4830522 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 52 53 54 55 56 57 58 59 60 61 35 16 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 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 1 1 1 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 27 28 28 29 29 30 31 32 32 33 34 34 34 30 3 4 7 16 27 31 34 12 13 26 27 55 10 11 14 35 12 36 37 13 38 39 40 41 42 43 15 44 45 17 18 19 20 21 46 22 47 23 48 24 49 25 50 25 51 26 52 26 53 54 28 29 30 31 56 32 33 33 57 58 59 60 61 1 2 2 1 1 2 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 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 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 51 52 53 54 55 56 57 58 59 60 61 -3.9091 2.0473 2.0024 2.2328 -3.5632 -7.8465 3.2118 -2.9045 4.6449 4.5367 4.5184 3.2578 3.2399 5.9571 5.8926 0.5732 6.2672 5.4597 -0.102 0.116 6.2079 5.4003 -1.2668 -1.0487 5.7745 -1.74 -3.724 -4.9211 -5.8135 -5.1218 -6.9528 -6.261 -7.1766 -8.989 3.8001 4.5306 5.4036 5.3861 4.5197 2.3973 3.2521 2.3702 3.2268 6.1849 6.803 6.617 5.1636 0.2523 0.6392 6.5015 5.0623 -1.7436 -1.4058 5.7286 -3.1805 -5.6502 -6.4517 -8.0397 -9.591 -8.7051 -9.6166 -2.6619 3.7339 4.6065 4.2656 0.4807 -0.3616 2.5063 0.4705 0.0286 0.6151 1.1469 1.4304 1.9542 -0.732 -2.099 2.7631 -2.2646 -3.1786 2.5534 2.2266 -3.5323 -4.4463 1.7859 1.459 -4.6232 1.2387 0.1443 -0.6744 -0.1385 -1.909 -0.8688 -2.6391 -2.119 -1.1615 -0.6582 -0.1772 1.2558 1.8159 0.7215 0.7614 1.8683 1.3123 2.7663 -0.8529 -0.166 -1.4258 -3.0519 2.9679 2.3845 -3.6705 -5.2957 1.6599 1.0382 -5.6104 0.1049 0.838 -3.6152 -2.7388 -0.6053 -2.1058 -1.3151 -2.3478 0.243 -0.9101 1.5756 -2.0093 1.625 -0.0316 0.2478 -0.5786 0.8351 -1.6214 1.0013 -1.4173 -0.753 -0.1288 0.2443 1.1981 -0.8872 -0.947 1.4367 1.7769 -0.3086 -0.9458 1.4381 1.0236 0.2468 -0.8411 -0.5151 0.3936 -1.0976 0.7321 -0.7591 0.1558 1.9254 -0.7322 1.5898 1.0419 -1.5522 -2.6321 0.9003 2.0046 -1.5908 -2.1509 -1.8206 -0.3415 1.7932 -1.9248 -1.8859 2.3748 2.8133 -0.8949 -1.9074 2.3746 1.474 1.1569 0.8419 -1.1984 0.3736 2.6515 2.4023 1.0411 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049B53A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.2378 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10075450 59 17772766978474202335 10280341 67 8069154724501526286 10319688 140 18335139851794463900 10533779 1 9150875141305769510 10556698 54 13912320192348951286 10622 236 18338233757086616364 10673678 19 9007054677863396532 10908659 184 18272649008970802014 11409948 35 18335421267042240571 11478447 30 17686048397491573658 11607047 403 18339626933578449192 117089 54 18338240336998249390 12107183 9 18060146466132919169 12166972 35 18113622266047417486 13533116 47 18269558402217975481 13553643 44 17314243313968126971 1361 4 18262520424051324295 13782708 43 18114176436934750175 13947947 140 18265615390217107438 14400156 162 18335996307433881563 15320294 125 17846501431086174381 15467298 65 17910947264596791823 15475509 35 18343298189348998560 15684393 108 18040443204245386342 16628084 112 18408045091649839855 16758388 162 18273220807690457337 16993089 31 17821733871220533059 17324776 126 17608642822394040298 19303781 99 18188473689267836194 19315092 285 18060134320097327688 20775438 99 18046332304698978210 208703 8 18265044748488811850 21344244 181 17749394797161256827 21585483 132 18128520734398516903 21792965 106 12607141620394782435 23569914 152 17906131163723029429 23569943 247 18407758123811450091 2748736 6 9079110059935300430 32027 91 18341315752319121029 3472631 163 7925910379039561696 34797466 226 16298948796242820629 3680242 22 18200880668315922719 394071 54 10663829597601011426 4073 2 17767404956723055249 4169191 19 9511464433605126219 439807 62 18335702715257266751 44344687 77 18113629967156180571 4435113 14 17751655457403439251 513202 73 18334855000951918181 57634706 306 11023831635265881489 58260988 647 18260555523895110825 6201320 77 18261108556964016927 6201460 15 17610895687143284882 6636735 143 14836399242507884791 6697151 62 17916565601474007245 6700243 42 17095508630689381957 70251023 43 18335423478281056720 7970288 3 18340481171791472470 9831232 110 18335698407563233773 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 676.06 23.33 6.2 1.87 27.65 0.48 -0.1 29.35 6.91 -11.72 0.5 1.07 0.45 -2.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1426.318 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 385.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 217 171 29 18 67 136 139 74 118 216 230 30 182 185 183 87 142 191 193 126 99 164 57 226 213 94 81 221 77 135 79 33 35 133 166 63 205 214 40 48 194 76 16 128 212 51 117 138 158 167 109 178 96 97 215 115 144 44 160 196 45 123 75 147 86 220 12 46 137 39 225 197 132 27 24 140 227 153 110 92 189 203 175 122 202 207 159 91 229 119 181 66 89 20 55 157 80 179 176 145 43 52 155 141 50 15 11 111 21 150 143 156 198 210 154 47 188 58 107 169 69 209 102 172 95 190 222 56 106 71 61 53 130 180 93 98 14 108 228 208 146 148 22 36 103 60 10 204 134 187 88 121 200 152 163 125 83 199 62 8 78 161 41 195 124 70 170 90 7 82 4 17 100 211 162 26 113 101 68 120 28 31 149 218 219 42 2 224 85 105 186 32 38 13 173 192 232 65 231 34 6 165 59 174 184 3 23 206 168 104 73 84 223 201 114 25 112 116 54 5 151 49 131 177 19 72 129 37 127 9 64 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.11 12 0.36 13 0.36 14 0.14 15 -0.14 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.12 27 0.54 28 0.09 29 -0.15 3 -0.65 30 0.11 31 0.08 32 -0.15 33 -0.15 34 0.28 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.36 7 -0.85 8 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 6 15 17 18 21 22 25 rings 6 16 19 20 23 24 26 rings 6 28 29 30 31 32 33 rings 6 7 9 10 11 12 13 rings 34 0 0 0 0 0 0 0 1 2