70123341 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 16 8 8 8 8 8 7 7 6 6 6 6 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 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 17 18 18 18 19 19 19 21 21 22 22 23 24 24 25 25 26 26 27 28 28 28 20 22 15 19 16 21 16 29 51 29 21 28 29 20 23 10 13 16 30 11 12 14 18 17 31 32 33 34 15 35 17 36 37 38 39 20 40 41 42 43 23 24 25 26 44 27 45 27 46 47 48 49 50 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 9 10 13 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 48 49 50 51 4.2245 1.782 -4.3883 -5.3272 -6.5348 -5.3549 -4.8503 4.9028 -3.6539 -2.1969 -1.4835 -1.5733 -3.8684 -0.1465 0.4772 -4.5679 -0.2363 -2.13 2.4513 3.8769 -5.168 5.9028 6.072 6.9913 7.378 8.273 8.4661 -3.7607 -5.5573 -4.0219 -2.1131 -4.9113 -3.2343 -3.6424 0.3609 0.244 -2.467 -2.9737 -1.4338 1.9722 2.4673 -6.2327 -4.922 6.8481 7.5403 9.1294 9.4704 -4.0245 -3.5777 -2.8543 -7.0139 -1.5176 0.6932 0.0207 1.7275 -2.0329 -3.9546 -2.2723 0.6555 2.2116 1.7991 1.33 1.8959 3.6898 0.9581 1.0552 1.3285 1.5242 1.2178 0.2223 -0.0936 -0.9362 -1.1255 0.0766 -1.8308 0.5887 -1.3021 -0.1082 -2.9779 -2.843 2.0926 2.2525 3.9786 4.3294 3.9122 0.5996 1.6005 2.1983 0.5205 0.8345 -0.6853 1.0029 -0.7202 -0.887 -2.7636 1.5206 -1.8324 0.2877 -3.134 -3.9474 -2.3693 -2.4551 -0.3985 -0.3405 -0.2788 -1.5062 1.0488 1.0321 -0.507 0.814 0.2068 0.0783 1.1815 -1.1657 -0.1308 1.0406 -0.2034 -0.6328 -1.3066 2.523 0.8286 0.4831 -1.0095 -0.3511 0.3425 -0.889 0.5019 -0.717 -0.0309 -1.1655 0.552 1.2312 -2.0387 0.0423 0.4931 -1.1795 1.9296 -2.2783 2.8752 2.4908 3.2776 1.218 1.6002 -0.8738 -2.0764 -1.4258 1.0361 -1.1255 0.093 -2.2153 -0.6952 -1.0986 1.7934 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042DFF4D00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.8058 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.743 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18339067276651555146 10462385 53 18188224125281022579 10554248 39 15574710258536024498 10577160 183 13840253828082633000 11315181 36 18202281372857315384 11315621 246 18260544506918621213 11763389 116 18131351899393589215 12236239 1 17417807284993146880 12522641 68 17173186726184576613 13257819 101 11458415830667983881 13631057 29 18411695504661293323 13690498 29 18409725175423914721 13782708 43 18343017788129760874 13911987 19 14996277007736011833 13914758 101 9079113367724568660 14211702 104 18201446861154535286 14461889 52 18272357703788903002 15064986 266 18343018874957368653 15352257 5 18273214180012444094 15361156 5 17822304452750467252 15461852 350 18259990371224443702 17686467 74 18261387901859026500 17780758 139 17917717903150356339 18608769 82 18272085015972615374 19611394 137 18130506418179991672 20505436 4 17533213069195714601 21623969 137 17274823537241826942 21756936 100 9439405714090243873 21795232 338 18412267242392349705 22288116 15 17894917342840751058 23424782 7 18411981386791264864 23522609 53 13685730723220220602 23559900 14 18271793644911551425 23569943 247 17907867198500993602 249057 3 18334852793386830877 2838139 119 8070031055935896315 395649 100 18259985981467582914 4015057 19 16950574323415287764 4073 2 18341895143433393558 445580 160 18343581849831079623 44802255 64 17604418584913817277 4625314 4 18409164386155834084 49967989 163 17822302326625825810 5372103 7 13038088525065866203 54039377 194 18041285465255844643 57527293 21 17487337286424253101 58083652 198 15554152744690488433 6009941 240 18340764858628991445 6376802 90 18126289631963288621 70634741 139 18411418448936865952 999808 66 17846500331215947262 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.35 23.14 3.63 1.4 38.28 2.21 -0.4 13.32 1.85 -9.42 0.01 -1.45 -0.22 2.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1183.911 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 9 91 172 81 215 240 69 49 212 239 55 111 214 87 59 76 139 2 126 168 227 17 197 33 180 50 255 226 45 243 62 10 209 38 258 234 18 195 166 65 88 219 63 216 11 72 152 46 149 124 229 138 202 82 156 21 42 35 225 142 5 101 77 22 114 129 267 236 196 74 206 154 60 95 131 19 29 241 151 266 43 238 183 205 113 140 48 24 39 104 157 53 242 158 250 16 58 150 123 64 192 13 96 235 34 208 75 261 253 265 125 25 174 71 164 6 228 224 230 260 28 41 70 194 36 54 218 259 211 47 112 67 145 85 222 68 128 79 177 169 221 8 257 171 251 185 80 201 37 31 207 244 203 14 179 170 217 105 135 248 40 107 220 52 44 181 51 249 27 141 162 3 109 93 73 144 173 78 56 198 117 4 98 26 99 127 61 130 23 199 189 66 163 122 245 90 12 237 1 137 175 160 176 30 210 161 146 191 262 153 193 252 143 115 15 119 32 254 178 57 97 190 116 20 223 159 92 233 100 188 120 84 264 213 167 231 7 256 106 165 155 186 110 147 108 232 134 200 184 187 103 94 132 86 118 247 246 83 133 136 263 182 102 89 204 148 121 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 -0.14 11 -0.14 12 -0.15 14 -0.15 15 0.08 16 0.66 17 -0.15 18 0.14 19 0.46 2 -0.36 20 0.2 21 0.58 22 0.04 23 0.23 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.3 29 0.78 3 -0.43 31 0.15 35 0.15 36 0.15 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 51 0.5 6 -0.57 7 -0.66 8 -0.57 9 0.2 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 9 1 13 hydrophobe 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 8 acceptor 3 5 6 29 anion 5 1 8 20 22 23 rings 6 10 11 12 14 15 17 rings 6 22 23 24 25 26 27 rings 29 1 0 1 0 0 0 0 1 1