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1.0642 -0.4043 -1.6492 -1.6009 -1.5085 -0.4773 -1.7082 -0.6823 -0.7509 0.9808 -1.6198 -0.398 -0.654 0.1218 -1.4812 0.9003 -2.9761 -2.0592 0.7916 1.851 0.8814 -0.9666 1.9565 2.8254 -1.383 1.2296 -1.1693 2.9132 4.1925 2.5429 -2.5348 -2.4316 -0.9331 -1.7049 0.0032 -1.4529 1.8019 1.2129 -0.8083 -2.5532 -0.3026 -1.1963 0.4283 -2.4449 -1.2616 -1.2925 -2.895 -2.631 1.729 2.7667 0.1077 0.9817 1.8562 -1.2422 -1.845 -0.6857 2.8138 2.2282 1.7465 3.6258 2.8756 2.9811 -2.3166 -1.6347 -0.8984 1.9195 1.7682 0.849 -0.6906 -0.8824 -2.2458 2.0227 3.6361 3.3964 4.0939 4.3393 5.0862 2.0381 3.585 2.4644 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BB36D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 304.3156 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.56 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18337112379643271156 11115154 58 17540529545631502923 11578080 2 17841473394007873822 12156800 1 18119560800984080411 12422481 6 17313932031759449842 12788726 201 17916309338229111336 14068700 675 17903615716588231615 14787075 74 18343016670916134909 20600515 1 18340219547520861213 20691752 17 18200582623345191513 21033648 29 18264759987450773884 23419403 2 17840314650470326705 23559900 14 17610627406415713805 35225 105 18196342958238024955 469060 322 16009585922760889318 563151 248 18041011656146865482 57527452 28 17967530129968053122 57527585 103 17341858523293493398 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 816.16 8.02 4.27 3.67 2.99 4.81 -1.15 -2.35 0.34 -3.51 -0.64 1.31 -0.18 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1701.729 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 471.4 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 34 1 0.54 10 -0.57 12 0.28 15 0.06 16 0.06 18 0.28 19 0.14 2 0.54 21 0.14 22 0.28 23 0.28 25 -0.28 26 0.66 28 0.66 29 -0.3 3 0.54 30 -0.08 31 -0.08 32 -0.08 33 0.28 34 -0.08 35 -0.08 36 -0.08 37 -0.08 38 -0.08 39 -0.08 4 -0.43 5 -0.58 58 0.15 59 0.15 6 -0.58 7 -0.58 8 -0.57 9 -0.43 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 10 acceptor 1 8 acceptor 5 11 12 13 14 15 rings 8 11 13 17 19 20 21 24 25 rings 8 4 12 14 16 18 22 23 26 rings 39 10 6 4 0 0 0 0 1 1