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0.0007 -0.7115 -1.0752 -0.1689 0.6265 -0.337 -1.3914 0.1738 0.525 1.6944 -1.505 0.2022 1.0541 0.789 2.3095 0.8923 1.8569 -1.2552 0.2159 0.2233 1.9471 -1.7133 3.8631 2.7072 2.7889 3.1038 1.5109 1.7401 -0.1001 -1.6115 -1.8427 0.7097 2.0755 -2.0294 0.0895 -1.2004 1.5966 0.4954 3.143 1.3034 2.3372 -2.0953 -1.6218 -0.4563 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 047CFEFD00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 114.3392 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.064 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 17606139496161653212 11421498 54 18334585603444290434 11456790 92 18338242536516793065 12166972 35 18060409227926363715 12788726 201 18267590096432101518 13009979 54 18123466078272957930 13583140 156 18335704975032848911 13590594 115 18272097062749401489 14068700 675 17917418784248039961 14739800 52 16342568646992697601 14950920 106 18198084623801771571 19319366 153 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34 94 5 112 114 96 86 118 11 13 129 134 44 40 71 136 103 73 110 106 67 99 100 80 10 125 7 35 138 116 82 79 139 123 21 16 32 72 63 90 92 76 48 119 104 39 14 30 54 22 108 105 126 8 59 45 142 85 84 12 53 88 51 135 146 37 87 23 27 56 4 36 29 107 19 46 64 24 50 77 128 47 144 43 111 83 74 28 26 113 57 6 121 60 31 62 140 65 1 132 38 61 95 3 52 55 49 81 75 41 91 117 66 141 143 98 42 101 120 25 115 122 33 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.65 11 0.36 14 0.66 15 0.14 16 0.72 17 0.13 18 -0.02 19 -0.3 2 -0.57 21 0.05 22 0.31 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.36 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.5 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.33 7 -0.57 8 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 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 4 acceptor 1 5 donor 1 8 acceptor 3 1 2 14 anion 3 10 12 13 hydrophobe 3 6 7 17 cation 5 6 7 15 17 19 rings 6 20 22 25 28 29 32 rings 6 21 24 26 30 31 33 rings 6 8 18 20 22 23 27 rings 34 1 0 1 0 0 0 0 1 2