8321746 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 17 8 8 7 7 7 7 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 4 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 21 14 15 8 10 13 26 14 16 17 18 19 20 15 46 47 9 27 28 11 15 29 12 30 31 12 32 33 34 35 14 36 37 18 38 39 19 40 41 42 43 44 45 21 22 23 24 48 25 49 25 50 51 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 2 2 1 1 1 1 2 1 1 9 8 11 15 29 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 -5.2469 1.7521 4.8303 3.2684 -0.2152 -2.7857 5.6942 3.0203 4.3444 4.1478 5.3245 5.4883 1.9791 1.1695 4.9637 -1.0789 -0.9428 -2.0751 -1.9409 -4.0282 -5.2499 -4.105 -6.4733 -5.3284 -6.5125 3.769 2.4824 2.3926 4.1194 4.2806 3.6249 6.3067 4.9545 6.1112 6.0225 2.2236 1.4936 -1.6081 -0.4898 -0.3017 -1.4867 -1.5492 -2.779 -2.5581 -1.4017 5.8003 6.1628 -3.1947 -7.4051 -5.3591 -7.4649 -1.9759 -1.3758 -0.2783 -0.6179 -1.4172 -0.2626 1.8138 0.7855 1.4751 -0.6363 1.4153 -0.0004 -1.3576 -1.385 0.9026 -1.4427 -1.4494 -0.2859 -0.2945 0.3803 -0.292 1.7595 0.3761 2.4275 1.7358 -1.1309 1.3213 0.7578 2.5315 -1.6824 -0.0944 1.8053 2.0635 0.0284 -0.6216 -2.3808 -0.8171 -2.4033 -1.3975 -1.4539 -2.403 0.6675 -0.3984 -0.4209 0.6564 2.7815 1.5411 2.3223 -0.1482 3.4865 2.2562 -0.5733 -1.3586 -1.6155 0.7681 -0.1267 0.0206 -2.0291 0.2606 -0.0589 1.9941 1.1137 1.6616 1.0005 -0.2713 -1.3037 -1.3042 1.1432 -1.2682 1.2226 0.0659 -0.1877 0.376 -0.1339 0.4295 0.1746 0.0294 1.0518 -0.6326 -0.2595 2.2891 2.7899 0.8214 1.9185 2.563 0.9324 1.3006 1.8119 -1.2978 -2.2255 2.0226 1.1611 -1.4038 -2.1017 2.1203 1.3154 -1.7416 -2.8867 0.5738 -0.3299 0.6685 0.2161 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007EFAD200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.6779 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334863805967034801 10378564 45 17561089055849328606 10498660 4 17704353286128275250 10591671 39 18201723985387091591 10670039 82 17845947229628271976 10692045 39 17895750691060900114 12596602 18 16805046224633047553 12633257 1 17022902388796897408 13533116 47 16371002967164952698 13673619 4 15575546935361167266 14251764 30 13254504401789941349 14341114 176 15719390638216125588 14341114 328 18260266335125078101 14347332 77 11743845737713586811 14528608 73 18343301470271067053 15183329 4 13110963136770844957 15238133 3 18408318891789122064 15348495 7 15647060373462847177 15961568 22 18409735028116387165 17980427 23 17894918455706863951 1813 80 9655571907276250914 19377110 9 18040723580301195395 19784866 140 14620799288577045795 1979834 28 14996286877138023546 20567600 234 17385444336538344113 20567600 247 11383831550066530941 21637258 2 9439399099824523849 22061861 79 15267345119347278509 22122407 14 18187655746626042816 221357 26 15267346219127782674 23081809 10 18113614607930902027 23559900 14 17772470084622498311 23569914 152 14759870810811324429 23569943 247 12750974191195501085 2838139 119 18342727503700554073 3472631 163 18059849623452104032 34797466 226 17203325649977125913 394071 54 16443069421852151302 397830 11 14852182765925631721 4325135 7 18341043091121606095 465052 167 11891338608018533931 5104073 3 16805325539124696272 5718773 13 12324828829415226009 57724786 102 17967816063732681756 59682541 52 15338843027781133500 960060 61 12463563006645131666 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 484.7 17.75 2.15 1.63 4.23 0.46 0.18 9.46 0.34 1.67 0.15 -3 -0.08 -1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 999.814 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 48 17 162 63 119 184 75 225 124 123 33 136 140 111 96 8 156 110 131 68 187 88 202 186 16 40 94 127 28 113 172 3 189 205 235 212 14 234 62 23 11 66 151 206 10 20 163 13 4 114 102 50 228 72 129 126 42 56 226 132 210 164 219 35 179 45 165 145 64 214 177 233 183 91 93 143 198 30 192 170 161 147 230 117 79 116 176 153 171 182 95 104 224 41 76 146 142 81 173 6 106 188 191 148 118 213 69 74 181 100 108 139 120 109 232 29 7 36 18 5 194 231 180 77 19 84 85 137 154 15 190 112 196 209 134 37 204 121 70 220 82 32 67 125 221 141 46 218 208 38 97 223 87 105 98 229 115 166 222 152 211 158 122 169 199 135 60 103 73 52 51 130 92 197 149 83 44 39 133 185 167 22 12 155 193 207 128 53 144 150 58 101 57 107 21 195 175 215 65 200 217 89 168 26 31 47 25 71 236 157 49 159 178 174 61 80 160 99 55 9 34 78 201 203 59 43 54 86 138 216 90 2 27 227 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.5 13 0.56 14 0.57 15 0.57 16 0.3 17 0.3 18 0.37 19 0.37 2 -0.57 20 0.1 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.45 3 -0.57 4 -0.96 46 0.37 47 0.37 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 6 -0.84 7 -0.8 8 0.5 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 cation 1 7 donor 6 20 21 22 23 24 25 rings 6 4 8 9 10 11 12 rings 6 5 6 16 17 18 19 rings 25 1 1 0 0 0 0 0 1 2