69689695 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 61 62 63 64 65 66 67 68 69 8 8 8 7 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 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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 21 21 22 22 23 25 25 25 26 26 26 27 27 28 29 30 30 31 31 32 34 34 34 35 35 35 19 32 34 33 35 14 15 19 13 20 46 19 25 26 24 27 24 28 28 62 63 11 12 13 16 14 38 39 15 36 37 40 41 42 43 44 45 17 18 21 47 22 48 24 49 50 23 51 23 52 53 54 55 56 57 58 59 29 30 29 31 32 60 33 61 33 64 65 66 67 68 69 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 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 61 62 63 64 65 66 67 68 69 6.6861 -5.9382 -6.6473 5.0487 0.7861 7.3515 -2.2418 -1.8013 -3.1888 2.3157 3.4394 3.0446 1.4743 4.4927 4.0542 1.3403 0.7319 1.067 6.3796 -0.3479 -0.1499 0.1851 -0.4232 -1.5449 8.6654 7.2477 -3.3117 -2.8786 -3.6814 -4.0912 -4.802 -5.2071 -5.5631 -5.5504 -6.9414 3.598 2.3583 3.0566 3.9636 2.1069 0.7676 4.0613 5.2563 4.5433 3.5678 1.4388 0.886 1.5077 -0.6361 -0.0822 -0.6301 -0.0309 -1.1128 9.014 8.6278 9.3569 8.1365 6.3813 7.2259 -3.8273 -5.043 -4.1626 -2.5462 -4.5282 -5.6278 -6.2272 -7.8355 -7.1901 -6.1402 0.8715 -2.0868 -0.6678 -0.3276 1.4107 -0.4971 0.8314 2.6534 3.0297 0.5558 0.2901 0.9775 1.7507 -0.7221 -0.0753 -0.6203 -0.8013 -1.5022 0.0659 2.2977 -1.864 -2.565 -2.7459 1.9023 0.1255 -1.8256 0.4724 2.2668 1.1806 -0.6212 0.7961 -1.0098 -0.3005 -3.3606 0.1147 1.9086 1.2285 -0.0312 1.2377 2.6332 2.0249 -1.7226 -0.7457 0.2573 -1.0302 1.4912 -0.132 -1.3983 2.2243 3.3485 -2.0011 -3.2499 -3.5711 0.0918 1.1676 -0.4269 -2.4015 -2.38 -1.7272 -1.1883 1.3632 3.2004 3.7854 -3.6024 -3.3775 -4.115 -0.3178 1.1484 0.0525 1.6815 -1.0045 1.277 0.59 -1.8727 -0.0478 -1.7103 -0.1961 1.6662 -0.1352 -1.1833 1.1773 -0.639 -0.7102 1.632 0.0818 1.3238 -0.9639 0.7931 -2.1024 1.5203 -0.7675 0.4746 -1.2791 -0.1288 -0.6484 -0.9792 0.5127 0.1757 -1.3486 0.9323 -0.6015 0.5402 -0.4933 2.4333 0.9843 1.9911 -2.1568 -1.3784 -0.8022 0.1544 -0.6041 -1.4871 2.5535 1.8574 -2.6519 2.1612 -1.9487 -3.1582 -1.9327 2.4848 -1.5822 0.6264 -1.165 0.2004 0.5141 -0.3689 -0.2836 -1.737 -2.24 1.8223 1.8834 1.875 -0.8013 0.5984 -0.9036 2.8945 2.1697 3.1777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427615F00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 139.3597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.077 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18409732855521570820 10165383 225 15554447388654086973 10815517 723 18409724101402860679 11007060 377 17821728347433121280 12035758 1 18410846677706265720 12104220 1 18342453746779996336 12106331 60 17894349951743244697 12166972 35 16153434969230560375 13782708 43 18265044744473127070 14068700 675 18409448132943429997 14117953 113 18260539027294829847 14279260 333 17345474778772685570 14705955 166 16629979716048382665 14849402 71 18058727043756071984 14856354 85 17632568383616331956 15183329 4 18040992952055044442 15297060 5 18202847652191113339 16112460 7 18334582386282164276 17349148 13 18114186349961855589 18608769 82 18272370888542182454 20028762 73 18410289250321723047 21796203 349 17897194440186298857 25019877 29 18060140959209828518 3383291 50 18186802500075600330 392239 28 18271806847951813953 4098825 35 17703789219852712906 463206 1 18263934409659237835 469060 322 18114177510655689501 6287921 2 18269846333004954607 9896288 288 18059577936779648945 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 672.79 19.34 2.94 1.85 19.16 0.48 -0.28 5.66 -5.35 -3.46 0.5 -1.23 -0.51 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1438.194 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 9 107 44 86 177 66 73 200 112 163 29 152 40 150 146 193 195 127 194 28 202 31 106 187 53 75 185 154 84 11 128 18 109 80 68 92 97 101 186 136 48 157 173 45 56 55 176 104 113 2 171 172 81 24 32 130 165 175 145 105 20 12 69 98 60 54 76 131 37 87 122 183 110 74 1 63 88 123 138 155 117 26 190 103 148 49 126 133 184 89 64 111 162 114 58 169 99 14 137 5 70 93 7 197 147 46 6 79 160 4 196 36 125 188 141 8 192 10 167 151 78 59 199 166 35 25 65 201 15 129 61 22 156 67 72 62 19 119 168 170 179 23 91 51 95 120 77 100 115 178 118 96 161 52 85 158 174 33 164 42 153 121 191 41 47 180 140 34 30 135 90 143 132 134 16 124 38 94 181 189 142 182 102 139 21 83 198 43 108 39 116 57 144 27 159 17 71 50 149 13 82 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.57 10 0.14 13 0.27 14 0.3 15 0.3 16 -0.14 17 -0.15 18 -0.15 19 0.69 2 -0.36 20 0.41 21 -0.15 22 -0.15 23 -0.15 24 0.48 25 0.3 26 0.3 27 0.31 28 0.41 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.08 34 0.28 35 0.28 4 -0.66 46 0.36 47 0.15 48 0.15 5 -0.9 51 0.15 52 0.15 53 0.15 6 -0.66 60 0.15 61 0.15 62 0.4 63 0.4 7 -0.62 8 -0.62 9 -0.9 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 9 donor 3 7 8 24 cation 3 8 9 28 cation 6 16 17 18 21 22 23 rings 6 27 29 30 31 32 33 rings 6 4 10 11 12 14 15 rings 6 7 8 24 27 28 29 rings 35 0 0 0 0 0 0 0 1 13