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-1.2337 -0.2286 -1.8284 -0.8233 -3.2526 -1.6233 -4.1281 -2.5539 -1.9622 0.1628 1.0325 -0.0671 -1.7378 -1.6769 2.1716 2.2079 -0.4906 0.6176 -2.3307 -1.9099 2.008 2.4794 1.2484 -0.5884 0.7886 -0.4522 -1.1875 -1.1437 0.4391 -0.0341 1.6642 0.4585 0.1187 1.769 3.7031 2.0215 4.9165 0.3999 -1.6522 -0.6614 -2.0833 -3.9661 -3.912 -5.1769 -3.4835 -2.4761 -2.581 -2.715 -1.5027 -1.2049 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446D07200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 153.2183 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.13 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18188778245535192827 11093857 51 18201726136865657094 11443803 9 18268700783601679656 12522641 126 18341341010763358830 12660671 118 18261669286514051002 13692114 37 17915722366011738027 14400156 147 16771562659514095910 15082195 135 18343866619633430991 15484559 13 17968666033265808284 15840311 113 14996274856031606909 19315092 285 16916215556316383043 21716022 299 17772771381025416724 22149856 69 17918272044637647659 23559900 14 18269560429657992265 27425 322 17606126319281401732 4046055 25 17550403838452583606 4112364 45 16660924490842253821 57527295 17 17843992293543457304 9831232 110 18200025115895647039 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 865.16 17.97 5.98 4.4 70.29 4.45 0.76 -6.31 -8.62 -12.27 -4.37 -8.86 1.1 -1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1816.058 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 486.6 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 36 25 17 28 31 33 30 35 12 19 4 29 18 32 11 21 6 15 27 23 7 13 10 16 26 2 22 9 8 24 20 34 3 5 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.18 10 -0.57 11 -0.66 12 -0.48 16 0.3 17 0.3 18 0.06 2 -0.56 20 0.34 21 0.3 22 0.57 23 0.06 24 0.57 25 0.57 26 0.12 27 -0.14 28 0.28 3 -0.57 31 0.66 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.18 37 0.08 38 -0.15 39 0.08 4 -0.43 40 -0.15 41 0.66 42 -0.15 43 0.06 44 0.28 45 0.28 5 -0.57 6 -0.65 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.5 76 0.15 77 0.15 8 -0.36 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 19 29 30 hydrophobe 3 6 7 31 anion 6 11 13 14 15 16 17 rings 6 26 27 33 34 35 36 rings 6 32 37 38 39 40 42 rings 7 2 12 20 24 25 26 27 rings 45 2 2 0 0 0 0 9 1 2