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3.5754 2.6094 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C5998500000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 111.0386 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.824 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11456790 92 18042135413756974067 12422481 6 17986954257657157602 12788726 201 18335410296989105946 12925494 130 18270668763602436844 14028597 1 17748818644499869242 14394314 77 17547852319074065472 15131766 46 16127523973348706858 15400415 2 17758966918008217117 15968369 153 18272098205484638743 16114785 44 17987213651969831278 21049683 118 18191854635998737154 23516275 137 16627156054123650421 23845131 108 18194396685080537124 24771293 8 17915745490543174246 3552219 110 17895758538609487500 58260988 393 18335420197241878162 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 777.76 17.29 7.86 2.19 12.46 9.49 0.34 2.66 12.92 -17.46 0.11 0.05 -1.09 6.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1625.025 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 443.7 Conformer RMSD 7 2010.07.16 1.4 Diverse Conformer ID List 6 2012.02.08 2 47 89 85 16 42 90 1 79 41 63 32 71 81 70 78 57 74 72 46 37 58 80 12 24 51 21 62 67 15 50 31 48 84 8 87 77 73 68 93 45 44 17 38 65 82 60 76 19 22 54 88 4 91 3 28 33 86 61 69 13 39 43 92 52 9 20 18 75 23 66 26 59 36 29 14 83 49 40 27 94 11 30 55 35 53 5 10 25 34 56 64 6 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.38 10 -0.55 11 0.27 12 0.27 13 0.27 18 0.3 19 0.36 2 -0.57 20 0.57 21 0.5 22 0.06 23 0.12 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 0.12 31 -0.15 32 -0.15 33 0.63 34 -0.15 35 -0.15 36 0.08 37 0.28 38 0.28 4 -0.43 5 -0.57 6 -0.36 60 0.15 61 0.15 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.81 8 -0.66 9 -0.24 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 11 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 5 8 9 19 20 21 rings 6 23 25 26 27 28 29 rings 6 30 31 32 34 35 36 rings 6 7 11 12 14 15 16 rings 40 1 0 1 0 0 0 0 1 4