66241612 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 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 5 6 11 26 11 8 24 25 8 9 12 7 11 13 10 14 15 16 17 18 19 20 21 22 23 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 8 9 12 3 1 6 1 7 11 13 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 -0.3216 2.9148 2.3326 -3.5639 -1.8551 0.808 1.074 -2.3313 -2.8782 1.7432 2.0775 -1.6848 0.358 1.7264 0.1518 -1.5905 -2.5259 -3.1446 -2.5005 -3.8022 1.1021 2.6933 1.9514 -3.8252 -3.4008 3.7248 -0.1344 1.1097 1.0523 0.9314 -0.3365 0.1079 -1.1872 1.0381 -1.0405 -2.3261 0.7851 -0.9896 0.8366 -0.9442 -1.5651 1.533 1.7 -0.4335 -2.0062 -1.2465 -2.7048 -2.0053 -3.1594 1.853 0.3504 1.5603 1.1133 -0.8299 1.3586 -1.0832 0.1802 -0.2952 -1.081 -0.3062 1.0692 -0.3177 0.1918 -0.6801 -0.9754 -1.9304 -1.5339 -0.9394 0.5464 1.9423 1.4247 0.5181 0.4835 0.1203 -0.9967 -1.4314 -1.9046 -0.5088 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F2C44C00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.05.21 12.9717 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 40.663 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 18271538566613352879 12716758 59 18041285353190744019 12897270 3 18131350825603408033 12932741 1 18334865965628838983 12932764 1 18060424624819675951 13839132 238 17968099715624620151 15219456 202 18335427845813591663 15310529 11 18272093781736810519 18186145 218 18044648703642080317 18380122 1 18264221372860620739 19973954 147 18335991869677700533 20201158 50 18339923693072537135 21028194 46 18339084911929729888 21947302 44 18336543811587510463 22802520 49 18190752937926625813 230 275 17968090868113523945 23211744 41 18262237849282969675 23402539 116 17751355299487379675 23557571 272 18114471140684882875 3248919 1 18409727335771307273 5084963 1 18057059101384166720 53748568 43 16271659918326004047 8030462 33 17917435289374536481 88987 49 17095530582388816519 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.05.21 213.5 5.04 1.75 1.25 2.54 0.83 0.16 -1.18 -0.64 -0.98 -0.18 0.15 -0.08 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 382.084 Shape Volume 7 1.8.1 OEShape openeye.com 2012.05.21 139 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 3 193 100 97 85 164 145 191 195 130 189 159 52 177 169 174 138 198 74 156 134 87 187 176 194 133 190 175 98 116 94 199 75 154 181 90 104 200 180 162 83 101 66 167 127 155 51 141 144 153 185 105 5 93 121 183 184 182 99 158 129 68 157 70 196 142 23 132 192 114 112 140 58 125 15 168 136 128 82 120 201 188 163 151 139 89 73 28 135 56 152 17 46 45 11 179 103 178 124 25 65 71 95 107 123 50 143 47 72 161 33 150 27 111 44 18 117 108 118 78 91 20 186 60 24 40 62 149 67 38 48 57 49 147 80 37 14 16 110 54 63 172 146 4 119 170 10 173 13 109 148 9 160 55 77 79 122 21 22 113 53 8 42 7 39 59 115 92 106 26 43 34 137 96 165 166 126 12 19 36 76 171 86 6 64 102 29 84 1 197 131 61 35 31 88 41 2 32 30 81 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.46 11 0.66 2 -0.65 24 0.36 25 0.36 26 0.5 3 -0.57 4 -0.99 5 0.23 6 0.29 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 9 hydrophobe 3 2 3 11 anion 4 1 5 6 7 hydrophobe 11 2 0 2 0 0 0 0 1 1