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2.3256 3.0155 3.2266 0.0148 1.275 3.8586 3.5322 2.9683 -2.5571 -2.8203 -3.796 0.5726 -1.0853 -0.5518 0.7698 -0.2855 -1.4471 -1.6213 1.4079 -0.0897 2.7867 0.8885 -2.8297 2.0008 -1.6963 0.7189 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 035F7C7100000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 164.5768 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 16321742342216586550 11513181 2 18411135874712206935 12422481 6 18189316018058918560 1361 2 18338519741499549367 13692114 37 17980193407454145505 14040221 310 16613934289546553926 20775438 99 17829568883209692549 4093350 32 18411422821910256761 46194498 28 18409449176271822818 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 856.23 10.91 9.2 2.33 9.7 9.67 0.18 -4.18 1.73 -8.08 -3.21 0.63 -1.13 3.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1849.536 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 464.6 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 2 48 29 68 99 103 66 104 57 106 89 90 52 98 54 96 72 24 31 47 65 112 83 78 111 5 61 46 37 17 84 27 113 107 35 9 7 70 97 92 32 73 30 62 67 95 79 10 4 105 91 59 34 18 11 94 109 58 100 81 85 40 86 33 82 64 110 26 21 93 108 45 20 50 42 71 8 19 76 53 55 49 88 63 101 6 15 41 12 38 80 102 39 28 69 74 56 60 16 44 87 13 51 75 1 25 22 43 3 77 23 36 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 0.54 32 -0.15 33 -0.15 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 30 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 3 0 0 0 0 0 1 2