17786447 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 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 4 -1 6 -1 10 1 11 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 12 12 12 12 13 13 14 17 17 18 18 19 19 15 16 21 10 10 11 11 15 21 25 16 21 26 14 20 13 15 16 22 14 17 18 19 23 20 24 20 27 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 -1.5932 -1.5948 -4.8159 0.7212 0.7176 4.2533 4.9559 -3.1889 -3.1892 0.8293 4.0283 -1.3901 0.0398 1.0867 -2.0512 -2.0519 0.3147 2.4085 1.6363 2.6832 -3.7995 -1.4907 -0.4866 3.2102 -3.6305 -3.6309 1.8126 -0.4594 -0.4635 1.7598 -3.025 -3.026 2.4714 0.3917 0.6425 0.6414 -2.4297 1.2368 -0.5543 -0.1091 -1.031 -0.133 -0.135 1.2584 -0.5853 1.7042 0.7824 1.0628 -1.6469 1.9928 -1.3212 0.9362 0.9342 2.7769 -2.3931 2.3923 0.0005 1.0978 -1.0974 0.0025 -0.0009 -1.1723 1.1725 -0.0003 0.0002 -0.0005 0.0003 -0.0013 -1.2968 1.2962 0.0014 -0.0017 0.001 -0.0007 0.0003 -0.0013 0.0025 -0.0024 -2.0392 2.0396 0.0021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010F664F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.5029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.256 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11640471 11 17917713470169307889 12236239 1 17775564213115533685 12633257 1 16805610290956186029 13544653 18 11023834993634550568 13581323 91 14707207708000722489 15219456 202 17968098590316879827 15309172 13 18335985354264884664 15775835 57 18131069337778829245 16945 1 18338798892745744611 1813 80 17411346416828877694 18186145 218 18341336664804846988 19049666 15 17606962789657333437 19784866 34 18411131446305772044 19862831 5 17418093225886291772 204376 136 18409732902027693832 20645476 183 17774713208796541293 21618674 25 18187647981641033041 23402539 116 18201715180952340532 23419403 2 16764575430470641462 23493267 7 17458056067357425288 23557571 272 16298954121822438823 23559900 14 17169283545778695626 25 1 18410007723788885172 27216 239 18042125529992291737 2748010 2 18264507198649764426 298252 57 17275107249289876118 350125 39 18122068872937603033 4340502 62 18338248115352321227 474 4 18412825776480898328 53917941 68 18057873826715965976 633830 44 18413386553587082676 7364860 26 18197781003224309742 77492 1 17703784769886831271 81228 2 17470155320768555274 8272917 22 18268997488252313693 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 371.16 7.3 2.47 1.42 1.62 1.66 0 -5.69 0 1.58 0 -1.39 0.47 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 806.924 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 0.91 11 0.91 12 0.27 13 -0.14 14 0.13 15 0.57 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.13 21 0.69 23 0.15 24 0.15 25 0.37 26 0.37 27 0.15 3 -0.57 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.49 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 12 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 1 9 donor 6 13 14 17 18 19 20 rings 6 8 9 12 15 16 21 rings 21 0 0 0 0 0 0 0 1 5