5366020 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 70 71 72 73 74 75 76 77 78 79 80 81 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 19 19 20 21 21 21 22 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 2 3 3 5 6 4 32 7 33 34 35 36 37 38 39 40 8 41 42 9 10 11 43 44 45 46 12 47 48 13 49 50 14 15 16 51 52 53 54 17 55 56 19 57 58 20 21 59 60 20 61 25 23 62 63 23 24 27 64 26 65 66 67 68 69 28 70 71 72 73 74 29 75 30 31 76 77 78 79 80 81 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 3 1 2 4 32 3 1 8 7 10 9 43 11 2 1 13 12 15 14 51 16 2 1 19 17 61 20 18 25 1 1 22 24 27 23 64 21 2 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 70 71 72 73 74 75 76 77 78 79 80 81 4.9344 4.8102 4.0612 4.5092 6.0489 4.1185 4.0586 2.5533 1.995 1.7838 0.5355 0.0751 -1.4014 -2.2097 -1.8311 -3.6793 -4.5484 -3.8654 -4.4233 -4.0133 -2.4422 -0.634 -1.4304 0.381 -3.6132 0.1909 -0.701 -1.0972 -1.3216 -2.6404 -0.2039 2.9978 4.1173 5.5991 5.8035 6.6557 6.6886 3.792 3.2306 4.7804 4.4366 4.5386 2.658 2.2836 0.7684 1.7166 0.3881 -0.0997 0.6501 0.3239 -1.774 -1.7477 -2.8673 -1.2028 -3.9261 -3.9168 -5.5982 -4.3161 -4.527 -4.2318 -4.695 -2.1045 -2.5015 -1.3161 1.3795 0.3672 -2.5586 -3.7499 -4.2235 0.211 1.048 -1.4478 0.2688 -0.9228 -1.944 -2.5528 -3.418 -2.9729 0.7082 -0.5258 0.0557 1.4231 0.5356 0.2977 -0.705 -0.2093 1.1306 -2.134 -2.3097 -2.7704 -1.8963 -2.972 -2.158 -2.3083 -1.2314 -3.6905 -1.1562 -1.5315 0.2967 -0.5392 -0.7693 0.5019 1.9282 0.8436 2.1872 -2.1603 3.5339 2.98 3.6045 3.2468 3.3449 2.6865 0.4909 -0.3985 -0.6969 -1.1796 0.3449 -0.3871 0.3476 1.6997 1.8136 -2.8056 -2.4563 -3.0344 -2.2662 -2.2974 -0.8061 -4.042 -2.7208 -2.4592 -1.1013 -0.2793 -4.3826 -3.7291 -4.059 -1.8119 -0.14 -1.5393 -2.5556 0.0419 1.2567 0.4827 -0.4139 1.2638 0.1004 2.1726 1.3721 -2.3424 -2.2865 -2.9399 4.3644 3.7168 3.7396 3.4793 2.572 3.9906 3.9938 3.761 2.3547 2.4541 1.7495 3.3927 -0.2864 0.8322 -0.4468 -1.4672 1.1618 2.0008 -1.1456 -1.0584 0.0781 -2.2824 0.3804 1.5949 1.9107 1.8657 2.317 2.1717 0.9635 -2.4891 -0.1609 -1.4237 -3.0272 -1.9 -1.9687 -0.8073 -1.8441 -0.0949 -2.9773 0.6787 1.9575 2.6703 2.7968 -0.475 -2.4447 -1.5811 1.6055 1.8866 0.2923 2.6932 1.7039 2.5437 -1.927 -0.2133 0.9015 -3.1844 -2.3102 -2.3471 0.5704 -0.4736 2.4809 1.4261 1.5642 1.4735 2.6626 3.1345 3.0143 2.5111 1.2819 0.6599 -3.327 -2.101 0.1011 -3.5282 -3.8087 -1.1809 -1.2619 -0.0725 -1.6149 -2.9243 -1.3811 -0.8108 0.563 -2.7261 -3.0856 -3.9667 0.1124 3.5475 2.0215 2.9976 2.2435 3.2655 3.5924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051E10400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.1345 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.882 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10838868 49 17026800166350184216 11170278 61 17129865169560064401 12156800 1 17335673693214608213 12467345 10 15913047672434361474 13402501 40 18041273356988513791 13615921 28 18052294866341298407 14251757 17 17821728372691053253 14932701 244 18200582601938556554 150020 26 17759256475695686235 15721738 202 17558249176234731959 161222 619 18124867109078163708 19315092 285 17127033987432953263 20600515 1 18041851712820586593 20764821 26 18117290151075352218 21795232 40 17836079344660487776 3027735 51 18261664866354802289 35225 105 17193179082251743433 392239 28 18200861968260281862 469060 322 17632284701411890440 4742675 86 18341890771372938184 50150288 127 17630060255775395897 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 632.1 10.01 5.2 3.67 10.64 2.18 -0.39 -3.1 -0.02 -1.93 2.4 -2.97 1.19 1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1218.111 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 386.4 Conformer RMSD 7 2009.12.11 1.8 Diverse Conformer ID List 6 2012.02.08 1 73 145 104 39 171 108 31 148 92 153 187 135 11 178 44 103 203 166 69 89 125 117 190 65 60 96 62 170 56 200 55 207 47 17 110 34 211 208 93 186 50 195 101 36 231 114 221 156 33 214 75 2 202 220 132 181 45 41 194 78 85 223 189 175 128 76 149 35 196 122 134 169 185 84 206 94 176 98 15 184 8 105 228 54 74 22 193 183 113 215 14 90 3 217 177 205 127 152 138 229 160 198 23 81 219 79 58 174 32 232 64 188 28 209 129 147 126 151 180 106 159 67 97 40 102 12 16 52 99 225 63 121 131 100 86 115 173 182 227 136 144 38 124 120 210 199 192 53 222 57 167 109 143 191 218 141 224 88 27 163 46 137 204 61 154 107 179 82 123 68 51 49 87 165 112 20 91 216 157 70 95 25 150 146 140 29 155 139 226 72 161 18 133 26 59 158 164 4 212 119 42 130 71 116 162 230 142 37 83 13 168 48 9 66 118 197 5 24 172 10 111 213 80 30 43 201 21 77 19 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.3 10 0.14 11 0.14 12 0.14 13 -0.28 14 -0.29 15 0.14 16 0.14 17 0.14 18 0.14 19 -0.29 2 -0.04 20 -0.28 21 0.14 22 -0.28 23 -0.29 24 0.14 25 0.14 26 0.14 27 0.14 28 -0.29 29 -0.28 3 -0.05 30 0.14 31 0.14 32 0.1 4 0.09 43 0.15 5 0.09 51 0.15 6 0.09 61 0.15 64 0.15 7 0.14 75 0.15 8 -0.28 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 10 hydrophobe 1 15 hydrophobe 1 25 hydrophobe 1 27 hydrophobe 3 2 5 6 hydrophobe 3 29 30 31 hydrophobe 4 14 16 17 19 hydrophobe 4 18 20 21 23 hydrophobe 4 22 24 26 28 hydrophobe 4 9 11 12 13 hydrophobe 31 1 0 1 4 4 0 0 1 1