3107955 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 17 8 8 8 8 7 7 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 16 16 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 13 40 16 22 17 18 11 12 14 15 18 20 14 15 14 19 33 17 18 34 13 28 29 15 17 16 30 31 32 21 35 36 37 38 39 41 42 43 23 24 25 44 26 45 27 46 27 47 1 1 1 1 1 2 2 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 1 1 1 1 2 1 1 1 2 1 2 1 1 1 13 2 11 16 30 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 44 45 46 47 -8.3604 -0.3923 -2.9956 0.9105 5.1716 1.7071 4.6318 3.7333 2.1175 3.0556 0.3439 2.3983 -0.6674 2.5526 3.636 -2.0927 2.0092 4.3568 2.9174 5.9342 2.1195 -4.2464 -4.8078 -4.9438 -6.0826 -6.2184 -6.7879 0.1484 0.2631 -0.5699 -2.2712 -2.22 1.1699 2.8574 3.2239 3.823 6.6022 6.385 5.8019 -0.5737 1.8119 1.2144 2.719 -4.3053 -4.5039 -6.5169 -6.7563 1.427 -1.702 -0.6903 2.3841 3.4803 -0.5059 1.2047 -1.0847 -2.8074 2.895 -0.6323 0.658 -0.6047 -1.527 0.2757 -0.7512 2.0139 2.5819 -3.9675 0.7604 -5.2373 -0.195 -0.3629 0.4691 0.1397 0.9717 0.8069 0.1773 -1.5565 0.3087 0.0617 -1.7199 -3.0166 3.8839 -3.9105 -3.9914 1.6065 0.1083 0.2072 -2.5257 -5.3276 -5.2482 -6.1159 -0.9008 0.5993 -0.0013 1.4895 0.3879 -1.0106 -0.7122 0.9916 -0.4176 0.5457 -0.3648 -0.1889 0.2699 0.279 1.0101 0.3749 -0.1377 0.1934 -0.0755 0.3865 0.5893 -0.1888 -0.073 -0.8404 0.153 -0.4551 0.806 -1.4582 1.0671 -1.197 0.0655 1.7206 1.5923 -0.7347 1.1022 0.8844 0.5683 0.4057 -1.1235 0.5434 -1.0214 -0.086 -1.7752 -0.5269 1.2003 -0.4636 -0.1043 1.604 -2.4429 2.0536 -1.987 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F6C7300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.4695 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.942 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906171750943319114 10554248 39 17915730991302724197 10670039 82 16271939181822085737 10675989 125 18342175600825323160 10693767 8 18059580131825001414 12107183 9 17766848221718712977 12293681 160 17916594287929251920 12730499 353 18334581256315044186 12788726 201 17417821604012873945 13533116 47 18340204082029345875 13785724 45 17767692654828225463 13878862 14 18265028294447476357 13955234 65 18335699395248105794 14790565 3 18193840568377768724 14933364 13 18408325484806527249 15081414 286 18259983777764595957 15183329 4 17632580453176475185 15276724 80 18339364046909815873 15326921 28 16044187777105481008 15483637 11 18048876299723229989 17844677 252 18266460915327928599 19427546 62 18336266829252820466 21033648 29 17676206884090796241 21033650 10 15195022539424467067 21344244 78 18126830613069268570 22033318 11 17698745614182454729 22122407 14 18272380737719961409 22289505 5 18411132519947388844 23081809 10 17846206728032288543 23522609 53 17917725569883796817 23559900 14 18337668620631546315 255183 451 17913496731540338126 3178227 256 18334854992436148122 397830 11 18114475539248541179 4073 2 18334017229137507403 4144715 1 18188219698160645737 57724786 102 18340206285442195799 58260988 393 15357685380021466685 6025842 7 18410855430327855966 6697151 62 17611155214636385815 70251023 43 18048881788585543242 8272917 22 18412263921834165566 9658208 31 17168438090536455011 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.13 17.97 4.32 1.02 34.3 4.69 -0.11 -10.79 -1.8 -9.78 0.14 1.01 -0.13 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1076.282 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 58 82 92 85 68 41 69 106 88 107 33 2 112 96 23 109 44 110 28 94 4 60 98 81 86 78 63 64 17 21 114 5 48 87 40 100 42 27 104 45 46 91 53 43 14 38 61 18 89 77 11 102 103 97 76 7 30 72 66 29 95 79 83 13 12 90 71 16 74 36 51 22 111 3 59 19 54 75 73 99 15 67 49 93 105 56 70 113 10 32 84 39 47 55 24 50 34 108 37 20 25 101 6 26 31 80 65 62 35 9 8 57 52 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.18 10 -0.49 11 0.26 12 -0.24 13 0.28 14 0.27 15 0.29 16 0.28 17 0.71 18 0.69 19 0.37 2 -0.68 20 0.3 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.36 33 0.4 34 0.37 4 -0.57 40 0.4 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 0.05 7 -0.42 8 -0.57 9 -0.85 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 donor 4 6 8 9 14 cation 5 6 8 12 14 15 rings 6 22 23 24 25 26 27 rings 6 7 10 12 15 17 18 rings 27 1 0 1 0 0 0 0 1 8