49791323 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 17 17 8 8 7 7 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 2 3 3 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 22 23 23 23 18 19 7 31 17 23 8 9 25 8 12 8 10 24 11 12 13 14 15 16 26 19 27 18 28 17 29 20 30 22 21 21 22 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 7 3 8 10 24 3 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 -5.8308 -3.4751 -2.6859 4.5415 0.4514 -0.5313 -1.9238 -0.693 1.4032 -2.8552 2.7487 0.7733 -2.7524 -3.8069 2.9976 3.801 4.2987 -4.6556 -3.6011 5.1021 -4.5527 5.351 5.8952 -1.6517 0.5658 1.1831 -2.0089 -3.8853 2.1932 3.6347 -2.1003 5.9213 -5.2149 6.3848 5.9043 6.2809 6.5337 0.3258 -3.804 2.2955 -2.4161 0.722 2.4311 1.1237 1.4531 1.2686 0.1463 0.7588 2.3216 -1.2234 0.6253 -0.5986 1.6238 -1.0913 -0.2654 -2.1141 1.1309 -1.635 -0.2266 -2.8522 0.6656 -0.0716 3.0096 -1.5957 1.6913 -1.2954 2.6868 2.8632 1.8052 -2.3296 -0.5418 -3.931 -2.6999 -2.3907 2.0605 -0.4933 -1.7008 -0.1308 -0.7462 0.2761 -1.3295 -0.5873 0.0676 -0.6069 0.1694 0.6881 -0.8501 0.2935 -0.0328 0.4701 0.0656 0.9507 -0.1926 0.5687 0.7077 0.3664 -0.0139 -2.29 -1.3633 1.4142 -1.5511 0.4937 -0.2574 0.6265 -2.2311 0.8016 1.2201 0.4578 -0.2005 0.9998 -0.7749 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7C15B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.3227 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 108634 29 18059573534596758074 10928967 22 18273220793608322834 11036077 4 18186516597388247843 11089746 13 8358266925725319216 11370993 144 18260265248403478297 11552529 35 17679029205400176367 11796584 16 18128271162791379136 12107183 9 18334282185490299033 12596602 18 17168421545968554234 12633257 1 18188198832829732857 12670546 177 12823294589575735937 12760667 363 18262243325350428183 12892183 10 17753330868563643369 13103583 49 18041549270251406657 13402501 40 18412543214877929530 13544653 18 18411423890671155044 13551218 46 18410853253000671107 13690498 29 18059571455599841548 13941219 33 18409444808622437809 14251764 30 17489012787299145699 14341114 176 18408320016864734044 14420673 8 18337664317153254835 14480069 147 17130707377855068362 14739800 52 7853570154826316686 14765038 42 18335408037513963930 14790565 3 17616814336760421384 14848178 96 9007063465461481518 14950920 106 17603865563917202595 15209289 33 18271525286996415171 15352361 1 18339084778506480639 15475509 84 17676478492995502616 15537594 2 18340758269700740198 16110190 28 18335135379994692398 16126227 98 17398399624874073288 16994733 274 14274880742236860952 17780758 139 18113618980159955081 1813 80 17703788089754256861 19141452 34 18410009906291576479 193927 3 17703784812588649349 20281475 54 18267867190135780661 21403212 168 18261948665921351961 221490 88 18410017667492704716 22393880 68 17844819264094769522 22950370 63 18409727331360386208 23379529 103 18335982073374698518 23559900 14 18266192780530552496 2838139 119 8935011360133067562 3117164 225 18187639198417439553 312425 54 18114180821806391202 316301 35 18340495555906355506 341906 21 6483346746772715424 3472631 163 10230665975949551979 3633792 109 18335430088973274727 3737641 26 18342175591755158970 5104073 3 18114184094697902402 54583773 228 18342168987588530926 56633871 153 18410004413081795595 5924683 9 17968942960130258135 6703917 75 17182777667372168200 8863177 126 18409449207017582574 9709674 26 18272371949683590426 9981440 41 15937232505125431283 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.37 14.25 3.42 1.21 7.08 2.64 -0.09 8.04 -4.98 0.17 0.49 -1.87 -0.45 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 974.044 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.1 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 230 99 105 197 109 123 62 233 63 223 221 184 68 132 193 181 2 66 102 113 185 220 143 52 87 128 218 159 173 242 203 78 97 177 158 208 163 190 170 154 83 58 200 178 101 183 210 94 216 198 129 29 65 217 241 179 56 224 64 108 215 39 74 107 186 165 196 122 199 237 212 69 42 251 155 126 207 30 172 166 104 211 236 47 234 136 195 85 71 38 141 59 229 91 17 188 238 243 54 227 222 84 50 134 18 76 61 40 231 180 98 79 164 110 26 189 34 90 9 60 194 191 20 206 226 92 240 28 137 201 100 225 118 140 162 157 120 244 245 25 209 121 82 45 228 219 70 49 250 93 160 168 175 46 214 135 235 182 21 55 89 187 204 171 149 232 202 33 114 205 127 57 51 153 176 13 88 35 12 248 16 41 19 192 148 81 146 144 111 53 10 6 11 130 116 22 15 169 249 133 95 125 72 213 142 44 23 239 31 174 246 86 75 80 24 43 151 5 247 36 48 152 117 37 67 27 131 8 139 150 32 156 145 77 119 3 14 161 112 96 7 124 167 147 106 4 115 138 73 103 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.18 10 -0.14 11 0.05 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.18 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.28 25 0.27 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 4 -0.36 5 0.03 6 -0.57 7 0.6 8 0.01 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 5 6 8 cation 5 5 6 8 9 12 rings 6 10 13 14 18 19 21 rings 6 11 15 16 17 20 22 rings 23 1 0 1 0 0 0 0 1 2