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1 1 1 1 1 1 19 1 21 20 41 2 1 20 17 22 19 42 2 1 21 6 19 23 43 1 1 22 2 3 20 44 1 1 23 2 21 34 45 1 1 24 1 25 4 46 2 1 25 7 24 27 47 1 1 26 5 28 32 48 1 1 27 8 29 25 49 2 1 28 9 26 31 50 1 1 29 10 30 27 51 2 1 30 4 29 36 52 1 1 31 11 28 33 53 1 1 33 18 35 31 56 2 1 35 5 13 33 60 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 -3.3382 0.0718 1.3241 -5.0914 4.6318 -3.5427 -4.7011 -7.5713 4.2424 -7.7541 5.9504 0.1592 5.7889 -5.9034 -0.6462 9.1136 -1.0979 7.7344 -2.3972 -1.0412 -2.3145 0.0753 -1.138 -4.4236 -5.3729 3.6385 -6.6386 4.1033 -7.2616 -6.2047 5.4611 2.3416 6.4691 -0.9499 5.8932 -6.7424 -0.8942 -1.0344 8.9504 10.1101 -2.7077 -0.818 -2.2144 -0.067 -1.2798 -4.0176 -5.6252 3.4748 -6.3969 3.3725 -8.1182 -5.8366 5.3442 2.0713 2.4653 6.6647 -1.3035 -0.7336 -1.8349 6.5735 -3.6293 -6.7511 -7.7497 7.719 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0.6986 0.7526 -1.8661 0.9018 0.6887 -1.5088 1.0884 2.0809 -0.8298 1.9308 0.6442 -0.2445 1.5895 -2.1657 -1.0168 2.1246 0.2702 1.0067 2.1879 -0.2494 -0.41 -0.447 -0.5389 -0.2123 -2.9228 -1.031 2.8601 1.4772 0.808 2.0604 3.1599 0.6314 0.3454 -1.0283 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FEC2C00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 102.5178 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 152.479 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335137592356426859 10369192 42 18409725141032301269 11007060 377 18201148966787013283 11136131 41 18191303780215298691 12104220 1 17560807628228242849 14856354 85 17531247284022289107 14955137 171 18340498828533758633 15131766 46 15721955923751162292 15183329 4 15554445172102672413 15297060 5 18272367585960394802 15361156 5 17703220836708081364 15444296 121 18114185297584449451 15890870 6 18411413986845699133 19315958 150 18343024385532090374 19841028 212 17386279888746720658 20505436 4 18187074054052592026 249057 3 18343582975813916500 3383291 50 18343306989219867331 5265222 85 18338242690228078749 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 719.31 26.74 3.68 1.54 36.64 1.95 -0.49 -9.08 -3.68 -4.57 0.78 -0.58 0.14 1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1477.275 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 403.8 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 2 40 16 38 12 30 21 25 43 33 42 22 34 13 14 37 35 39 9 27 45 15 31 26 41 36 24 32 11 19 28 5 4 29 20 23 6 17 44 18 8 10 7 1 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.3 21 0.28 22 0.56 23 0.28 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 0.3 34 0.28 35 0.56 36 0.28 37 0.57 38 0.06 39 0.57 4 -0.56 40 0.06 5 -0.56 57 0.37 6 -0.68 61 0.4 64 0.37 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 75 0.4 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 30 1 1 acceptor 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 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 19 20 21 22 23 rings 6 4 24 25 27 29 30 rings 6 5 26 28 31 33 35 rings 40 15 14 1 0 0 0 0 1 4