49790770 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 8 8 8 8 7 7 7 6 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 2 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 15 17 17 17 18 19 19 20 21 22 22 23 23 24 25 26 27 27 27 28 28 28 29 29 29 9 14 16 24 28 25 29 16 17 36 7 20 27 21 9 10 13 11 12 14 15 16 20 21 18 30 31 18 32 19 33 34 35 22 23 37 38 24 39 26 40 25 26 41 42 43 44 45 46 47 48 49 50 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 46 47 48 49 50 0.7858 -1.4495 -4.1617 -5.8471 -1.2941 6.2749 5.9542 2.6959 1.3389 2.9725 0.6607 4.2582 3.4414 1.7829 1.4211 -0.7566 -2.6812 2.7868 -3.521 5.2929 4.7211 -3.4549 -4.3667 -4.2345 -5.0804 -5.1466 7.5639 -3.2724 -6.6845 4.505 1.4888 0.9569 -2.7234 -3.0591 3.3523 -0.6875 5.4138 4.2185 -2.7789 -4.4261 -5.7797 7.6474 8.3376 7.6487 -3.5753 -2.231 -3.3411 -6.0978 -7.4416 -7.2214 0.0791 -3.2937 2.9108 1.8609 -1.572 1.6785 2.5537 -0.942 -1.1059 0.429 -2.3171 1.0735 -2.0611 1.0018 -3.4164 -2.4377 -1.585 -3.2934 -0.667 0.7711 2.1793 0.7128 -1.194 1.5653 1.0383 -0.3414 1.763 3.3674 1.242 -2.0003 2.002 -4.394 -1.276 -2.6129 -4.1673 -0.8981 0.0173 2.7327 1.063 -2.267 -0.8209 2.7438 1.6366 0.9753 3.0116 3.1195 4.46 0.7105 0.6022 2.043 0.5535 -0.2551 0.4687 -1.4764 1.2903 -0.562 0.4061 -0.0888 0.1696 0.1558 0.0472 0.019 -0.4992 0.5419 -0.3626 0.3278 1.6961 -0.6311 0.8558 -0.832 0.7571 1.0503 -0.1203 0.2686 -0.7073 -0.9017 -1.206 1.4862 -2.4512 -0.7049 0.8272 -0.4751 2.7468 1.6502 -0.9446 1.7476 -1.5979 1.5383 1.8233 -0.283 -1.6403 -1.6808 -0.4446 -1.9586 2.4769 1.2534 1.507 -3.2083 -1.9851 -2.97 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7BF3200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.4435 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.856 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11136131 41 18335414626775264850 11273773 42 18201725008033102121 11513181 2 18058457516791881055 12422481 6 17458345273406819812 13540713 4 18261976075548995667 13782708 43 12247683747149760564 14211702 104 10158885441725498236 14251764 38 18268148665085799315 14347329 18 18412263952183683080 14790565 3 18339931523583907778 14931854 50 18272927198792902741 15289351 153 18342736300790218784 16992787 43 18411978032807571645 17780758 139 11025787713400611599 17980427 26 18115571673999105915 18608769 82 18337960120689433107 19053607 189 18338787927679317296 21033648 144 18335707118105231663 21033648 29 17313391076549880671 21279426 13 18271260386842150062 21859007 373 18270675476795083328 22393880 68 17917146220969772246 2838139 119 18411699902634009794 3388396 114 18271517616238364237 3862424 121 14691142864647399925 393628 179 18200019768324617616 4058900 60 18260277352112435770 5372103 7 17604972772891478877 59521270 166 18262808501648108820 7288768 16 18113898282015660795 9981440 41 18260270780411592299 999808 66 11311777310788393021 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.39 16.9 4.19 1.4 5.33 1.26 0.35 -16.29 8.03 1.22 -0.31 -2.2 -0.56 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1229.794 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.3 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 230 155 130 114 73 109 111 214 195 57 181 223 46 137 234 95 30 219 135 146 204 199 92 126 26 133 177 72 13 91 143 120 98 154 85 9 200 82 65 192 167 83 226 203 136 208 149 53 160 213 231 197 144 77 145 28 20 107 112 225 217 124 128 190 93 22 90 148 100 8 171 131 84 147 169 3 163 211 96 19 79 89 87 184 141 104 47 115 142 182 201 29 21 31 101 178 76 15 202 44 157 99 233 81 50 186 193 215 64 122 150 35 102 71 108 185 116 67 153 127 164 212 179 180 103 33 105 187 40 14 228 61 75 10 168 117 191 158 134 175 119 23 189 60 16 4 216 220 139 68 5 170 222 166 165 11 194 174 2 32 151 152 125 18 62 106 210 80 118 188 113 159 198 172 229 45 232 52 86 34 37 207 132 206 42 41 38 17 58 25 43 183 63 54 221 173 138 196 12 176 121 55 227 110 66 224 36 59 7 6 27 161 24 123 140 218 162 156 48 97 56 205 69 129 209 70 51 88 39 74 49 94 78 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.28 11 0.09 13 -0.15 14 -0.01 15 -0.15 16 0.54 17 0.44 18 -0.15 19 -0.14 2 -0.57 20 -0.3 21 0.14 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.26 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.73 6 0.31 7 -0.71 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 1 8 9 10 14 rings 5 6 7 12 20 21 rings 6 19 22 23 24 25 26 rings 6 8 9 11 13 15 18 rings 29 0 0 0 0 0 0 0 1 2