1349747 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 48 49 50 51 16 16 8 8 8 7 7 6 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 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 12 17 19 8 14 18 20 18 17 19 40 19 22 43 9 11 13 10 28 29 12 15 16 30 31 14 32 33 34 35 36 17 18 37 38 39 21 41 42 44 45 46 23 24 25 47 26 48 27 49 27 50 51 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 3 9 11 13 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -0.263 -3.6946 3.1265 2.441 1.0758 -1.1869 -2.9273 4.0433 3.3676 1.9709 4.5576 1.3194 5.2338 1.9283 1.1428 5.2409 -0.1006 1.523 -2.5255 2.8627 3.863 -4.2333 -4.4369 -5.2715 -5.721 -6.5556 -6.7803 3.9717 3.3022 3.74 5.2628 4.9217 5.6275 6.0438 1.2517 2.1639 4.6214 6.2031 5.4552 -0.9772 3.3276 1.9934 -2.1904 3.417 4.7284 4.2085 -3.6179 -5.1381 -5.8958 -7.3751 -7.7788 -1.2239 2.0134 -2.6094 2.5417 3.1599 1.2003 -0.0466 -1.5787 -0.1888 -0.2225 -1.8452 -1.4222 -1.6487 -2.7601 0.8856 -3.1928 0.4827 2.2733 0.9856 3.9031 3.9951 -0.4205 -0.8495 -0.3477 -1.2176 -0.7159 -1.1509 0.5689 0.0936 -1.8241 -1.0623 -1.3652 -2.6654 -0.9764 -3.4045 -3.2679 -4.0066 -3.2046 -3.4224 2.1172 4.2375 4.5322 -0.435 3.6459 3.3539 5.0238 -0.9043 -0.1584 -1.5578 -0.6956 -1.4449 0.8434 1.617 -0.765 -0.6722 1.0627 1.267 0.169 -0.3358 -0.4633 0.0645 1.0879 0.2535 -1.302 0.0171 0.4056 1.1777 0.8446 0.3202 0.9738 -0.8127 -1.9452 -0.2388 -1.5384 0.6727 -1.9397 0.2714 -1.0348 0.0483 -1.5225 1.8165 1.3933 -2.3147 -1.4047 -1.0006 -0.5534 0.9577 0.7897 0.6575 2.2276 1.6538 0.1212 -1.033 -0.4156 -2.8822 -1.7473 -2.0798 -2.25 1.7317 -2.9562 0.984 -1.345 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0014987300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.7347 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18059028241263888300 10930396 42 18045470146650183122 11315621 136 18269265923867368415 11578080 2 17605565559444563038 12166972 35 18334856091272198214 12730499 353 18192440885833435689 13009979 54 17917439670215038969 13533116 47 18342459292036332593 13540713 5 18271542926369792433 13782708 43 17894350003958729139 13968360 50 18191585457434922748 14068700 675 18272647905152539928 14347332 77 18343299241673819753 14767858 380 18338813264244407358 15250474 111 18131630106506107879 15842332 3 17986977218188839001 17349148 13 18340488872161718242 17857418 61 18202560662280877539 1813 80 18271244915546887102 18222031 100 18343022151579273426 20028762 73 17988639675053471974 20554085 129 17914892287138135992 20612939 158 18410294748433073837 21033648 29 16443346511672728349 2132832 1 18341613689837113321 21709351 56 18337392643555287485 23522609 53 17914644806985536425 23559900 14 18339920514865381883 23622692 118 18131067117723758041 24771293 8 18342459219338491064 249057 3 18269836411920826465 25147074 1 18130241397297287121 3004659 81 18343577443816956975 312423 11 18272658952436380417 397830 11 16773215328475192306 4015057 19 18114473287604146056 46194498 28 18187640332125015677 463206 1 18059565941005004903 6669772 16 17968652851894333634 7471813 234 18343580724502097336 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 535.78 14.77 4.28 1.59 18.92 4.08 0.37 -8.71 4.52 -8.31 0.88 0.65 0.41 -3.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1114.754 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 7 35 41 29 33 6 15 39 40 5 50 22 20 46 51 9 55 57 26 11 31 56 47 8 48 21 36 43 53 54 59 44 24 45 13 1 52 10 34 25 42 60 38 27 30 16 37 14 17 58 32 49 3 28 18 19 12 4 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 -0.18 12 -0.14 14 0.46 15 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.56 4 -0.43 40 0.37 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.49 7 -0.55 8 0.28 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 10 12 15 17 rings 6 22 23 24 25 26 27 rings 6 3 8 9 10 12 14 rings 27 1 1 0 0 0 0 0 1 7