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45.681 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17977683223052440227 10675989 125 18341906232818302496 10974685 15 17186734251812141500 11049842 53 18125419033470540296 12522641 126 18409725192952125999 12522641 24 18336839619650783723 12717326 69 12246522723238391997 12741549 16 17901371312855234459 12788726 201 18127986208822521814 14068700 675 18127414449991786662 14400156 413 17759793755246718805 14955137 171 18339070485219238747 15082195 135 18338218411685744797 15200665 1 17545607111712913267 20764821 26 17260726964787078582 21641784 216 17908432350780204598 22121540 332 17830471818189511107 23559900 14 18263917753733911313 24771750 20 18410296951693339783 3298306 158 18338528545918677559 3493558 16 17901961746262146229 4046055 25 17834677097909571319 469060 322 17905899071684376770 508706 21 17478340089758227116 5265222 85 17757291627417313492 59444896 2 17485403030073700025 6609424 69 17096900560802707709 6669772 16 18200305649251419233 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 751.92 10.91 7.46 2.22 20.68 3.77 -0.3 0.37 3.57 -11.07 0.07 -1.51 0.61 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1600.328 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 421.1 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 7 172 119 137 59 162 144 69 102 81 89 82 130 112 135 179 157 73 156 139 181 163 114 49 31 128 164 70 39 76 146 145 53 52 95 35 72 98 177 124 64 142 169 109 28 14 68 180 60 150 30 45 123 107 6 148 71 57 111 143 58 167 153 108 122 93 140 5 183 115 85 88 103 154 147 125 141 149 159 9 116 2 100 170 94 20 133 67 1 99 48 171 132 136 178 110 83 47 26 175 41 176 43 37 79 27 127 174 134 11 80 182 10 152 84 91 117 56 118 90 121 120 168 161 13 63 42 104 36 54 75 184 160 44 165 105 138 158 29 131 12 62 22 46 155 97 61 55 38 4 166 65 92 24 151 101 34 51 129 25 87 16 23 17 77 113 50 40 66 32 173 33 96 126 78 106 21 18 15 74 86 3 19 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.2 12 0.27 14 0.3 15 0.14 16 0.3 17 0.14 18 0.12 19 -0.29 2 -0.15 20 0.09 21 0.1 22 0.54 23 -0.15 24 -0.29 25 0.62 26 -0.15 27 0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.04 31 -0.14 32 0.28 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 5 -0.81 58 0.37 59 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 8 9 10 11 rings 6 15 17 19 24 26 27 rings 6 18 20 21 23 28 29 rings 6 33 34 35 36 37 38 rings 7 1 6 18 21 25 30 31 rings 38 1 0 1 0 0 0 0 1 2