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2.562 1.9676 0.9151 -1.9873 -1.4421 0.1843 0.367 -2.1098 0.9344 0.5132 -4.01 -3.141 -0.9176 -2.4063 -2.6493 1.3085 2.048 0.3079 -1.4001 1.8286 -2.815 -1.1753 0.4341 1.8039 0.2811 -1.0406 -0.6293 2.3978 2.0708 -0.9574 0.5871 3.5947 1.87 3.4298 0.5423 0.184 3.6404 -1.7787 -1.7438 -1.3412 1.5884 3.6236 2.3479 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A8914900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.9353 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18201431493566533781 10190108 129 18337960085881288388 10305334 12 16189392448613188600 11607047 403 18336271240378938744 12047536 79 18410857647258428957 12422481 6 17488749957081414795 12608794 3 17834950872084455661 131258 38 17969509190863843218 13782708 43 18113057147874833871 15219462 58 18188512210359522192 15297060 5 15768673025716360015 19315092 285 18113902637328627267 19319366 153 18194677292199658036 20587220 46 17026029473730667355 20775438 99 14562823187158572083 21703447 108 18410019814306511640 21814621 53 17894904097889305309 21927370 108 18120922929162877458 563151 74 18264210382044773563 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 858.1 15.54 7.92 3.02 29.03 0.96 0.7 -10.29 -9.05 -14.55 -5.83 0.88 -1.99 -2.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1860.381 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 468.9 Conformer RMSD 7 2010.01.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 2 34 40 20 48 32 21 36 18 6 13 22 44 25 3 27 10 45 16 24 39 14 37 17 23 41 5 49 30 19 15 43 31 28 38 33 35 26 42 29 11 46 9 12 47 7 8 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.18 10 -0.73 11 0.48 12 0.06 14 -0.33 16 0.06 18 0.3 2 -0.57 20 -0.18 21 0.57 22 0.18 23 0.57 27 0.06 3 -0.57 30 -0.15 31 -0.15 32 0.3 33 0.3 34 0.57 35 -0.15 36 0.28 37 0.28 38 0.18 39 -0.15 4 -0.56 40 0.48 41 -0.04 42 -0.15 43 -0.15 44 -0.01 5 -0.57 6 -0.28 62 0.27 69 0.15 7 -0.66 74 0.15 79 0.15 8 0.03 80 0.37 83 0.15 84 0.15 85 0.15 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 8 donor 5 19 24 25 28 29 rings 5 6 41 42 43 44 rings 5 8 14 20 26 30 rings 6 26 30 31 35 38 39 rings 6 4 9 32 33 36 37 rings 6 7 11 12 15 16 21 rings 6 7 11 14 18 20 22 rings 44 3 3 0 0 0 0 0 1 4