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-1.3803 -0.6835 -1.7006 0.1492 1.9247 0.8065 -2.85 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CA9B700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 143.9479 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.131 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18121495756828636820 11578080 2 17606138391838079957 12422481 6 17561087981928429077 12788726 201 18193841440456680811 13165054 411 17392791419328193477 13636023 51 17388242713642413156 13642711 20 18121185849168186219 15219462 58 18267863878769125934 15968369 153 18130777989389892448 16067690 210 18126839396704344381 161222 619 18051120686343234344 20764821 26 18048070516517888641 3493558 16 17606699164427926237 469060 322 17775288218396151063 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 803.42 8.79 5.97 4.11 1.89 10.98 2.99 -6.07 -0.7 2.04 -3.65 0.08 -2.15 2.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1676.289 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 454.4 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 6 12 18 10 15 9 2 16 5 8 7 17 14 11 3 4 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.18 10 -0.57 11 -0.48 12 -0.73 14 0.3 15 0.28 16 0.12 17 0.34 18 0.57 2 -0.56 21 0.57 22 -0.14 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.57 3 -0.43 30 0.08 31 -0.15 32 0.08 33 0.66 34 -0.15 35 -0.15 36 0.3 38 0.06 39 0.06 4 -0.57 40 0.28 41 0.28 42 0.66 5 -0.36 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.37 62 0.15 63 0.15 7 -0.36 79 0.5 8 -0.57 9 -0.65 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 acceptor 1 12 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 19 20 hydrophobe 3 9 10 42 anion 6 16 22 25 26 27 28 rings 6 24 30 31 32 34 35 rings 7 2 11 16 17 18 21 22 rings 42 2 2 0 0 0 0 0 1 4