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-1.1281 0.3841 -0.0924 0.0139 -0.0267 -0.1079 0.1743 0.2153 -0.0463 0.1565 0.2954 0.2674 0.2618 -0.1445 0.165 -0.038 0.4737 -0.6246 -0.5775 -1.7303 0.619 -1.6866 0.6626 -0.4901 0.4348 -1.4165 0.1986 1.8472 1.1828 -2.0253 -1.4319 1.1627 -0.4514 0.7597 -0.5257 -0.2806 0.3304 0.4567 -0.303 0.2463 -0.1131 -1.5814 -1.5209 0.2393 -2.668 1.5248 -2.5875 1.5997 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1963D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.2106 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.943 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 45 18338514123656290248 10622 236 17557400366348375119 10928967 22 17696478760202298317 10940486 97 18190469251248259604 11136131 41 17902778997493937336 11227688 84 18119836808762698728 117089 54 18339361975780693335 12120059 20 18336840740769253282 12608794 3 18197522678416665995 12633046 712 18263917924942234679 14117953 113 18197212551945732173 14279260 333 18189051989308085162 144659 178 18409735040958519430 14659021 117 18338228255006689648 14856354 85 18341615867469708078 15264996 163 18261388880942251965 15320467 1 18266740173490292783 15400415 2 17402049994803315088 15968369 26 17833803334216154213 17492 89 18339639065932482287 17686467 74 18338229376953015882 17909252 39 18122909994937651368 19301676 85 18338788005758647439 19311894 1 18410292514871641667 19319366 153 17190938771053393973 19611394 137 18271518694838943794 20775438 99 17836888504125323133 21133410 38 16107845150047529547 23559900 14 18340475708050214305 249057 3 18265330612790223949 325973 47 18411417340856915903 3737641 26 17618512416710340285 395649 100 18337111173417584294 4280585 95 18338226073052598104 4394409 98 17682924779766523669 463206 1 18409450301838604069 49967989 163 18337404742700330606 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 724.74 14.03 8.93 1.1 21.2 0.04 0.15 16.85 1.21 -6.32 -0.63 -0.67 0.42 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1585.49 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 29 30 21 27 34 7 26 19 31 17 33 4 13 23 14 25 35 24 9 15 28 11 12 10 22 16 5 32 8 18 20 6 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 1.32 10 -0.84 11 -0.73 12 0.37 13 0.37 17 0.1 18 -0.01 19 -0.15 2 -0.34 20 0.09 21 -0.15 22 -0.01 23 0.09 24 -0.15 25 0.4 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.54 31 0.44 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 1.3 4 -0.34 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 7 -0.57 8 -0.57 9 -0.36 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 12 1 10 cation 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 18 20 22 23 25 rings 6 10 12 13 14 15 16 rings 6 17 18 19 20 21 24 rings 6 22 23 26 27 28 29 rings 6 32 33 34 35 36 37 rings 38 0 0 0 0 0 0 0 1 2