17374819 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 16 16 8 8 8 8 8 7 7 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 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 13 14 14 14 16 16 16 19 20 20 21 21 22 23 23 23 24 24 24 12 13 17 15 23 19 22 18 24 15 18 12 17 28 16 17 31 11 13 14 12 15 18 25 26 27 19 29 30 20 21 32 22 33 34 35 36 37 38 39 40 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 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 -0.0081 -0.3757 3.2658 -3.7515 -0.8226 4.6954 1.113 0.9039 -1.3993 2.2364 2.3647 1.2173 0.9956 3.3131 3.5385 -2.7537 -0.3093 0.4771 -3.6453 -4.4125 -5.0297 -4.5958 4.388 -1.4054 4.0292 2.915 3.86 1.7116 -2.741 -3.1094 -1.2249 -4.5153 -5.7058 -4.7839 4.0117 4.9332 5.0443 -2.425 -0.8338 -1.444 0.5771 -4.1566 -2.1003 -0.1659 3.2875 -0.3606 4.1717 -1.912 -1.8542 1.3843 -0.0239 -0.5885 1.8422 2.2558 -0.8019 -2.3557 -2.5662 3.1728 -1.2533 -1.0924 0.1754 0.6989 -2.9299 4.5956 1.7069 3.0371 2.7328 -2.511 -3.1849 -2.7267 -0.9226 -1.7989 0.6487 1.625 -3.9193 -2.5128 -3.0298 4.5113 5.2581 4.9968 -0.7695 -1.3076 0.6935 -0.4668 -0.6421 0.2624 0.2109 -0.8256 -0.2959 0.1853 0.0104 -0.5016 -0.2 0.7198 0.3205 -0.1438 -0.7503 -0.1813 0.3408 1.4711 1.3502 0.1545 1.0153 -0.6502 1.3372 1.3741 -0.0998 -0.9795 0.5712 -1.1105 0.0638 2.2823 2.0473 -0.3687 1.288 1.867 0.1459 -1.0349 -1.3066 0.3668 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01091E6300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.1979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.635 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18113904814708182821 12403260 363 18199464540706297079 12422481 6 18053957160139281539 12553582 1 18338504318694222966 12633257 1 18411426120207444359 12788726 201 18189907422354927874 13140716 1 18410011044083922255 13402501 40 18263075531922016725 13583140 156 18114460179960810747 14178342 30 17694203866212558794 14647877 51 17332243100629224607 14790565 3 17759245489481540516 15042514 8 17904474105163547786 15420108 30 17986666172467562574 1601671 61 18342466958352619574 19591789 44 18340202982237922460 20739085 24 18339374018826234412 21665062 11 18337679735916438281 22182313 1 17770217150895054374 23559900 14 17560816432816734414 238 59 10231492816792703949 352729 6 17979060588592443876 5171179 24 17480298963975338551 7097593 13 18193273215840470783 7832392 63 18196369445185151902 79837 15 17330547653846829080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 462.3 8.7 5.77 1.1 4.87 3.51 -0.12 -3.08 -4.62 -1.37 1.65 0.49 -0.5 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 950.219 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 73 98 169 92 16 161 29 148 86 118 30 156 70 88 175 93 45 151 62 36 108 178 163 2 33 79 121 107 31 131 123 8 5 168 177 174 60 143 182 42 65 20 25 140 85 147 37 157 97 146 114 40 109 190 57 78 14 43 170 53 81 83 89 166 155 51 164 183 90 82 160 172 26 154 76 7 35 54 17 74 150 28 139 68 50 6 180 52 116 112 159 38 124 113 75 4 63 145 55 41 142 19 59 106 179 191 80 167 56 10 67 22 184 94 84 21 11 110 176 133 18 13 111 181 49 61 91 137 3 125 120 46 189 101 64 9 130 34 135 58 141 24 48 162 188 102 95 99 32 129 158 72 119 186 185 122 187 136 153 128 126 117 144 105 23 15 47 77 27 96 165 87 134 171 149 173 138 115 69 152 100 132 44 103 127 66 12 104 39 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 -0.18 11 -0.09 12 0.1 13 -0.05 14 0.18 15 0.81 16 0.48 17 0.5 18 0.81 19 -0.04 2 -0.38 20 -0.15 21 -0.15 22 -0.01 23 0.28 24 0.28 28 0.37 3 -0.43 31 0.37 32 0.15 33 0.15 34 0.15 4 -0.28 5 -0.43 6 -0.57 7 -0.57 8 -0.49 9 -0.73 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 8 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 10 11 12 13 rings 5 4 19 20 21 22 rings 24 0 0 0 0 0 0 0 1 9