3037212 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 16 16 8 8 7 7 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 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 16 16 17 18 19 20 20 20 21 21 21 22 22 23 23 2 11 21 16 40 18 9 10 18 15 19 17 19 15 35 36 12 24 25 11 14 13 15 17 16 26 27 28 29 30 31 32 33 34 20 37 38 39 22 41 42 23 43 44 45 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 10 5 14 11 1 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 -1.2573 -1.4199 -4.1954 1.5661 0.6725 2.3949 3.5384 1.2349 1.9461 -0.4747 -1.4542 2.3635 -2.7468 -0.5179 2.0221 -3.8348 3.1305 0.6219 3.1407 3.5722 -2.8549 -3.1438 -4.3042 1.9513 2.7074 -2.5502 -3.1616 -0.0208 -1.5412 -0.0309 -4.7284 -3.5028 3.4582 -0.4023 0.9812 1.3924 4.1678 2.6958 4.1789 -4.8928 -3.7167 -2.6412 -2.3733 -5.1139 -4.4588 0.1104 -1.6792 1.7876 2.6929 2.188 -1.7982 -1.1881 -0.1558 1.9192 2.0695 1.1946 0.4852 1.0434 3.0076 -0.5083 2.0172 0.0829 2.5533 -2.0641 -3.4798 -2.4229 -3.7654 -4.09 2.2456 2.5507 1.1978 0.0343 3.9565 3.2661 2.5669 1.8847 3.056 0.783 2.7824 -0.9203 0.7406 -3.803 -4.1293 -3.5986 2.4277 -1.7548 -2.548 -4.5294 -3.3744 -5.0869 -1.1588 -0.1724 -0.8043 -2.3083 -0.1997 1.0608 -0.9709 2.3183 0.4518 0.5466 0.2151 0.2995 1.0008 1.7227 1.1943 0.551 -0.775 -1.538 -0.0286 -0.2106 -0.9858 -0.3952 0.1866 1.496 -0.0269 2.0691 0.9361 1.4894 2.0089 2.5974 1.1696 0.6464 -1.5365 -1.8787 2.9335 2.759 0.6485 -0.297 -1.1138 -1.0266 -0.8835 -2.0525 -0.4693 0.2769 0.5847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E581C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.4965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.906 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 13140716 1 18341320120248275794 14178342 30 18267286785387626848 14251757 17 17753575175078407175 14863182 85 17906729563866843184 15664445 248 17099728702662263253 16752209 62 17978779126147759281 19591789 44 17476922350733544311 20600515 1 18121746548426713665 20775530 9 18411693313896364638 21421861 104 18194683906807781971 23419403 2 17255903273609520336 23558518 356 18261955270858437835 238 59 17612036279451523568 2818148 4 18125745580039600955 465052 167 18190761747189776761 6443956 14 17761772167154079719 7164475 11 18193276519234460181 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.37 7.09 5.25 1.61 4.07 3.15 -0.04 6.35 -0.58 2.98 -0.19 -0.62 -1.03 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 880.144 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 140 146 23 141 101 15 13 98 118 24 119 39 58 125 124 73 209 104 132 154 57 151 51 186 130 29 128 138 22 42 192 206 19 117 31 194 168 78 191 36 134 166 112 60 91 2 53 205 41 176 52 175 16 35 109 182 110 149 18 62 59 189 197 137 34 143 84 196 145 10 83 123 156 85 173 127 30 200 25 170 88 63 20 152 193 126 92 94 76 77 8 66 102 159 133 65 56 188 27 87 108 4 26 179 142 165 67 129 21 11 131 184 198 204 80 74 155 169 139 6 163 14 44 199 47 55 144 33 107 103 121 171 64 190 161 162 37 3 82 75 158 183 61 153 172 181 38 48 81 40 90 5 208 116 114 93 160 71 202 120 50 28 72 95 135 68 79 150 203 195 9 148 187 96 99 46 7 164 69 177 17 157 111 12 201 174 45 180 106 70 49 185 122 178 86 115 43 32 89 54 147 105 136 97 113 100 167 207 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.1 10 -0.03 11 -0.04 12 -0.14 13 0.14 14 0.14 15 0.41 16 0.28 17 0.16 18 0.57 19 0.48 2 -0.23 20 0.14 21 0.37 22 -0.29 23 -0.3 3 -0.68 33 0.15 34 0.06 35 0.4 36 0.4 4 -0.57 40 0.4 43 0.15 44 0.15 45 0.15 5 -0.47 6 -0.62 7 -0.62 8 -0.9 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 8 donor 3 1 11 13 hydrophobe 3 2 21 22 hydrophobe 3 6 7 19 cation 3 6 8 15 cation 6 6 7 12 15 17 19 rings 23 0 0 0 1 1 0 0 1 3