25374006 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 17 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 14 15 15 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 27 29 30 30 30 17 13 19 13 29 10 11 14 28 29 56 8 9 12 13 10 31 32 11 33 34 35 36 37 38 15 39 40 16 41 42 17 18 20 21 22 23 43 27 44 45 25 46 26 47 24 48 24 49 50 28 51 28 52 53 54 55 30 57 58 59 1 1 1 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 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 51 52 53 54 55 56 57 58 59 -1.6636 -4.2555 -3.0402 7.131 0.4377 6.3306 -2.3435 -1.7369 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-0.6999 1.6907 -0.2854 0.5765 -0.251 0.338 -2.4415 -2.0229 1.0127 -0.5434 -0.2867 -1.8413 1.0782 1.4878 -1.5505 -2.2593 -0.6427 1.0057 0.8279 1.1307 1.3193 -1.8613 2.4051 -0.1411 2.2251 1.74 -1.6088 2.6912 -0.8414 -1.0269 0.3103 1.7004 1.0505 0.8478 -0.4571 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01832D3600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.9034 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17489594492994881718 10670039 82 18411132550745253116 11101153 10 18336828718174934572 11135609 201 18409449172272333048 11405975 8 18120088386171843122 11578080 2 17845103869981540711 12390115 104 18272375243538547010 12596602 18 17676195884505588266 12788726 201 18334284380250800859 13726171 33 18342742879952636352 14068700 686 18343308041688088439 14118638 360 18408037425386859250 14150022 121 18343024398100175953 14347329 18 18271236132829182608 14395042 24 18261688038805936889 14713325 29 18341892953443379195 14848178 5 8645895876999891208 15183329 4 15769780148290038678 15338160 23 18411141320773202337 18393751 57 18047481028668712737 18608769 82 18343302608226741802 19377110 9 17748834007375976466 20691028 202 18053664672487485809 21033648 144 18263638472456906397 21033648 29 17845639392089187354 21302155 148 18335985251402538692 21716022 299 16548859143777901639 21796203 349 17829074318005814843 21927370 108 17967825972248646275 22956985 138 17033051092150317539 25122255 55 8214135279218610928 2747138 104 18266180715313518338 283562 15 18407755933409874603 2838139 119 18341606080119999740 3418910 222 18188783875873872988 3552219 110 18041850639685658415 4098825 35 18341337691571341766 469060 322 18335993025398508491 5104073 3 18188489069355702866 57724786 102 18124874552018837794 636775 72 18197209455854807176 7808743 9 18412258416102251734 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 591.69 17.79 4.52 1.53 36.68 2.86 -0.1 5.34 1.88 -8.8 0.01 -0.12 0.41 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1242.219 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 235 72 33 112 225 124 63 155 87 46 51 212 132 41 104 195 157 131 205 248 179 80 125 115 31 90 59 161 218 229 191 153 29 241 160 234 93 20 244 25 209 170 147 49 145 215 164 71 232 83 208 216 99 91 150 224 15 111 138 123 152 217 65 117 56 141 110 69 94 45 86 134 27 96 158 36 10 189 47 204 121 140 188 114 222 129 130 133 113 7 97 43 176 57 18 223 151 233 149 23 231 192 168 203 37 11 148 139 136 102 171 184 169 82 167 181 98 228 201 95 213 68 79 108 126 55 162 221 210 67 35 116 143 159 39 128 227 144 245 81 197 187 48 62 76 178 75 137 182 38 50 200 53 190 183 194 196 237 105 5 100 186 243 199 174 44 58 220 64 32 3 198 9 77 30 52 107 214 219 60 146 154 240 142 236 73 19 175 54 165 246 61 22 127 101 21 226 66 193 85 28 180 172 103 122 249 70 2 156 34 247 78 92 12 206 238 26 211 239 202 185 24 118 109 74 84 230 14 106 242 135 119 13 177 173 88 8 17 120 40 166 207 163 6 42 4 89 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 10 0.27 11 0.27 12 0.14 13 0.66 14 0.41 15 -0.14 16 -0.14 17 0.18 18 -0.15 19 0.28 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 28 0.12 29 0.57 3 -0.57 30 0.06 4 -0.57 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 56 0.37 6 -0.55 7 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 15 17 18 22 23 24 rings 6 16 20 21 25 26 28 rings 6 5 7 8 9 10 11 rings 30 0 0 0 0 0 0 0 1 2