92258 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 8 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 13 13 15 15 16 16 17 17 18 18 19 12 32 11 12 14 7 11 25 14 34 35 8 12 20 9 21 22 14 23 24 11 13 26 27 15 16 17 28 18 29 19 30 19 31 33 1 1 2 2 2 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 1 1 1 7 5 8 12 20 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 2.6975 -0.7493 4.1526 2.8056 0.6062 3.1024 1.8572 2.1552 2.4688 -1.7595 -0.6087 3.0197 -2.8019 2.8095 -2.6805 -3.8696 -3.6463 -4.8353 -4.7237 1.7608 3.0126 1.3064 1.6064 3.3233 0.6286 -1.4039 -2.2107 -1.8436 -3.9651 -3.559 -5.6739 3.4711 -5.4754 3.0923 3.3422 -2.2871 -1.5767 -1.8875 2.8754 -1.3057 3.4325 -1.1964 0.2565 1.1662 -1.5758 -1.4892 -1.8027 -0.5087 2.5628 0.7026 -0.7518 1.6909 0.2366 1.4579 -1.7922 0.2652 0.6679 1.2286 0.7876 -1.2243 -1.5418 -2.57 0.8945 -1.6988 2.6422 0.0554 -2.6865 2.2276 3.1448 4.4003 1.5268 -1.6243 -0.1584 -1.3234 0.2413 0.8901 -0.4659 -0.8553 0.3359 0.5768 -0.4071 0.3038 0.3713 -0.1354 1.0376 -0.4815 0.8473 -0.672 -0.0076 -1.3824 -1.5418 -1.4172 1.009 0.9073 1.2535 1.614 0.4622 1.7033 -1.005 1.3639 -1.3379 1.9787 -0.1561 1.8635 0.7023 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001686200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.4887 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.658 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17676494886901000971 10498660 4 18199472254087485953 12166972 35 18059009480203361947 12403260 363 18341607071655967503 12507557 5 18338796715440048787 12616971 3 18201719531790751351 12633257 1 18195818375216831281 13583140 156 18113627742284064403 13590594 115 18263650554764658720 14178342 30 17825670225077528386 14251764 38 18413387618718268945 14466204 15 17973715883485420602 15295992 7 18187660063362925011 15848702 68 18409445856431103060 17492 89 18413108385656919359 17802600 8 18337107848378647661 18335252 114 17904473005820770797 192875 21 18200873955271495977 20281475 54 8502368915287351839 20671657 1 18412828014375091868 20681677 76 18334302010763950931 20715895 44 18053659184326045561 21033648 29 17095517362743139549 21860390 5 18271534095773808238 21864079 5 18200328649228511793 22749437 52 18339082691442693969 22892500 29 18187083923106300126 23559900 14 18342173341171203075 345986 75 17100854241576121082 351380 180 18338795611717804127 474 4 18187925157044256788 5104073 3 18408328787520145747 5895379 119 17559689338518372504 67856867 119 18341322370768434089 84936 182 18269275823587033560 9971528 1 18199466572019943662 9981440 41 18049715514767211962 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 357.57 9.46 3.35 1.15 5.79 2.38 0.05 3.04 0.02 -4.41 -0.29 -0.16 -0.04 -0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 730.367 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 104 110 222 68 179 94 224 73 194 27 96 186 84 215 31 152 132 185 86 208 105 59 184 173 212 217 188 47 8 198 41 225 89 78 156 97 209 219 7 168 123 91 109 108 118 189 153 138 93 76 77 90 161 177 124 216 172 57 158 196 113 178 128 181 37 129 127 211 74 175 33 51 190 9 32 140 72 70 183 201 79 63 35 58 49 134 10 191 142 163 192 115 125 60 92 80 66 11 182 95 200 38 180 143 12 62 170 130 99 145 117 65 4 18 101 43 171 67 133 15 164 114 218 157 71 206 19 100 147 160 36 87 204 119 213 75 17 26 214 135 16 210 167 45 69 149 146 121 20 85 207 202 30 131 126 29 154 169 24 103 162 195 53 40 21 61 137 83 139 148 25 221 159 50 98 120 39 82 102 150 144 14 193 23 42 203 136 176 197 13 64 52 56 46 6 112 220 165 111 48 88 155 199 205 54 141 174 2 3 122 106 81 22 34 151 166 28 187 55 44 116 223 5 107 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.65 10 0.2 11 0.57 12 0.66 13 -0.14 14 0.57 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 25 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.5 33 0.15 34 0.37 35 0.37 4 -0.57 5 -0.73 6 -0.8 7 0.36 9 0.06 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 5 donor 1 6 donor 3 1 3 12 anion 6 13 15 16 17 18 19 rings 19 1 1 0 0 0 0 0 1 4