49878499 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 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 1 1 1 2 3 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 14 14 14 15 15 16 17 17 18 18 19 20 21 21 22 22 22 23 24 25 25 26 27 27 27 28 28 29 29 30 30 31 4 19 26 16 24 8 10 13 15 16 48 18 22 24 9 14 32 11 33 34 12 35 36 12 37 38 39 40 15 41 42 43 44 45 46 47 17 20 21 19 20 23 49 23 50 27 51 52 53 25 26 28 29 55 56 57 30 54 31 58 31 59 60 2 1 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 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 4 19 26 -1 3 1 8 5 9 14 32 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 4.158 -1.7864 5.4388 4.0528 -6.0583 -2.5284 3.2844 -6.8937 -8.3773 -6.2196 -8.5893 -7.6716 -4.6366 -6.7777 -3.9311 -1.5339 -0.1636 2.2344 2.481 0.8954 0.0919 3.0094 1.4056 4.5199 4.7352 4.6384 3.4909 5.12 4.9234 5.3925 5.2953 -6.5816 -8.7462 -8.9844 -5.8715 -5.6243 -9.6349 -8.3806 -7.7599 -7.9848 -4.1511 -4.4761 -6.8847 -7.563 -5.8281 -4.006 -4.3641 -2.277 0.6475 -0.696 3.549 1.9649 1.5723 5.2085 3.317 2.9623 4.562 4.8596 5.6859 5.5116 -0.7919 1.4189 2.0105 -2.0945 -0.1353 0.2848 1.6641 -1.3316 -0.931 0.8644 0.1283 1.3156 -0.4628 -2.3827 0.5944 0.7226 0.3481 0.7996 -0.3613 1.1461 -0.8046 3.1028 -1.1537 1.2461 -0.1766 -1.1945 3.7591 -0.4734 -2.5131 -1.7901 -2.8084 -1.8028 -0.5494 -1.811 0.4624 1.76 0.4552 -0.3016 2.0286 1.8414 -0.5877 -1.409 -1.9286 -3.1409 -2.9241 1.5916 0.6417 -0.2333 2.0026 -1.4721 3.5561 3.3642 -2.0517 0.3117 4.8391 3.3575 3.5928 -3.3284 -2.0209 -3.8342 -1.7223 0.7221 0.8765 -2.4577 -0.0218 -1.1595 0.0433 0.233 0.362 1.0488 1.4358 1.1896 -0.1631 -0.8802 -0.9996 -0.2771 -0.5886 -0.4211 -1.1839 -0.1536 -1.3178 0.043 -1.6216 0.5733 0.9124 -0.0399 -1.2343 2.2264 0.3353 2.5927 1.6479 1.1756 -0.5995 0.6073 2.01 0.8425 1.4407 2.423 2.0171 0.2788 0.8142 -0.687 -1.8716 -0.7791 -0.8452 -0.5561 -2.0053 -1.9944 0.4653 -1.6533 0.8842 0.2056 -2.2111 2.9733 -1.1986 -2.1053 -1.3893 -0.3804 3.6126 1.9318 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F915E300000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.9659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.692 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.26 23.5 3 1.95 56.02 1.28 -0.16 -8.08 -10.67 -5.12 -0.06 -2.47 -0.97 -2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1285.653 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.5 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 4 151 45 104 71 124 30 40 90 18 157 128 137 91 94 84 139 121 152 153 127 173 78 68 130 95 44 156 171 52 170 70 14 163 72 176 92 131 67 28 57 140 76 41 99 166 26 77 183 36 43 119 1 134 51 111 96 168 88 161 46 143 165 39 155 162 106 150 115 33 174 66 7 69 25 129 172 98 37 120 180 116 123 31 16 9 136 60 109 55 59 75 169 8 54 27 101 21 138 63 5 48 147 133 122 126 145 34 81 117 160 24 50 181 113 159 35 144 178 53 97 2 149 177 112 47 175 23 32 65 58 182 79 15 3 87 146 12 132 38 85 74 13 93 10 105 107 110 73 56 64 82 22 135 29 61 125 89 49 20 167 184 142 100 11 19 102 164 17 118 108 86 154 141 179 148 80 6 103 42 83 158 62 114 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 0.37 10 0.27 13 0.27 15 0.3 16 0.54 17 0.09 18 0.12 19 0.06 2 -0.57 20 -0.15 21 -0.15 22 0.3 23 -0.15 24 0.54 25 0.09 26 0.06 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.5 48 0.37 49 0.15 5 -0.81 50 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 -0.48 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 17 18 19 20 21 23 rings 6 25 26 28 29 30 31 rings 6 5 8 9 10 11 12 rings 7 1 7 18 19 24 25 26 rings 31 2 0 2 0 0 0 0 1 2