40477890 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 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 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 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 17 17 18 19 19 19 20 21 21 22 22 23 24 24 25 25 25 26 26 26 27 27 28 7 8 13 18 28 16 9 10 13 14 16 41 9 11 29 10 12 30 31 32 33 34 35 36 37 38 39 40 14 15 18 42 17 20 22 24 20 21 25 43 23 26 23 44 45 27 46 47 48 49 50 51 52 28 53 54 1 1 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 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 7 1 11 9 29 2 1 8 1 12 10 30 2 1 14 6 13 15 18 42 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 -4.5832 -1.8284 0.8639 0.2463 -2.4371 0.5153 -4.7437 -3.682 -3.3913 -2.3083 -5.7034 -4.2771 -1.7231 -0.7689 -1.2328 0.9492 2.3809 -0.4491 4.3909 3.0471 5.0684 3.0585 4.4023 -0.8857 5.0835 6.5072 0.2306 1.2699 -5.1956 -3.5554 -3.5009 -2.962 -1.8399 -1.6462 -5.3163 -6.6656 -5.8774 -4.3656 -5.284 -3.6543 1.1743 -2.2801 2.5336 2.5577 4.9155 -1.8819 5.9333 5.4343 4.4177 6.6465 7.125 6.8839 0.2727 2.3047 -1.5633 -0.6166 3.0939 -1.9468 -0.9643 0.3372 -1.7408 -0.5079 -2.0231 -0.714 -2.9043 0.8669 -0.3429 0.7186 1.9766 -0.9802 -1.2043 3.1685 -0.5345 -0.3238 -1.6261 -2.296 -2.5069 4.4723 0.4216 -1.8724 5.2486 4.3639 -0.8394 -0.5723 -2.1315 -2.9554 -1.6139 0.1281 -3.8216 -2.6962 -3.0885 1.0539 0.9472 1.66 1.0793 2.1625 0.5135 -2.9904 -3.3616 4.8276 0.892 -0.0929 1.2279 -2.0182 -1.0338 -2.7722 6.3189 4.4728 -1.5473 2.4013 0.0803 0.9247 0.1852 0.5761 -0.1351 -1.9021 0.5147 -1.2552 0.0761 -1.6016 1.2046 0.8274 0.7779 0.64 0.3104 0.4229 -0.8507 -0.5418 -0.3075 0.8536 0.5447 0.3825 -1.7657 -0.6236 -0.0102 -0.1816 0.2935 -2.9893 1.5985 0.1271 -1.6727 -1.4697 -0.3814 -0.4042 1.1406 -0.5271 -2.0246 -2.0275 0.3643 1.0106 -1.0061 1.5231 0.9773 0.6065 -1.2605 -2.6662 -2.0927 -1.6997 -0.2864 -0.1249 -0.1507 -0.4719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269A4C200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.9133 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18411141346147438778 11045515 52 18334855009051222485 11101153 10 18411705392282897396 11763715 3 18338254686340749068 12166972 35 17967819366267269982 12293681 160 18041834009202750331 12553582 1 18410860949223298434 12788726 201 18121488060352380265 133893 2 18054525852216213465 13911987 19 18116451386880955006 14251757 5 18264759961965488653 14294032 229 17910396082674114288 14508225 48 18412821378376442840 14556957 393 18335436638170946756 15131766 46 15580123192633325380 15439362 3 18122342651845089889 15775530 1 17465109627385598699 16087824 20 18122628254802830585 16992727 255 17972025947595316389 17686467 74 18272363179998773330 1813 80 18059862791457720023 19026451 147 18339083804149934158 20101258 96 18339370681626063929 20775438 99 17689977356274520831 21049683 271 18116161150033316815 21120745 212 18342746169655127552 21304303 282 17400045627358772165 2132832 1 18115581544650362952 21344244 246 17981319307308208142 23558518 356 17901393298898857202 23559900 14 18266452295202400371 23566358 27 17980474882837551335 24771750 20 17541391566698943700 3298306 158 17760651760362904148 3388396 114 18263944266472883884 4403749 210 9799393517284143503 46194498 28 18048297119435524015 531348 171 17909274581525854430 532947 4 18050854613193450736 5969126 39 18341890754409372710 6669772 16 17763749088929056364 6700243 42 17772220572833732908 7164475 11 18266740178175344918 7471813 234 18410575089596473532 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.79 11.66 5.57 1.51 6.8 10.72 -0.24 -13.9 -5.25 -1.06 0.78 -0.86 -0.34 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1156.388 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 213 73 88 224 170 156 82 99 181 163 211 182 225 207 192 102 109 103 159 135 171 146 193 157 63 49 148 161 216 237 110 236 166 187 173 180 143 105 183 123 190 169 57 120 154 147 66 177 164 65 217 209 133 172 210 165 198 158 45 61 144 60 118 36 116 113 179 218 201 204 29 84 51 222 117 233 208 81 197 132 97 12 26 149 220 221 72 95 22 11 59 140 229 230 219 196 106 90 199 23 119 191 162 214 80 21 93 184 126 186 178 167 136 153 15 160 70 228 194 189 185 75 25 226 64 111 69 94 122 7 58 205 56 141 215 168 137 24 134 52 125 55 138 115 14 223 43 87 202 155 34 232 62 188 227 78 27 121 86 71 200 68 206 195 130 235 76 114 129 203 98 112 85 131 212 17 89 234 150 13 74 38 104 83 108 31 77 28 128 39 124 151 79 176 6 107 42 152 47 67 175 127 16 20 92 48 9 139 101 53 145 96 4 231 46 40 33 37 32 35 41 44 142 50 2 100 91 174 30 18 10 5 54 19 8 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.56 10 0.3 13 0.62 14 0.12 15 -0.11 16 0.54 17 0.09 18 0.09 19 -0.14 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.14 27 -0.15 28 -0.01 3 -0.28 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 53 0.15 54 0.15 6 -0.54 7 0.28 8 0.28 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 3 18 24 27 28 rings 6 1 5 7 8 9 10 rings 6 17 19 20 21 22 23 rings 28 2 2 0 1 1 0 0 1 5