62378964 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 8 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 8 11 9 7 9 27 16 19 16 36 37 7 8 21 22 23 24 25 26 10 12 13 14 15 16 28 19 29 17 30 18 31 20 32 20 33 34 35 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 2.9053 -0.2482 -0.3716 -4.2112 -4.7389 1.8468 0.7739 2.3616 -0.795 -1.9806 2.8546 -2.8102 -2.265 2.9008 2.7569 -3.9028 2.8491 2.7053 -3.382 2.7514 2.6797 1.4521 1.1873 0.4147 1.5342 3.1518 -0.9133 -2.6123 -1.6417 3.0052 2.7198 2.8914 2.6291 -3.6438 2.7125 -4.3308 -5.5325 1.0753 0.4944 2.2611 -0.7591 -1.8161 3.1593 2.9798 1.8342 1.0587 0.4276 -0.289 -0.4055 0.6681 -0.8794 -1.087 -0.9694 -2.268 -2.4754 0.0563 -3.0659 3.7182 3.7588 2.4861 3.9643 1.3166 2.0308 2.7077 -0.6053 1.2842 -0.2966 -0.6322 -2.7286 -3.0967 0.2056 -4.1471 -2.3167 -2.2305 0.1587 1.7125 0.2143 -1.0621 1.0068 -0.3642 0.7017 -0.9133 0.7686 0.1337 0.0376 0.8762 -1.2059 -1.2253 1.1774 0.2372 -1.3483 1.0545 -1.7517 -0.2085 0.0789 -1.1931 1.5874 1.021 -1.4149 -1.647 -0.518 1.925 -1.8438 -2.1355 2.1636 -2.331 1.942 -2.7941 -0.3041 1.7867 0.5339 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B7D3D40000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.3842 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12363563 72 18338232644331559418 12553582 1 18266469702208855410 13083527 12 18264749001551463696 13533116 47 18270124642849035987 14251705 54 18411419475349751038 14251757 17 18040985220744217717 14848160 33 18410005529134690335 14863182 85 18339928216348261620 15502722 9 18264486359331359145 15635459 17 18261679280259636619 17138139 8 16621211419136382687 17818456 19 17702399355503866417 20291156 8 18270405975321413078 20645477 70 18337674242753655857 2255824 54 18126566957801215216 23557571 272 18052798274888854160 23728640 28 17184755684668369624 238 59 18188786074859685168 257057 1 18193269703047852464 3323516 105 18188775071142877907 5262128 65 18336834074220335002 59682541 52 18196908124984805039 6433294 58 18265053728906835651 7399639 24 17973715080817828709 81228 2 17908416961859850080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 384.91 7.96 3.56 1.5 6.74 1.26 0.19 -5.83 1.03 -3.38 -0.19 0.3 -0.32 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 808.929 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 13 104 168 154 43 138 184 204 38 99 198 53 162 114 135 113 163 177 49 21 132 167 109 193 166 24 116 197 130 25 148 7 186 139 33 75 41 35 9 199 87 196 115 183 151 146 174 179 36 57 44 69 62 189 208 160 89 210 124 66 58 164 47 27 125 140 106 61 32 202 155 95 28 10 31 195 185 172 1 71 200 56 6 14 37 194 153 158 15 77 74 118 59 108 201 55 187 110 12 122 206 78 156 134 22 90 111 86 97 65 93 17 63 142 149 105 50 181 85 18 147 127 117 20 107 190 79 16 205 144 67 60 3 23 48 188 159 192 82 165 88 40 92 141 45 76 91 80 157 131 84 73 207 209 51 96 128 29 123 2 150 102 46 180 103 72 170 112 42 119 52 203 143 126 30 68 70 137 54 169 94 173 191 178 39 81 133 161 34 175 145 83 129 136 5 176 8 19 171 11 64 121 152 26 4 120 100 98 182 101 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.09 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.41 17 -0.15 18 -0.15 19 0.16 2 -0.57 20 -0.15 27 0.37 28 0.15 29 0.15 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 4 -0.62 5 -0.9 7 0.3 8 0.28 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 3 4 5 16 cation 6 11 14 15 17 18 20 rings 6 4 10 12 13 16 19 rings 20 0 0 0 0 0 0 0 1 4