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1.5067 0.6867 0.5762 -0.4698 1.8434 1.293 -0.8711 0.499 1.49 -0.6572 0.1575 -0.1731 -0.2343 -0.5098 -2.6043 -4.1588 -3.1337 -2.7295 -4.2015 -3.0083 -2.3949 -2.369 -3.8402 1.5885 -0.5354 2.0646 1.2418 0.418 -0.8505 2.8768 1.6896 -1.9034 2.268 -1.1812 -0.0859 -0.3359 -1.1003 -0.467 0.0862 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E913500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.7176 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.054 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11387372 6 17762899858210497494 11421498 54 18264221368650042916 11578080 2 16986065352216139913 11991303 11 18118410544787298253 12128747 34 18261659455381532647 12422481 6 17417829352170623045 12553582 1 18270674406572343794 12633257 1 17974002848000346270 12788726 201 18412549824963940698 13583140 156 17835237131970725239 13631057 29 18410579513523876280 13692114 37 17839199415748268705 13726171 33 17844273824808527824 13911987 19 17755598379505263188 13965767 371 16986875876579436857 14400156 188 17975710698453810099 14866123 147 18122057607491957499 15775530 1 17486798293207175725 17974551 9 17913188885663895914 1813 80 17914355690549511357 18681886 176 15981469301868242433 19301679 30 18340498806843450115 19319366 153 17904764728251683764 20721686 124 17253145329771506125 20739085 24 17556595549321886981 20775530 9 18040988536322456986 21304304 249 18052260592201881793 23559900 14 17170387679477051975 23598288 3 18271238322856230190 25222932 49 17908709779840298095 345986 75 18409439306389822699 376196 1 16694966178366253992 3886686 26 17905897971951507742 392239 28 17982710151495804648 484985 159 18046896096255142226 513202 73 18130802126620604822 5309563 4 18267869573774311555 5912855 24 18339368474461253648 6086070 43 18199459034964061263 79837 15 17839186212322429609 86090 222 17534057751248936851 9981440 41 17343489021247661989 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 651.31 9.85 5.43 2.41 1.45 3.06 -2.09 -10.99 3.64 -3.11 3.42 -0.05 -0.44 -1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1429.008 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 355.2 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 20 24 9 8 11 18 23 27 26 2 25 21 17 7 29 4 28 6 31 30 14 19 22 10 3 15 16 5 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 1.2 10 0.01 14 -0.15 15 0.13 16 0.23 17 0.05 18 -0.15 19 0.23 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.11 4 0.05 44 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.57 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 5 donor 3 4 7 15 cation 3 5 6 10 cation 4 8 11 12 13 hydrophobe 5 4 7 14 15 16 rings 5 5 6 10 18 19 rings 6 14 16 20 21 23 26 rings 6 17 22 24 28 30 32 rings 6 18 19 25 27 29 31 rings 33 1 0 1 0 0 0 0 1 1