4839485 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 16 8 8 8 8 8 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 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 21 21 23 23 24 24 24 25 25 26 27 28 30 30 31 31 32 33 33 34 34 35 2 3 7 18 20 22 29 12 13 20 22 24 16 22 47 26 27 53 28 29 55 14 36 37 15 38 39 15 40 41 42 43 17 20 44 19 45 46 23 25 21 27 26 31 28 48 29 49 50 30 51 33 52 32 32 56 34 54 57 35 58 35 59 60 2 2 1 1 2 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 2 1 2 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 16 9 17 20 44 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 4.0516 2.9381 5.4128 -2.4544 -3.515 -0.3968 3.9737 -2.6593 -4.5306 -0.9705 0.8868 4.9404 2.6331 4.0974 2.937 -4.3099 -4.125 3.7535 -2.9968 -3.0284 -3.0841 -3.5514 2.4483 -1.4881 4.8211 -1.7992 -1.6851 2.2108 -0.2867 4.5836 -4.1361 3.2784 -1.5127 -3.8644 -2.5721 5.5355 5.6384 2.0145 2.1253 4.6574 3.7302 2.0767 3.2519 -5.1312 -3.9342 -5.0527 -5.3333 1.657 -1.3032 -1.6668 5.8484 -1.1938 0.0148 -5.1503 0.8067 5.4151 3.1074 -0.5066 -4.672 -2.3834 -1.141 -1.6182 -1.2554 2.4278 1.7799 0.9781 -1.8769 2.3152 1.1102 -1.7195 2.8517 -1.4308 -2.0283 -1.1965 -2.1559 1.2478 -0.0902 0.5276 -0.8904 2.0691 -1.8221 1.7441 1.0191 3.0743 1.3693 -2.3277 -0.8493 2.3524 2.1575 2.7026 -2.2852 3.1942 -3.2771 -3.2347 -3.7217 -0.5571 -2.2595 -1.1463 -2.9166 -1.3737 -0.1632 -1.9042 -3.1788 1.8296 0.0658 -0.6724 0.6372 0.3304 3.8406 3.5528 1.0173 -0.284 -1.9073 -1.9196 3.8359 3.359 4.2354 -3.6558 -3.5959 -4.4587 -1.1666 -1.9749 -1.6713 2.203 -2.2309 -0.9724 0.3622 -0.1212 -0.2411 0.9122 -0.3716 1.4078 0.9918 2.6543 2.4761 1.1761 1.8613 -0.7483 1.2777 1.183 0.2057 -1.0078 -0.7264 -0.5119 -0.4363 -0.0035 1.6909 -0.3926 -0.6535 -0.1025 -0.6093 -0.0807 -0.991 -1.6011 -1.7871 1.1537 1.5765 0.8232 0.607 3.5767 2.6696 3.1024 2.7147 1.6042 2.9309 1.7942 -0.6444 -0.9813 0.248 -1.4803 -0.4612 2.4705 1.0099 -0.4772 -0.1256 0.1369 0.1803 -1.1367 -2.2323 -2.5635 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049D83D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.3309 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.159 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18334868181736914188 11513181 2 18272381901118119310 11552529 35 18058741336895081257 12156800 1 16017964059651363458 12422481 6 18049197538049265419 12633046 712 16558765511384209438 12633257 1 18338520724994267124 12788726 201 18270675510447880947 14279260 333 17460884978196833506 15001296 14 18265895941733163587 15403338 16 17097490891488697091 19319366 153 17677631773840686578 20511986 3 18127687347190520973 20764821 26 18410006633115170726 20775530 9 17983010347886934951 21458453 9 10878315862718203959 23559900 14 18202292385575033072 24941158 1 16845286177361826952 3027735 51 18044645632397299329 460360 51 17749094591600039176 463206 1 17692816308012976431 469060 322 17168428289198960807 5081480 168 14203332233976354544 508706 21 17895197748106613820 57527573 199 13649965250673132707 57527585 103 17389679797126203939 5895379 119 18272090474770443418 6287921 2 17480022987030708227 6823239 73 18272102556792690652 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.88 11.54 4.87 2.2 6.39 0.08 0.77 -1.51 -0.05 -1.59 -1.22 0.14 -1.15 -2.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1453.311 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 367.8 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 86 129 73 61 103 150 39 164 36 85 55 128 51 20 127 146 95 58 66 142 121 141 24 2 26 77 33 102 163 23 130 65 172 177 149 136 132 100 161 170 89 155 48 67 101 14 80 70 79 74 105 15 53 119 143 45 99 110 57 91 122 50 71 82 29 176 49 111 137 134 162 46 160 157 144 75 93 32 108 94 28 152 140 76 156 168 117 16 169 116 123 175 54 148 90 114 60 12 125 147 62 43 113 34 118 153 41 159 151 10 88 96 145 3 87 78 107 92 133 124 42 174 182 131 115 4 178 106 38 138 109 97 171 7 166 8 56 21 37 30 81 173 35 104 112 52 25 180 135 59 84 17 19 120 98 64 5 126 158 44 6 139 22 13 31 63 154 27 18 47 40 165 11 72 9 167 181 179 83 69 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 1.45 10 0.03 11 -0.55 12 0.36 13 0.36 16 0.36 17 0.18 18 -0.01 19 -0.18 2 -0.65 20 0.57 22 0.69 23 -0.15 24 0.36 25 -0.15 26 -0.15 27 -0.3 28 0.12 29 0.57 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 47 0.37 48 0.15 5 -0.57 51 0.15 52 0.15 53 0.27 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.85 8 -0.42 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 10 19 21 26 27 rings 5 7 12 13 14 15 rings 5 8 9 16 20 22 rings 6 18 23 25 28 30 32 rings 6 21 26 31 33 34 35 rings 35 1 0 1 0 0 0 0 1 4