412823591202809911 23081809 10 18409443700225813926 23522609 53 17895773892938274908 23559900 14 18197770210018864009 397830 11 14779845917308669972 4073 2 17677053568132002506 4169191 19 18333445431013184719 4339292 15 16701442603250561591 44555599 121 18333735749391004220 445580 37 18131077030181235885 44880568 143 16702310048087022505 54039377 194 9727335958676754525 59567204 34 18201717337084023633 59755656 520 18333724737300806263 6328613 192 18334295404803309196 99344 41 18342173341255689982 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 535.79 28.07 2.64 1.12 18.86 0.6 0.29 -12.94 -0.27 -4.34 -0.21 1.61 -0.4 -3.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1123.155 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 29 24 32 37 33 42 10 20 6 27 9 36 30 7 41 26 4 34 35 18 43 19 3 38 31 5 17 15 11 28 8 23 22 12 2 44 39 21 16 25 13 40 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.38 10 -0.14 11 0.12 12 0.13 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 0.03 18 0.08 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.5 24 -0.18 25 -0.14 26 0.62 27 0.28 28 0.28 29 0.15 3 -0.36 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.37 41 0.15 5 -0.52 6 -0.57 7 -0.55 8 0.91 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 6 10 11 12 13 15 16 rings 6 17 18 19 20 21 22 rings 28 0 0 0 1 1 0 0 1 5