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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 8 9 10 13 42 1 1 9 1 11 8 43 2 1 12 5 23 22 48 2 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 79 80 81 82 0.4403 3.8738 5.7492 -4.5572 3.1639 -2.2646 2.3438 1.2157 -0.0201 2.1942 -0.9396 4.1433 0.7967 2.2961 3.1671 1.3485 -0.5024 1.0254 0.7897 0.1638 1.4308 5.565 3.9131 -3.0309 -2.988 3.312 1.6011 -0.202 -0.0755 1.1327 -4.1327 1.3416 -0.5126 0.5075 0.1461 -3.8312 -5.4548 -4.8518 -6.4754 -6.174 -5.6489 1.7376 -0.5278 1.5948 2.7976 -1.0288 -0.4873 4.0059 0.265 1.6754 0.1559 -0.8703 -1.358 6.286 5.8116 4.2749 2.8554 4.4572 -3.435 -2.4088 -2.4299 -3.9583 -3.1492 2.8179 4.1648 3.6809 2.2632 -0.7256 -0.7253 1.6378 1.794 -1.2769 0.3084 -0.1106 6.6678 -2.8089 -5.7039 -7.5046 -7.0147 -5.2328 -6.3512 -6.1437 -1.5203 0.0398 -1.351 2.0049 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1.3613 1.744 -2.0676 -1.4504 -0.6514 3.2857 2.0925 2.9236 -2.674 -0.8221 -3.8499 3.5671 -5.0337 1.0407 -5.6194 3.2088 1.8555 0.7103 0.6792 0.3033 0.1182 0.0209 0.9157 -0.8824 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBAFDE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.7041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18272088348693066945 11456790 92 18338813238912362945 11582403 64 16479663599549347552 12128747 34 18341327906801949912 12156800 1 17624730893314589286 12758862 65 17489581230315603049 12788726 201 18339942428405548186 131258 38 18263069062915428187 14068700 675 18334300820910271100 150020 26 18188221999746574027 17921350 177 17845102946357941357 17974551 9 18266457796485644859 18336668 15 18259988149929883459 20764821 26 18196395653455543513 21860390 5 17986958650780888944 22121540 332 17558529332434475346 513532 50 17774738548444263021 5776283 40 17833566960485660752 59444896 2 17755343073637323220 5951187 136 17917164883171983009 9896288 288 17697594390910920936 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 805.34 10.56 5.85 3.55 14 2.45 4.44 -5.15 -3.58 0.45 -3.35 -3.14 2.4 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1735.794 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 443.8 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 84 74 20 17 87 62 53 40 70 27 31 89 72 60 58 21 57 56 81 39 50 30 24 7 75 29 33 32 3 12 49 35 71 18 36 10 85 4 82 8 51 63 5 77 68 83 34 42 66 65 28 59 46 79 54 14 67 45 9 19 61 11 26 47 69 6 90 38 23 22 2 64 86 88 78 80 43 41 15 44 73 16 25 76 52 48 55 37 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.28 5 -0.66 6 -0.81 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 41 3 3 0 0 0 0 0 1 1