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1 1 1 1 1 1 1 1 1 21 2 22 24 41 1 1 22 3 25 21 42 2 1 23 2 3 4 26 1 1 24 5 21 6 43 2 1 25 7 28 22 44 2 1 26 8 23 29 45 1 1 27 5 32 30 46 2 1 28 6 25 38 47 1 1 29 10 33 26 48 2 1 30 9 35 27 49 2 1 31 4 33 37 50 1 1 32 11 27 34 51 1 1 33 12 31 29 52 2 1 34 18 36 32 53 2 1 35 19 30 36 54 1 1 37 20 31 39 57 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 -2.3251 1.5846 2.9641 3.0964 -1.1896 -0.618 2.0575 3.7631 -2.5665 5.1974 -2.9566 5.4589 0.1305 1.8675 -1.4416 -1.2582 -3.5694 -5.1658 -4.7358 2.0769 0.7567 1.6057 2.8941 -0.6357 1.3886 4.0039 -2.6122 -0.1014 4.0737 -2.9575 3.0619 -3.185 4.1894 -4.6884 -4.463 -4.994 3.1596 -0.3658 3.0992 -6.6 0.6548 1.4001 -1.2277 1.8292 4.9741 -3.0008 -0.6332 3.1816 -2.3904 2.0949 -2.635 4.1728 -5.1985 -5.0045 -6.0748 -4.5441 4.1003 0.1063 -1.4421 1.654 -4.7042 3.8083 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-2.6252 -1.3141 -2.0169 0.3325 0.0726 -1.984 2.5633 -0.0288 0.8143 2.4646 2.1137 1.494 -0.8616 0.9914 1.4897 -0.9955 0.3259 -0.5147 0.7058 3.9083 0.7487 -2.138 -0.8818 3.4441 2.1744 -0.0211 1.2468 -0.1569 -1.9447 -2.0805 3.0596 2.7604 4.3956 -1.3634 1.8355 -2.239 -4.5797 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005351B400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.4729 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 167.974 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18123222123439124534 10319926 262 17313663737488685995 11049842 53 14906771156181425207 11582403 64 17101384309143665039 12128747 34 17096630033665271032 12202916 173 17536835980576451885 12422481 6 18041003990036618473 12633257 1 18339355370363175768 12655387 17 15864061101809394525 12788726 201 17698154398137426727 13583140 156 17895179017996933458 13965767 371 18192440885907424964 14932701 244 16699176560491189957 150020 26 18186794781950823072 15274700 34 17969794150124244939 15324884 4 17898591786906544503 15815584 197 18122895439821460678 161222 10 15913328034777640145 161222 619 18410858750416170997 17974551 9 16952225669710027408 19309040 13 17273714223871478968 19319366 153 17774729675448251907 1979834 28 18191330272073746129 20511986 3 16772934910139187289 20764821 26 18266442356184139836 22122407 14 17771068190465244537 23559900 14 17461175257312804511 244849 19 17974567988334425863 25222932 49 16085635878274675867 27425 322 17132122355125789401 469060 322 17106761251563048436 474 4 18131349691658273386 50150288 127 17127055985954742837 50677037 204 16529484726368432340 5081480 168 17630349466462901868 5252454 2 18121222240716800860 57527293 21 18042134313427103323 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 718.18 11.21 5.81 3.23 7.19 4.79 -0.32 -7.66 9.91 -4.57 -2.75 4.3 -1.32 1.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1488.576 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 411 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2010.05.05 2 3 5 7 6 4 1 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 53 1 1.51 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.77 16 -0.77 17 -0.7 18 -0.9 19 -0.99 2 -0.56 20 -0.99 21 0.28 22 0.28 23 0.84 24 0.56 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.27 35 0.27 37 0.27 38 0.28 39 0.28 4 -0.56 40 0.27 5 -0.56 6 -0.56 60 0.4 61 0.36 62 0.4 63 0.36 64 0.36 65 0.4 66 0.4 69 0.4 7 -0.68 70 0.36 71 0.36 75 0.4 76 0.4 77 0.5 78 0.5 8 -0.68 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 33 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 cation 1 18 donor 1 19 cation 1 19 donor 1 2 acceptor 1 20 cation 1 20 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 4 1 15 16 17 anion 5 2 3 21 22 23 rings 6 27 30 32 34 35 36 rings 6 4 23 26 29 31 33 rings 6 6 21 22 24 25 28 rings 40 16 15 1 0 0 0 0 1 1