51049830 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 9 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 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 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 18 17 27 5 8 12 10 12 6 10 7 28 29 9 30 31 11 32 33 13 34 35 14 15 36 37 38 16 39 40 18 19 17 20 41 42 43 21 23 24 44 22 45 25 46 25 47 26 48 26 49 50 51 52 53 54 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 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 -3.1203 2.3945 0.6393 -0.1094 -0.3671 -0.7934 -2.2803 1.439 -2.6724 -0.8135 2.5593 0.7575 -4.1561 -1.8729 3.49 -4.5432 3.3621 -3.0059 -1.7703 4.4861 4.2305 5.3543 -4.0363 -2.8007 5.2266 -3.9338 2.3364 -0.5774 -0.2113 -2.9107 -2.4984 0.7758 1.8671 -2.4643 -2.0656 3.1452 2.1356 1.4863 -4.3842 -4.7657 -4.3566 -5.6076 -3.9737 -0.8924 4.5954 4.1913 6.1296 -4.9184 -2.7199 5.9031 -4.7359 3.2476 2.0961 1.5131 -0.7279 -0.7569 1.1499 -0.5542 0.5845 1.1064 1.4691 2.2951 2.6087 -0.465 1.9643 0.4325 2.9536 -1.3579 0.8789 4.1099 -0.4295 -1.4608 -2.1267 1.1961 -1.4207 0.2048 -2.3324 -2.9985 -1.1036 -3.1014 -2.118 0.3335 1.9803 0.5965 1.7739 3.0711 2.7004 2.329 3.4942 2.8734 1.6941 0.6705 3.2216 2.0777 3.8632 4.3392 5.0113 -2.0703 2.2116 -2.4574 0.4517 -2.4121 -3.5987 -1.8747 -3.7804 -2.417 -2.7881 -2.1966 2.2396 -1.6087 0.6359 1.8472 -0.0954 -1.4446 -1.5269 0.2705 -0.5813 0.6726 -0.7243 1.7937 -0.7157 0.3152 -0.2409 0.1924 -0.7071 1.1222 -0.8441 0.6825 -0.2497 1.1399 0.77 -1.1964 0.6737 -0.3893 -2.0308 -2.1927 -1.7499 -1.3302 -2.5585 -0.1259 1.1961 0.4578 -0.806 -0.9138 -1.6984 2.5566 -1.7539 -0.4647 1.2424 0.0812 -0.0556 -1.4829 1.0539 -0.5657 1.8592 1.3984 -2.0979 1.031 -0.6633 -2.56 -1.1984 -2.7485 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030AF56600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.1495 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 11578080 2 18342187626179376732 12293681 4 18342173310953867001 12403814 3 18339644554611036447 12422481 6 18121816913651273995 12788726 201 18189909788338270765 13135754 10 17749690536077778337 13583140 156 16702307870654212467 13692114 37 18337962165352120573 14251751 93 18333448729521395289 144659 39 18338230453697713530 14790565 3 17834670500782133065 1813 80 18191037891774384623 20600515 1 17101126181809738841 20715895 44 18126279744895474412 21424621 283 17984135963830785249 21987440 362 17032461259679878468 23558518 356 18187367696080743141 38695281 34 17976532819850466309 44062 13 18335419024378183078 460360 51 18337121072398381243 5104073 3 18260815009072010072 7164475 11 18262799703993915276 7399639 24 17838602706581968616 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.54 10.26 4.09 1.71 6.72 1.41 0.13 0.28 1.29 -7.26 -0.97 -0.11 -0.51 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1131.029 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.4 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 256 56 185 102 167 232 248 125 24 192 177 237 254 157 19 88 171 34 142 188 53 240 202 49 144 181 107 217 119 113 169 147 27 247 244 198 152 46 186 245 252 239 103 105 204 54 209 146 65 51 77 114 165 35 115 20 25 7 228 203 253 28 205 61 174 67 159 33 211 6 158 231 123 99 31 208 216 109 96 242 82 235 229 222 162 200 78 118 110 221 243 250 74 199 195 197 14 141 21 3 76 173 47 63 81 154 164 43 55 26 182 180 86 194 255 134 168 163 80 219 100 79 230 48 143 251 66 172 75 190 233 59 151 183 166 73 95 160 124 139 149 145 236 170 225 68 2 101 193 241 126 249 85 9 111 121 224 179 11 4 39 189 15 223 191 246 218 138 108 136 40 220 184 41 148 226 175 133 132 83 150 238 201 120 90 57 98 52 227 13 116 94 10 38 64 44 92 104 112 42 71 122 212 137 5 156 70 50 16 207 23 187 45 22 131 37 234 8 127 176 17 87 97 89 84 12 69 153 106 206 60 32 161 62 128 18 140 117 129 214 91 36 210 215 135 93 58 155 196 29 30 72 130 178 213 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.19 10 0.17 11 0.14 12 0.04 14 0.05 15 -0.14 17 0.08 18 0.19 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 0.05 38 0.15 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.33 50 0.15 51 0.15 6 0.18 8 0.26 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 16 hydrophobe 1 2 acceptor 3 3 4 12 cation 4 6 7 9 13 hydrophobe 5 3 4 5 10 12 rings 6 14 18 19 23 24 26 rings 6 15 17 20 21 22 25 rings 27 0 0 0 0 0 0 0 1 1