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1.1924 0.7739 -0.5088 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032FD22600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 54.5752 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.694 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18198603597500692111 107951 10 17676488319869404723 11112241 14 17631712959760283784 11135609 149 16764192998193430583 11524674 6 18272364257223207326 11578080 2 17413586495676422689 12166972 35 12463561894839588818 12422481 6 18192460608624037411 12596602 18 13039185888718967188 12633257 1 17629504117734687304 13004483 165 17479163615371962231 13402501 40 18338517443987282790 13583140 156 17486485186113477360 14028597 1 17702957928895656049 14866123 147 18339918319995142758 15403338 16 17243285029388517306 15664445 248 17185588019655758381 17859628 97 18408601452960080698 20721686 146 14780372425245054207 20905425 154 18260838090241679707 21344244 246 18270672074711369727 21703447 108 17409916355906142424 21781055 127 18126874636352579228 23419403 2 17540583104152005601 23559900 14 18261388992406433360 23728640 28 18337673138978735251 3004659 81 18040155098704385048 3298306 158 18335981961024417237 3383291 50 18413105065330220706 338550 245 18261397771561309342 4015057 19 18129925901510571664 4017518 198 18201719523222735198 404807 14 16835457350320997478 484985 159 18261940959843415142 513202 73 18117003384631082363 5265222 85 18335430109947341284 532947 4 18198346156374784430 5364581 5 18053083306669016912 559249 180 18260543407765922952 59755656 215 18115303372398469373 6138700 20 18337390443972674316 6437827 68 18335422361588591676 7226269 152 18131348596695119376 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 512.24 12.57 3.79 1.4 26 3.42 -0.25 -2.08 -1.17 -1.89 0.94 -0.94 0.57 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1064.165 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 293.1 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 48 149 53 28 135 151 49 16 85 119 123 109 41 158 112 37 77 40 70 4 103 64 129 108 105 143 138 156 100 62 124 115 142 122 56 136 89 118 75 128 113 117 84 146 45 139 145 147 14 43 60 33 127 90 29 82 137 13 78 57 140 110 81 5 126 120 121 87 55 36 144 54 157 73 47 114 106 133 96 12 160 80 141 153 134 104 30 93 42 155 8 10 65 125 51 150 66 3 61 99 31 44 102 22 94 116 25 74 107 76 83 46 131 92 19 130 159 52 79 58 101 154 24 71 148 59 9 38 132 88 39 63 95 15 98 7 50 97 91 68 72 67 152 27 18 111 69 86 20 2 34 26 32 6 17 23 11 21 35 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 1.45 11 0.3 15 0.27 16 -0.15 17 0.41 18 -0.14 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 3 -0.65 38 0.15 4 -0.85 41 0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 -0.9 7 0.36 8 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 14 25 26 hydrophobe 5 4 7 8 9 10 rings 6 13 18 19 20 21 22 rings 6 5 11 12 16 23 24 rings 26 0 0 0 0 0 0 0 1 1