1282 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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 7 10 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 8 10 25 9 12 26 8 11 9 13 22 34 35 22 36 8 9 23 24 11 14 15 13 18 19 16 27 17 28 17 22 29 20 30 21 31 21 32 33 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 2 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 -0.9038 2.7056 -0.7511 2.9861 -6.426 -5.4713 1.1645 -0.1532 2.3217 -2.0632 -1.9439 3.749 3.9047 -3.1722 -2.9831 -4.197 -4.1063 4.5458 4.9099 5.5414 5.7219 -5.3797 1.3446 1.1762 -0.651 2.3137 -3.2116 -2.9211 -4.8857 4.4037 5.0582 6.1865 6.5042 -7.2416 -6.4394 -6.3669 0.3602 -0.2159 1.89 1.2942 -1.137 -2.1793 1.7237 1.3534 0.9393 0.2484 1.2137 -0.6791 0.2808 -0.5887 1.367 -0.4225 0.5374 -1.8204 0.108 -1.9764 -1.0305 -1.2664 2.7898 1.6039 -0.1958 -0.6659 -1.3237 2.1101 0.6877 -2.5533 0.8373 -2.8509 -1.1793 -1.7366 -0.466 -2.6683 -1.3255 -1.2663 0.2796 0.3401 1.0376 -0.8234 -1.3091 -0.7605 -0.7013 -0.6018 0.3941 -0.5066 0.4894 -0.7289 1.3272 0.2084 1.2189 -0.6022 1.4559 0.3678 1.3796 0.1267 -1.1208 -2.4001 -2.1318 -2.0837 -1.5251 2.1158 1.9586 -1.3883 2.2459 0.3329 2.1195 0.9643 1.7952 -0.7152 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000050200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.8839 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.085 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16343981433392605427 10319926 262 17417824880729963756 10378564 45 11602814684464938434 10447042 23 16950562173664125538 10498660 4 8502366741886051366 10753850 27 18040434404057524955 12363563 72 17676775284109945716 12523318 42 17704073997606617491 12555020 224 17240203253019607051 12596602 18 18060136522866807258 12633257 1 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17822844291664145586 5924683 9 17131536323928241295 59682541 52 12324230638769181640 76465 3 18260267447121012621 7970288 3 18113898230476196338 960060 61 15068622699341943478 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 422.86 15.29 2 1.38 1.79 0.31 0.14 11.16 4.98 0.19 -0.2 -0.3 -0.14 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 954.713 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 11 2 10 8 6 3 7 4 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 0.03 10 -0.15 11 0.23 12 -0.15 13 0.23 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 -0.15 22 0.41 25 0.27 26 0.27 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.4 4 -0.57 5 -0.85 6 -0.85 7 0.36 8 0.01 9 0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 donor 1 2 donor 1 5 donor 1 6 donor 3 1 3 8 cation 3 2 4 9 cation 3 5 6 22 cation 5 1 3 8 10 11 rings 5 2 4 9 12 13 rings 6 10 11 14 15 16 17 rings 6 12 13 18 19 20 21 rings 22 0 0 0 0 0 0 0 1 11