53262912 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 62 63 64 65 66 8 8 8 8 7 7 7 7 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 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 24 25 25 25 26 26 27 28 28 29 29 30 30 31 32 33 34 34 23 24 31 34 32 34 11 20 24 14 23 56 8 9 26 27 10 27 12 13 35 15 36 37 16 38 39 18 19 40 17 41 42 17 43 44 45 46 22 49 50 21 47 48 23 25 51 22 54 55 52 53 26 57 58 59 60 61 28 29 30 31 62 33 63 32 33 64 65 66 2 2 1 1 1 1 1 1 1 1 1 1 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 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 20 5 23 25 51 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 5.1037 1.1744 -6.0329 -7.8119 2.9083 2.9858 -0.8201 -1.757 -1.2203 -2.5077 3.8869 4.0172 3.5307 3.2376 5.0086 4.5215 4.6527 2.8597 2.3454 3.4154 1.0278 1.3513 3.9536 1.5689 4.4953 0.6027 -2.7972 -4.1071 -4.3417 -5.1451 -5.619 -6.6349 -6.4296 -7.4232 4.8729 3.0645 4.3502 3.5293 2.5301 4.2963 5.0296 6.0184 5.5037 4.2006 5.4198 3.7072 2.7879 2.1986 3.1343 3.3557 2.6181 1.039 0.8197 0.2973 0.5913 2.047 5.4138 4.7813 4.1298 0.8727 0.5604 -3.5674 -4.9759 -7.2329 -7.616 -8.0372 -1.6473 1.9629 -2.01 -0.3845 0.8707 -1.9349 1.2491 0.4071 2.5069 2.5118 1.2692 2.7939 0.6974 -3.2078 3.2401 1.1473 2.6671 -4.3695 -3.4273 0.0404 -3.9537 -4.5204 -1.2524 1.2714 0.7647 0.8073 1.2436 0.8559 -0.4597 1.8043 -0.7858 0.1425 1.448 -1.7483 0.8652 3.2915 3.1692 -0.3963 0.9901 -3.2554 4.3345 2.9153 0.7023 0.7766 2.9506 3.1047 -4.1948 -2.5256 -4.212 -5.2853 -0.2346 -5.565 -3.9466 -3.1416 -4.7128 -1.5512 0.9427 0.1748 1.7341 1.2308 -0.2846 -1.22 2.8318 2.1759 -1.9716 -2.4132 -1.2712 0.492 0.8819 0.9007 -0.5932 -0.3675 -1.291 -0.8326 -1.5228 -1.1995 0.3895 0.4371 1.7639 0.2618 1.5087 2.8345 2.8776 -0.6483 1.4778 -1.69 0.9111 -0.4716 -1.0911 -0.4511 -2.4788 -1.531 -0.7914 -0.3591 0.0478 -0.3482 0.4554 0.4661 0.0696 1.1627 0.1336 0.6408 -0.5385 1.7352 2.0954 0.5383 1.5604 1.2288 2.6322 3.8146 3.607 3.2211 2.1249 2.0805 -1.6961 -0.3036 -2.3841 -0.5685 -1.2399 0.8192 1.5682 -0.3166 -1.9112 -3.3574 -2.8352 -2.5031 -1.5777 0.0536 -0.6623 0.0794 2.2183 0.5445 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032CBA4000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.8063 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18409445856589969370 10316853 100 18334299768691146162 11070050 100 18129928088012149824 11443803 9 17532107162603981644 117089 54 17624428475598601630 1200032 147 16773512291478173992 12342043 65 18269844120627149828 12925494 130 18122339078680375221 13150687 139 17532965833892707214 13533116 47 18338802204534736661 1361 2 18115037401757467783 14068700 686 18334572430178798341 14400156 147 17905899076549530430 15183329 4 16081090402958696777 15347590 135 18201715206099958313 15419008 42 17678996250648624511 15475509 35 18339645546721796382 17909252 39 18266741285875766770 19301679 30 18113340787345568073 1979834 28 18334856134195328529 21133410 38 18129368445263466575 21716022 299 17979379477467302830 22149856 69 18335718143618668353 23081809 10 15574429917267506805 23559900 14 18115587015705774461 3004659 81 17385732417291126037 3178227 256 17847066558682979734 3552219 110 14044637518454449908 437795 51 18272653446462100862 44426701 97 18115022984375623074 5104073 3 18272373023536756129 513532 50 18187364303335693450 5776283 40 18191325942931653652 653340 110 18052530264619343942 86090 222 18334582338530972874 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.34 17.83 5.17 2.14 37.78 6.32 0.63 -2.44 6.55 -6.94 1.19 -3.7 -1.13 3.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1383.76 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 98 225 136 115 221 41 124 126 249 180 58 177 32 43 110 166 199 161 68 77 135 263 163 129 106 101 54 194 215 108 107 47 223 245 226 103 198 3 94 76 85 152 24 188 261 133 114 61 224 174 116 38 81 73 239 227 93 118 150 13 31 189 63 131 25 204 109 209 100 138 59 195 237 242 51 97 170 201 182 46 2 99 83 176 48 71 28 119 181 262 207 121 39 164 95 197 14 139 157 65 8 240 15 18 45 146 69 113 234 30 132 112 34 137 222 111 257 50 12 167 230 171 88 102 190 241 238 154 168 96 49 22 235 220 42 229 217 218 36 251 20 228 140 120 186 17 66 70 105 153 231 192 244 212 252 7 75 191 57 74 184 11 123 40 52 208 216 26 29 141 82 159 127 125 210 21 89 91 90 175 148 145 256 117 160 187 33 56 243 6 35 78 130 44 250 173 246 37 255 179 236 147 196 4 143 253 203 9 104 169 248 183 64 79 156 260 205 27 5 254 232 202 86 23 158 60 149 16 72 178 185 165 219 155 258 122 142 10 259 92 211 67 193 151 213 19 80 206 200 62 134 128 172 162 55 144 214 53 247 87 233 84 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.57 10 -0.23 11 0.3 14 0.3 2 -0.57 20 0.36 23 0.57 24 0.57 26 0.32 27 0.46 28 0.05 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.08 33 -0.15 34 0.56 4 -0.36 5 -0.66 56 0.37 6 -0.73 62 0.15 63 0.15 64 0.15 7 0.58 8 -0.71 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 8 10 27 cation 5 14 18 19 21 22 rings 5 3 4 31 32 34 rings 5 7 8 9 10 27 rings 6 11 12 13 15 16 17 rings 6 28 29 30 31 32 33 rings 34 1 0 1 0 0 0 0 1 2