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1.2652 -0.3551 0.5474 -0.8622 -0.8533 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000002C600000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.1019 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.502 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18334863866075763916 10411042 1 18122624947266263366 10816530 23 18049162460270643603 1100329 8 18268422624629286368 114674 6 18186522072907450922 12107183 9 17982179916239932593 12788726 201 17183329631093507898 13140716 1 18195521726320902988 13383665 225 17677065537609842661 13533116 47 18409172086857816939 13540713 4 18042671819825731173 1361 2 18410854390702781115 13782708 43 17895192148271372983 13785724 45 17912094849856288911 138480 1 18267016172958187902 13955234 65 18410855477344967544 14400156 188 18263934249860511050 14400156 413 18410844461630696373 14565420 104 18271519926808827016 14790565 3 17834396000641569126 15475509 35 17023449855873298178 15927050 60 18197495332835119742 17492 89 18339358539901087321 19319366 153 18201153377069274557 19427546 62 18266459999814150708 1979834 28 18261114114087526245 20157964 124 18412265060495890385 20505436 4 17845370115014795788 20511986 3 17774711061149628973 21049683 271 18263089838547406366 21130935 74 18409454679169960467 21197605 99 18265337381606344107 21344244 78 18130496431995926736 21716022 299 14402974992838300868 21814621 53 18114471076877857889 21859007 373 17531792568902095749 23559900 14 18408886230792996275 23845131 108 18194116550165362290 244849 19 17969202474622238735 255183 451 18128545860104547062 283562 15 15956668907130363964 3178227 256 18409446999583227488 3421961 26 18337671914997464926 4073 2 18263367052695292315 4144715 1 18261680273236222041 4403749 210 17904762537554735528 5104073 3 18340493253687697625 5309563 4 18122342381035517702 5385378 56 18412261757471029992 6679774 75 18041830823381944282 86090 222 17531541888451014107 8988823 20 18411422795697106967 9777508 108 17692245661936590008 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.07 16.26 5.89 1.04 48.4 1.07 0.01 2.23 5.26 -13.11 -0.2 0.68 -0.02 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1197.876 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 7 104 14 62 44 67 27 15 90 74 83 99 97 4 91 98 46 34 42 28 59 22 40 85 16 52 95 76 102 6 86 29 47 89 11 50 21 45 55 77 37 32 60 84 100 72 3 71 33 31 96 10 49 82 9 19 75 79 20 81 2 13 92 66 53 36 43 65 61 64 80 63 1 8 25 54 87 18 58 23 17 94 56 88 57 68 12 41 39 73 101 35 5 69 93 48 38 103 78 26 51 24 30 70 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 1.51 10 -0.7 11 -0.52 12 -0.63 13 -0.66 14 -0.49 15 0.28 16 0.28 17 0.37 18 0.28 19 0.1 2 -0.68 20 0.5 21 0.18 22 0.28 23 -0.15 24 0.45 25 -0.14 26 -0.15 27 -0.14 28 0.63 29 0.14 3 -0.68 30 0.14 31 0.84 39 0.15 4 -0.68 40 0.4 41 0.15 42 0.4 43 0.4 5 -0.55 50 0.37 51 0.5 52 0.5 6 -0.57 7 -0.57 8 -0.77 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 10 acceptor 1 12 acceptor 1 13 donor 1 14 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 11 12 19 20 21 24 rings 6 13 14 20 24 28 31 rings 6 19 21 23 25 26 27 rings 31 3 0 3 0 0 0 0 1 3