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0.0131 -0.6157 0.5929 0.0088 0.026 0.0137 0.0218 0.0284 0.004 0.0234 -1.0445 1.0431 -1.0539 1.0337 -0.0148 0.041 -0.0266 0.6226 -0.7098 0.9557 1.6697 0.4034 0.6077 -1.0082 -1.6487 -0.4781 -0.1624 -1.3526 0.2915 -1.1307 1.0688 -1.1151 1.109 -0.0366 0.0612 0.0261 0.0426 -1.8649 1.8765 -1.8819 1.8629 0.0489 0.1028 0.5322 1.674 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7BB0900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.2308 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.939 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10050765 1 18410855417443018963 10411042 1 17618223253294972082 10673678 19 18410569574589524241 10675989 125 18409168809666460208 10816530 23 18412542089960696947 10937287 8 18338798888841329854 11059845 2 17904795222999741808 11135609 127 18410017650038918805 11374522 174 18200298914706543076 11386260 185 18190745425738805413 11505856 67 17902239909750870287 11828042 163 18336538353776945260 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Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 663.06 18.4 8.55 0.82 40.54 2.78 -0.01 -25.88 -1.61 -13.26 0.16 -0.38 -0.39 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1459.416 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2010.09.21 1 2 4 5 6 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 47 1 -0.57 10 0.27 11 0.27 12 0.1 13 0.27 14 -0.15 15 -0.15 16 0.03 17 -0.03 18 -0.15 19 -0.15 2 -0.57 20 -0.18 21 0.14 22 -0.2 23 -0.15 24 0.15 25 0.05 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 0.09 32 0.57 33 0.42 34 0.06 4 -0.81 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.06 6 -0.57 7 -0.54 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 7 donor 3 5 6 21 cation 5 5 6 21 22 26 rings 6 12 14 15 16 18 19 rings 6 25 27 28 29 30 31 rings 6 3 4 8 9 10 11 rings 6 5 17 20 21 23 24 rings 34 0 0 0 0 0 0 0 1 4