65750 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 17 16 7 7 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 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 23 20 12 13 6 8 9 7 10 11 6 7 24 25 26 27 28 29 12 14 13 15 16 30 31 17 32 33 18 19 20 34 21 35 36 37 38 39 40 41 22 42 23 43 22 23 44 45 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 -5.0454 -1.1878 -0.4027 2.5026 0.2743 0.142 1.1506 -1.7376 0.4248 3.1519 3.2966 -2.2193 0.1573 -2.6525 1.5258 4.5346 2.6487 -3.5464 0.977 -3.9719 2.3343 -4.4183 2.0615 0.6157 -0.7085 -0.4757 1.1315 1.167 0.6413 3.2151 2.6021 3.4622 4.2787 -2.3646 1.7743 4.5283 5.2674 4.8991 2.3582 1.7787 3.3653 -3.9155 0.7779 3.1677 -5.4399 2.6859 -2.2629 2.1742 0.0248 -1.6163 -2.3187 -1.1765 -1.9991 -0.0372 1.1754 -2.6988 -1.2606 0.8969 2.2298 -1.0063 1.3369 -2.2974 -0.1414 0.8352 3.3721 -1.0599 2.4764 -0.1403 3.4935 -3.2218 -2.6078 -1.4765 -1.0602 -2.875 -1.2034 -3.6197 -2.9376 -2.1242 -0.8809 -1.7373 0.6247 -1.3172 -2.2842 -3.0247 0.6951 -0.474 0.2508 1.5493 4.1817 2.5703 -0.1661 4.3811 -0.8542 1.3892 -0.7153 0.4723 -0.3542 -1.3611 0.8608 -0.2415 -0.6733 -0.2694 1.6497 0.6968 0.2221 -0.7085 -1.5427 -0.7401 2.4384 1.1579 0.2547 -0.2507 -1.5095 0.6861 -0.6076 -0.8723 0.0351 -2.2158 -1.8015 1.5235 1.4118 0.3241 -1.1838 2.3062 1.3495 -1.4591 -2.3219 -1.2293 0.0725 -1.4745 1.796 3.0124 3.1693 1.8915 0.954 -2.1997 1.0555 -0.5783 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000100D600000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 69.1239 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.402 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18336550516032173938 11578080 2 17748821891394762533 12156800 1 16054383149471434024 12553582 1 18189335675717536715 12644460 14 18266201542063207889 12788726 201 17463972354516203248 13004483 165 17685207279763873603 13009979 54 18059306378539442755 13083527 12 18336531803175474853 133893 2 17894923952652942773 14178342 30 17916314853177784251 14251757 17 11819852721335492049 14787075 74 18113631066514872062 14955137 171 18194142753581577955 15475509 35 17241917366204391937 1813 80 18261665987562578794 18222031 100 18337664231053409951 20600515 1 17985556545764400181 21033648 29 17697868177706716201 21421861 104 18268172923499229529 21524375 3 18053394480679336701 22112679 90 18124617308925753989 23419403 2 17678150794203700117 23559900 14 18413101771549032475 25147074 1 18130516305774955643 35225 105 16889799016000538224 394222 165 18265624370945743457 621550 5 17844248424413506682 6287921 2 18272930497322089114 7471813 234 18272922839316279359 81228 2 17614839613311790229 90316 7 17975975362705938297 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 469.09 7.64 4.11 1.67 5.98 1.76 -0.55 -5.84 -0.23 -3.52 0.67 -1.08 0.21 -1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 967.24 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 270.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 18 25 33 9 32 5 29 27 8 22 17 31 26 21 34 10 2 4 30 23 24 11 35 19 6 16 20 1 28 14 13 7 12 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.27 11 0.27 12 0.1 13 0.1 14 -0.15 15 -0.15 18 -0.15 19 -0.15 2 -0.2 20 0.18 21 -0.15 22 -0.15 23 -0.15 3 -0.57 34 0.15 35 0.15 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 6 0.37 7 0.27 8 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 cation 1 4 cation 6 2 3 8 9 12 13 rings 6 8 12 14 18 20 22 rings 6 9 13 15 19 21 23 rings 23 0 0 0 0 0 0 0 1 1