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0.0711 0.0319 0.1301 -0.1766 0.1495 -0.0633 -0.3241 0.8855 0.1658 0.1854 1.1557 -0.8386 -1.2852 0.8427 1.1737 -0.8207 0.2034 -1.3745 0.7534 -0.3552 -0.5879 -1.0496 -0.1263 -0.6197 0.6845 -0.3021 1.0021 0.5088 -0.0359 -0.1128 -1.2607 -0.3424 0.9793 1.8088 0.2156 1.9415 -1.6324 -2.0907 1.7213 1.1637 1.9929 -1.6027 -2.2407 1.574 -1.6174 -0.5014 -0.7322 -2.1095 -0.9471 0.0804 -1.2712 1.0717 -0.6901 1.6334 0.7551 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7AE6600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.9629 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.942 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10816530 23 18052256494581503425 10842077 115 15831990824773487301 10951579 204 18339060629034036732 10985338 8 18334867155894573066 11059845 2 17835835210124324282 11408170 253 18268983190623547692 11476731 118 18193000318536247824 11477941 20 18117567227758366199 11621639 148 18339627972860327451 11761917 142 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18413389843305541660 508180 173 17108746987202227763 5951187 136 17105656251499630271 6036956 94 18340209716789386317 6176135 31 17762626491641204393 6201320 215 18337398154451918344 636783 98 17839717311495138788 6475588 51 18268432326824323460 6673363 416 17907851804989356534 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 704.22 19.55 10.36 1.03 53.65 9.7 -0.03 18.18 -3.84 -12.9 0.99 0.02 0.35 -1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1548.592 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 380.3 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 30 41 22 53 35 2 33 26 34 40 12 54 32 14 49 25 48 50 38 9 21 10 52 3 31 36 8 19 28 6 47 23 51 46 24 11 43 7 4 42 20 18 56 27 15 13 44 29 16 37 5 55 39 17 45 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 53 1 -0.17 10 -0.18 11 0.14 12 0.05 13 0.03 14 0.08 15 0.27 16 0.3 17 0.47 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 0.08 29 0.27 3 0.33 30 0.27 31 0.08 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.15 38 0.15 4 -0.57 43 0.06 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.73 8 -0.2 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 5 cation 1 6 acceptor 1 7 donor 3 3 4 9 cation 5 3 4 8 9 14 rings 6 12 21 22 26 27 28 rings 6 13 18 19 20 23 24 rings 6 3 6 9 10 11 17 rings 6 31 32 33 34 35 36 rings 36 0 0 0 0 0 0 0 1 2