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1 1 3 4 8 12 34 3 1 5 7 9 14 37 3 1 19 16 21 20 67 22 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 1.6566 4.2877 -3.1992 -3.6999 -5.5525 -4.4355 -4.8874 -2.1199 -4.5826 -0.8988 0.1714 -4.3471 -3.2851 -6.3266 0.8229 -2.4202 1.8186 1.5304 -1.1104 0.0603 -1.2342 1.4461 2.2581 2.9385 2.2537 2.9915 3.6815 3.6852 3.0445 2.9971 4.3794 3.6928 4.3832 -2.7277 -4.3884 -2.8726 -6.3023 -5.3142 -3.7755 -5.6158 -4.0546 -2.5604 -1.7861 -4.3194 -5.1056 -1.2108 -0.4657 -0.2779 0.9534 -5.1295 -3.9807 -4.7982 -3.5321 -2.7046 -6.8303 -7.0953 -5.6636 0.0526 -2.9702 -2.2404 1.3284 2.2451 2.6434 2.0447 0.818 2.2747 0.0195 -0.3417 -2.0567 -1.4347 1.924 1.4473 2.452 4.0867 2.6964 2.4656 4.9246 3.6954 4.924 2.4271 -0.4187 -3.5456 -2.2752 1.0066 -1.3057 -0.051 -3.2155 1.723 -2.4562 -2.203 -4.3583 2.2312 2.0093 -3.4573 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1.4671 -0.1771 3.0654 3.0404 3.4008 -3.526 -0.1177 -4.1745 -2.4713 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005092E300000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.3803 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10794284 68 17258196993164715896 10928967 22 18336838489505231689 11285246 1 18194149406380112884 11828532 37 18339361989335235503 15001296 14 18408878534491105321 15975801 100 17973174928502887652 17138139 8 18052555278787833710 17627616 140 17977393733270538143 19311894 1 18342471339519987231 20764821 26 18335988674285336057 21133410 62 18042704805928411889 21860390 5 17764865089152175990 22121540 332 17984691488719142600 23572383 38 18059000796233319197 24941158 1 16486966328211047330 354706 35 16969969953932502109 42767 46 18337397020174278943 437795 70 18129399123728837782 463206 1 18411420583767987321 474144 1 17971757666499077819 50080093 196 17048502541339008071 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 667.39 11.45 6.7 2.54 11.6 2.13 -0.41 0.63 -4.25 4.45 2.22 -4.04 0.6 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1345.753 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 391 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 3 82 40 2 89 105 44 126 75 143 9 165 157 4 28 148 64 61 33 199 185 77 23 35 137 152 71 133 120 139 187 150 161 32 149 1 67 57 73 172 182 170 22 81 195 147 34 118 141 174 203 68 179 10 70 166 209 155 16 86 124 208 80 42 113 123 72 204 193 102 6 169 145 92 8 54 136 38 88 46 60 112 167 47 154 140 53 84 163 106 196 153 110 56 144 30 142 12 188 121 17 96 74 171 36 117 131 164 90 85 107 37 65 132 79 146 178 78 173 93 192 138 180 29 59 130 129 114 159 87 94 184 31 134 168 186 5 189 197 7 128 111 206 202 48 41 11 191 194 158 95 18 100 26 183 49 13 151 205 43 14 115 207 83 175 45 24 51 62 135 20 58 15 104 177 119 198 76 125 25 97 108 116 98 160 19 200 101 50 69 66 39 63 127 156 91 122 109 103 181 99 190 52 176 21 27 162 55 201 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 23 1 -0.57 16 0.14 19 -0.28 2 -0.57 20 -0.29 21 0.14 22 0.28 23 -0.12 24 -0.12 25 0.47 26 0.09 27 0.09 28 0.47 29 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 67 0.15 76 0.15 77 0.15 78 0.15 79 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 12 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 21 hydrophobe 3 15 17 18 hydrophobe 6 23 24 25 26 27 28 rings 6 26 27 30 31 32 33 rings 33 2 0 2 1 1 0 0 1 5