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37 2 1 14 1 19 9 38 2 1 15 9 22 21 39 2 1 16 2 13 10 40 2 1 17 3 12 19 41 1 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 -0.5591 0.2295 -4.279 -2.8967 6.1005 5.9528 -5.4072 -0.9479 -0.1893 -0.6671 0.2034 -2.0306 1.1824 -1.211 1.0366 0.5386 -3.0616 -1.7548 -2.554 2.4789 0.8205 2.3974 -2.6685 -0.5826 3.7246 3.575 -1.8166 1.3892 4.8906 4.8162 -5.2377 -3.4873 -6.0764 6.0912 -0.8044 0.7139 1.3639 -1.392 0.9481 1.2183 -3.3035 -1.2689 -2.7222 -3.2165 -2.5194 1.016 1.4431 -3.6224 -2.0387 0.0624 -0.024 3.7184 3.5263 -2.3103 -2.5431 -1.528 1.6617 1.1425 2.2339 -3.6408 -4.4568 -2.8226 -6.5798 -5.448 -6.8351 6.7175 7.1357 5.6317 5.6336 -3.1273 2.7758 -0.0537 1.8059 0.5436 -1.7239 -1.7824 0.1161 -0.8451 0.4872 -0.3382 0.8616 0.7949 -1.9525 -1.5667 1.411 -0.3224 1.1648 -1.6779 0.1288 -3.0093 -1.0238 2.1062 0.4714 0.652 -1.6359 0.7124 3.5464 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ncbi.nlm.nih.gov 2012.11.26 62.565 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18339376201455539854 10290309 65 18411413986920188902 10863032 1 18118959200846432407 1100329 8 18268148849563969694 11112241 14 16269933822825952266 11578080 2 18120940508247144349 11582403 64 17460574949316591476 12035758 1 18338234967829563722 12107698 1 17749100132213612717 12166972 35 18202007658864825169 12236239 1 17275390910267978275 12293681 4 17458635540202625499 12403259 415 18411698755914463950 12608794 3 18191331380043420865 12788726 201 17240205421846267537 13140716 1 18120378911018737743 13533116 47 17632582643620261122 13782708 43 18409732816123963494 14713325 29 18263364694621096573 14787075 74 17704071819546664555 14856354 85 16558753459753242127 15840311 113 17559695979080819601 16945 1 17896300562975560795 17349148 13 17775003449743785646 21033648 29 18340750598963295008 21033650 10 17242468113586012428 22182313 1 18410844447874369188 22393880 68 18264206903031684062 23419403 2 17845635045371182865 23559900 14 17845648287430460112 3380486 145 18119270379943874513 350125 39 18339081600294017693 392239 28 17489321775467355859 4258327 124 18118697745334904212 469060 322 18336563628656441025 5104073 3 18337952264592563298 58260988 393 17313103017393515341 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 653.64 11.09 3.11 2.39 6.36 0.67 1.94 -1.84 -0.01 -0.3 -1.58 -2.48 1.6 2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1440.777 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.56 11 0.27 13 0.14 14 0.28 15 0.14 16 0.28 17 0.28 18 0.27 2 -0.56 20 -0.14 21 0.28 22 -0.14 23 0.28 24 0.27 25 -0.15 26 -0.15 28 0.28 29 0.08 3 -0.43 30 0.08 31 0.66 32 0.28 33 0.06 34 0.28 4 -0.56 5 -0.36 52 0.15 53 0.15 6 -0.53 66 0.45 7 -0.57 8 -0.81 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 cation 5 1 9 14 15 21 rings 6 20 22 25 26 29 30 rings 6 9 10 12 14 17 19 rings 8 8 9 10 11 12 13 16 18 rings 8 9 10 11 13 15 16 20 22 rings 34 9 8 1 0 0 0 0 1 9