2361 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 8 8 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 2 3 3 3 4 4 5 6 6 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 5 8 7 4 5 7 6 11 9 10 13 12 12 14 10 22 23 15 24 25 16 26 17 18 16 27 28 19 29 20 30 21 31 21 32 33 1 1 2 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 -0.9388 0.8926 1.1755 2.6082 0.4329 3.2315 0.3923 -1.6495 1.0698 2.4567 3.4816 -1.0803 4.6318 -3.1155 4.8737 5.4491 -3.9376 -3.6882 -5.3225 -5.0731 -5.8902 0.4908 2.929 3.1065 -1.6381 5.1039 5.5025 6.5292 -3.5333 -3.0758 -5.9589 -5.5157 -6.9685 0.9464 -2.6704 -0.2923 -0.2464 0.8934 1.0287 -1.557 -0.2308 2.1263 2.1909 -1.3627 -1.4388 1.1471 -0.0551 -1.2286 0.0265 -1.0519 1.1088 -0.8859 1.2747 0.2772 3.0431 3.1685 -2.3764 -2.3633 2.1249 -2.111 0.1356 -1.9627 1.8985 -1.6599 2.1796 0.4069 -0.0828 0.1864 0.0178 0.0175 -0.0782 -0.0866 0.1134 0.0267 -0.1787 -0.1832 0.1135 0.1158 -0.094 0.0136 0.1054 0.0012 -0.5186 0.5333 -0.5314 0.5207 -0.0117 -0.2538 -0.2629 0.1995 0.2125 -0.1742 0.1812 -0.0055 -0.9524 0.9617 -0.9502 0.9267 -0.0223 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000093900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.0314 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.498 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17832987148791465210 10595046 47 18343018930232131309 10688039 33 17749389226378151132 10906281 52 18337690675794129750 10967382 1 18409448081698863890 11471102 20 18408602569424451428 11578080 2 16986017179847423178 12011746 2 18410300216058239294 12107183 9 17621324537466780489 12166972 35 18201439207269775185 12236239 1 18059856168770935165 12403259 415 18260256456394881821 12788726 201 18059873752499687360 12838862 33 18337091446436919616 13140716 1 18336266850515997938 13167823 11 18342454872298629399 13533116 47 17917713470617804658 13862211 1 18408600332137179194 14251764 18 18409163325419704880 14341114 176 18409173216407608155 14528608 73 18412262848007575295 14790565 3 18410016528593576980 15099037 51 18409167722896633638 15196674 1 18410856576824940009 15788980 27 18334860519652369201 15848702 151 18201160957612790255 1601671 61 18411698751281892680 17349148 13 18202004338939436105 17834072 33 18343863333624136253 18681886 176 18272926163140781946 19784866 9 18411982429698178283 200 152 18201718466385699753 20028762 73 18272927224088193582 20612939 158 18333452074995249701 20645477 70 18411138013542876414 21033648 144 18189324835288380997 21033648 29 17240747511185802285 21267235 1 18411426102405154407 21279426 13 18192428576214403556 21421861 104 17826230696570862170 21641784 216 17677629583138529524 21709351 56 18410285917964625989 23402539 116 18201997733411785717 23557571 272 14405197144238987939 23558518 356 17682116926145683722 23559900 14 18270958071866552096 3004659 81 18333734607356393036 335352 9 18409449185220700694 34797466 226 16415201221061101272 34934 24 18338513162179032696 350125 39 18409730642706734253 351380 180 18411136956595539689 3545911 37 18410856560504900897 3680242 22 18262234418010620098 38695281 34 18273495658983740807 4073 2 18041565844145430995 4214541 1 18412544310626950077 474 4 18334577979539619385 495365 180 17489298746374492408 5104073 3 18411138064934525289 59755656 215 18261388910864390533 6138700 20 18337675213812189462 67856867 119 18272085067016597657 9971528 1 18335417993417512900 9981440 41 17330827436163865816 9999458 23 17749108919964230254 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.43 12.64 2.13 0.67 7.09 0.06 0 -0.55 -0.12 -1.03 0.02 0.22 -0.01 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 953.373 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.16 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.09 30 0.15 31 0.15 32 0.15 33 0.15 5 0.08 7 0.47 8 0.05 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 6 1 3 5 7 8 12 rings 6 14 17 18 19 20 21 rings 6 3 4 5 6 9 10 rings 6 4 6 11 13 15 16 rings 21 0 0 0 0 0 0 0 1 1