15600 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 11 12 4 13 14 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 27 28 29 30 31 32 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 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 0.6609 -0.6429 1.9141 -1.8962 3.1858 -3.1992 4.4381 -4.4498 5.705 -5.7158 0.6545 0.7003 -0.6618 -0.6616 1.9262 1.8837 -1.899 -1.8564 3.1609 3.2247 -3.1721 -3.2602 4.4602 4.4154 -4.4887 -4.4052 6.5879 5.7742 5.7294 -6.5982 -5.7202 -5.8044 0.3879 -0.4161 -0.4894 0.4625 0.3618 -0.343 -0.511 0.5305 0.3295 -0.3129 1.0461 1.0379 -1.0407 -1.0985 -1.154 -1.1263 1.1243 1.1084 1.0455 0.98 -1.0374 -0.9559 -1.2094 -1.1111 1.2289 1.1299 -0.3145 0.9167 1.019 0.3299 -1.0015 -0.9008 0.0661 0.0972 0.024 0.0635 0.0071 0.0342 -0.0735 -0.0748 -0.0568 -0.087 -0.8116 0.949 0.9986 -0.7616 0.8964 -0.8682 0.9383 -0.8224 -0.8503 0.9123 -0.8149 0.9421 0.7711 -0.9905 0.7691 -0.9913 -0.1162 0.8645 -0.9067 -0.1655 -0.9379 0.832 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003CF000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -5.7919 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410575080368118122 114248 4 18411136935110147225 12815109 37 18040434390787559549 14123238 8 18410856555344822293 1420 363 18341900701105438643 14251718 22 18410573998252721803 15501527 16 18261955138152723757 17834072 33 18201437016635558476 17834076 25 18409166614578721894 187816 3 16774080674006094275 20645477 70 18269838627728325310 20719005 15 18410855455833194496 20767249 13 18410855455843770011 20767249 213 17385726915221481668 23402539 116 18408880741935256645 366044 4 18260267451495257243 42788 4 18410012134904901388 8209 1 18408603665073641597 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 205.8 13.94 0.79 0.62 0.19 0 0 -0.1 -0.68 0 0 0 0 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 357.081 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 137.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 121 113 164 20 140 190 161 38 12 122 179 195 2 86 102 37 194 193 73 117 16 178 9 182 167 123 169 22 36 183 157 4 64 34 31 146 106 85 15 69 79 128 46 13 144 138 187 112 6 70 47 21 124 189 127 49 56 26 191 23 25 151 176 27 3 172 136 88 8 5 77 19 186 145 177 173 114 188 17 71 137 51 30 180 149 96 39 44 192 119 14 66 50 159 129 174 94 29 48 141 40 131 170 181 90 57 160 163 82 62 78 32 54 155 135 93 97 74 154 156 165 55 166 61 11 105 130 118 126 10 184 116 109 83 107 7 63 45 35 72 108 87 43 101 95 18 171 111 158 76 52 81 150 24 89 153 65 168 132 139 175 60 143 98 75 84 147 42 67 91 148 58 28 152 53 100 125 33 134 120 162 185 142 99 41 59 104 68 92 80 103 133 110 115 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 0 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 2 1 10 hydrophobe 1 9 hydrophobe 10 0 0 0 0 0 0 0 1 1