3144179 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 16 16 9 8 8 8 7 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 2 2 3 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 23 23 23 4 5 7 12 8 10 22 13 23 8 9 11 24 10 25 26 27 28 13 14 15 16 17 18 29 20 30 21 31 19 32 19 33 34 22 35 22 36 37 38 39 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 8 2 7 11 24 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 0.6718 -0.9573 5.7439 0.946 0.0317 -3.1312 -0.1809 -0.6721 0.4281 -0.4966 -1.9145 2.1966 -3.0854 -1.8886 2.3442 3.2178 -4.2239 -3.0273 -4.1949 3.5483 4.4221 4.5872 -4.3652 0.1225 0.5275 1.4117 -0.0043 -1.3967 -0.9873 1.5518 3.1098 -5.1653 -3.0046 -5.0808 3.6779 5.2312 -5.1693 -4.6278 -4.2204 0.2712 1.248 -0.915 1.2425 -0.9902 1.3804 1.0309 0.1573 2.2662 2.7504 -0.6283 -0.0852 0.0212 -2.0226 -1.293 0.8492 -0.7196 -2.7633 -2.1119 -1.5746 0.5676 -0.6443 1.963 -0.5155 3.0345 2.0679 3.4687 3.2158 -2.5463 -2.0343 1.799 -0.2835 -3.8474 -2.6898 -2.5186 1.2917 1.7567 1.6688 3.0483 -1.5364 2.2871 1.1804 -2.5759 -1.8502 0.0187 -0.2677 0.8472 0.2961 1.3987 0.4998 -0.7193 0.1018 0.5786 -0.0584 -0.7542 -0.2156 0.2612 -0.1357 0.5869 -0.1091 0.5615 -0.3956 1.1748 -0.4766 0.7301 2.0599 0.9862 0.8861 -0.0307 -1.2689 -0.5313 0.3231 -0.3826 1.1079 -0.1282 0.319 -1.4174 -0.4053 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002FF9F300000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.7902 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.466 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18259424122066381939 10465860 250 18343302595473422891 10906281 52 17774455884189515841 11045977 3 18272926125029369256 11132069 177 16200149910974785284 11370993 70 18408601431353557223 11578080 2 18189036733140936852 12467345 10 18260265231054901515 12553582 1 18127719164530023347 12633257 1 18342748398515878969 12788726 201 17916027858604135633 13004483 165 18409720742891129922 13224815 77 16845304808075440284 13544653 18 18261960738177862274 13583140 156 17988630900597958514 14081887 123 18273215266248500634 14178342 30 17702128926902991371 14251751 93 17168418260645711349 14787075 74 17909277115339813468 17349148 13 18410865360170275654 17834072 14 18342460326485004637 18186145 218 13767931251388462884 19141452 34 18114179696603879119 200 152 18333730221788809802 20511986 3 18188194468752654514 20600515 1 18201169758059211001 20626108 58 17968651752224625274 20715895 44 18119808011128473981 21033648 29 16774075159268119154 21069387 34 17676497171696800378 21250096 35 18411982502549475098 21304303 282 17910667671026525473 21452121 71 18337399343266380408 23402539 116 18341605984480615485 23419403 2 18194374870762481172 23557571 272 17845394205101074205 23558518 356 17483972479514922545 23559900 14 18199756851721614558 2637199 183 9799699203249334242 3027735 51 16009856222585740946 350125 39 18409731764615708657 392239 28 18271522113237214490 5161694 15 14562818784769165850 5283173 99 18337382756139989777 59554788 191 18341894121278877477 633830 44 14851603301854222823 6442390 28 14189577481135991772 7226269 152 18271805658103695033 81228 2 17486524536487564985 9709674 26 18270970037650739334 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.17 9.08 2.69 1.63 5.09 0.29 -0.31 -3.46 0.98 -2.31 0.69 0.5 0.61 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 942.623 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 9 13 15 34 30 41 42 32 3 33 16 38 8 44 29 24 21 36 37 23 22 35 28 43 7 31 18 20 17 4 5 25 39 14 40 10 12 27 2 6 1 11 26 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 1.45 10 0.23 11 -0.14 12 -0.01 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.46 20 -0.15 21 -0.15 22 0.19 23 0.28 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.65 5 -0.65 6 -0.36 7 -0.85 8 0.73 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 7 8 9 10 rings 6 11 13 14 17 18 19 rings 6 12 15 16 20 21 22 rings 23 1 0 1 0 0 0 0 1 1