60433167 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 8 8 8 8 7 7 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 14 14 14 15 16 16 17 18 18 19 19 20 21 21 22 22 23 24 24 24 11 12 15 24 17 23 7 10 12 11 14 32 8 11 25 9 26 27 10 28 29 30 31 13 15 16 17 33 34 18 19 35 21 20 36 20 37 38 22 39 23 40 41 42 43 44 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 7 5 8 11 25 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 1.4957 -0.2999 -3.4566 4.5978 -0.7605 2.7607 0.3995 0.0966 -0.7923 -1.618 1.5911 -1.0315 -2.296 4.0526 -3.4612 -2.3222 4.378 -4.6529 -3.5139 -4.6793 4.5077 4.8277 4.8708 -4.6939 0.524 0.9889 -0.4727 -0.1745 -1.4124 -1.9055 -2.5196 2.7242 4.072 4.8003 -1.4204 -5.5966 -3.5343 -5.6066 4.3869 5.0046 5.0706 -4.5058 -5.4474 -5.0481 -1.0005 0.9265 0.0405 1.1536 -1.1253 -1.4393 -1.8379 -3.3093 -3.2761 -2.0139 -1.3721 0.1922 0.7605 -1.0684 0.6648 1.4013 0.3724 1.2099 1.9463 1.8507 1.1075 2.425 2.401 -0.0094 -1.6157 -3.9252 -3.7237 -3.1873 -4.171 -1.5476 -2.2179 -1.7586 -1.2707 -1.7076 1.4812 1.1742 2.4449 2.2754 0.7419 3.2845 3.1474 -0.5392 -0.5888 0.9922 -1.4712 0.9609 1.7894 -0.9186 -0.0407 0.4332 0.4774 0.2198 -1.0214 -0.8243 -0.3045 0.3011 -0.1827 -0.0976 0.5778 -1.4213 0.1715 0.0998 -1.8995 -1.139 1.3269 0.9206 -0.4541 2.4965 1.5428 0.0727 1.0608 -1.9227 -1.1241 -1.7705 -0.2365 1.397 -1.174 0.3831 -2.023 0.6329 -2.8641 -1.5126 2.3366 1.5508 -1.209 3.4363 1.9521 2.7632 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039A230F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.8883 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17385720245385132904 10498660 4 18200875192718176696 12403259 118 17748548151437756397 12403259 415 18261966162789888468 12788726 201 18051108578773209802 12892183 10 17312822671465754330 12969540 114 18342172250322849599 13034934 17 18261116266171674169 13583140 156 17168407286650575458 13911852 28 8862937294991070205 13911987 19 18413670197269316765 14251764 38 18189611644805085076 14787075 74 18130785676969570635 14790565 3 18201162035992927785 14848178 96 18342170068775141720 14950920 106 16370990932825312552 1813 80 11026085607668062162 204376 136 18412824659879195519 20645477 56 18410015446588658294 21033648 144 18201714081387958812 21033648 29 18333446522003520788 21315764 119 14044920143517784200 23227448 37 18338512044828244156 23557571 272 17315377846742635767 23559900 14 17170122430380344523 3004659 81 12319735861062801612 345986 75 12468630604483021172 350125 39 18269552905091677587 4371632 12 16268523183266471096 469060 322 18114746061600061311 474 4 18343297029348807426 5252454 2 18340209695509183040 6034566 193 18337114586971786916 633830 44 17773890700625733751 7808743 9 18189899902109785740 9862522 239 18260824934055154285 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 460.47 11.41 3.35 1.66 6.6 2.02 -0.48 -10.26 -2.01 1.14 0.94 -2.02 -0.43 1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 987.051 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 77 162 90 233 200 85 88 212 81 128 127 52 121 201 66 33 16 206 67 144 126 131 23 168 106 61 129 227 86 68 140 21 103 190 123 170 197 102 93 178 125 109 174 142 76 25 180 91 237 222 110 229 243 235 160 115 182 239 101 179 150 17 133 224 95 60 216 234 143 220 122 96 208 19 18 113 78 154 185 108 116 22 97 94 37 213 157 57 136 153 32 139 218 48 196 145 3 99 175 191 124 241 35 172 38 4 230 107 148 151 62 39 104 79 204 165 49 228 70 31 26 155 117 207 36 226 45 111 58 114 105 205 82 59 223 203 84 242 194 137 169 193 176 30 44 50 83 209 34 64 6 217 195 152 24 27 73 40 202 186 189 244 12 156 29 55 15 51 221 167 28 232 10 47 46 236 231 159 181 112 130 211 184 210 71 72 120 214 11 138 238 219 65 87 164 9 141 7 5 74 54 14 13 43 132 42 118 173 146 147 119 158 171 240 8 161 92 225 187 215 198 163 20 134 69 53 1 166 56 89 41 75 98 63 192 149 100 188 199 183 177 80 135 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.3 11 0.57 12 0.54 13 0.09 14 0.48 15 0.08 16 -0.15 17 -0.04 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 0.28 3 -0.36 32 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 5 -0.66 6 -0.73 7 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 4 17 21 22 23 rings 5 5 7 8 9 10 rings 6 13 15 16 18 19 20 rings 24 1 0 1 0 0 0 0 1 2