60695549 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 10 16 11 5 9 27 11 13 36 6 8 22 7 23 24 10 25 26 28 29 30 11 31 32 12 15 33 14 34 35 17 18 16 37 38 19 39 20 40 21 41 21 42 43 1 1 2 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 1 2 1 2 1 1 1 1 5 3 6 8 22 3 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 3.8102 -1.6309 1.0647 -1.0561 2.5021 2.8174 2.1475 3.2491 0.7016 2.4879 -0.784 1.7229 -2.3954 -2.9819 2.6337 3.8903 -3.7054 -2.8033 -4.2504 -3.3481 -4.0718 2.87 2.5178 3.9053 1.0585 2.4586 0.7677 4.3268 3.0998 2.9268 1.2388 0.9128 0.644 -3.0314 -2.3422 -0.2882 2.4031 4.8896 -3.8551 -2.2395 -4.8142 -3.2083 -4.4959 -1.6128 3.0049 1.9253 0.9183 1.6654 0.6847 -0.6923 2.9835 2.3853 -1.4251 2.1685 -1.9684 0.4444 -0.276 -2.5254 -2.283 0.4311 -1.6527 -0.2384 -2.3223 -1.6151 1.2109 1.1279 0.5448 -0.5872 -1.3156 2.5945 2.8041 3.6699 3.4917 1.8495 3.453 -1.964 1.291 -0.2204 0.2809 -3.0389 -2.5101 1.5032 -2.2144 0.3121 -3.3941 -2.1365 -0.1342 0.6738 -0.5531 1.5161 -0.6368 -1.7818 -1.6588 -0.8421 0.7779 -0.3856 0.9798 0.6203 1.7829 0.6035 1.5494 1.0451 -0.3568 0.4682 -1.4525 -0.6275 -1.5878 0.2916 -2.7409 -1.8366 -1.7327 -2.506 -1.2615 -0.925 -0.0021 -1.7581 1.5702 0.9036 0.6787 2.0676 2.6526 1.7059 2.4715 1.3865 -0.263 1.2083 -2.1999 -0.7333 -2.4409 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039E23FD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.1672 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11552529 35 17840016343907244898 12156800 1 16377708798172283992 12553582 1 18271540710018304915 12596599 1 17988097624557936463 12788726 201 18059307452587748289 13004483 165 17683790026318487074 13083527 12 18340188757385495912 14251757 17 15574999399222294875 14787075 74 17986687050594219352 19026451 147 18270108136451427967 192875 21 18337105661924257059 19777482 4 15868840433192498682 20626108 58 17988063587274269207 21315764 21 17168421558800851359 23419403 2 17906688654282613640 235170 7 17314513827802493117 23557571 272 17488743350603997306 238 59 18048318039551283643 339767 52 18272079470489315422 444769 64 10735871756623873054 445580 13 18189880067792453568 463206 1 18339361975843152483 6443934 186 8790319023838553599 7471813 234 18337663136168876822 9795274 37 18335702814084024563 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.47 8.51 3.78 1.79 3.67 1.06 0.12 -3.95 2.67 -2.91 -0.84 0.18 -0.1 -2.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 844.494 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 5 83 14 73 51 20 19 60 42 13 32 47 78 54 64 9 81 75 77 1 36 62 65 76 53 12 18 58 40 10 50 89 82 17 23 43 52 71 63 33 31 56 29 41 38 59 48 26 57 6 49 27 37 80 90 87 70 44 45 7 68 4 3 55 35 25 84 11 69 15 28 34 61 74 16 66 30 85 72 88 67 79 21 86 46 39 22 24 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.28 10 -0.04 11 0.57 12 -0.15 13 0.44 14 -0.14 15 -0.15 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 27 0.36 3 -0.9 33 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 5 0.27 7 0.18 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 1 10 12 15 16 rings 6 14 17 18 19 20 21 rings 21 1 0 1 0 0 0 0 1 2