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2019.06.18 110.9216 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.147 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11227688 84 18336541621397087976 12120059 20 18410846652289896578 12633046 712 18190187960891936145 12717326 150 18198904712513709134 13383661 66 17902791096042458739 13553639 21 18124599678898465726 1361 87 17894909667464901370 13690498 29 17530693091143784976 13782708 43 18113903754426286840 14068700 675 16701164447982214031 15064986 266 18187366527754621877 15328684 2 16845300483375747762 15361156 5 18334013852554942508 15510800 12 18261105305615569106 16067689 68 16845297124896458598 18603816 31 18272368651238559849 19303781 99 17975136445058964726 19841028 212 18200863088930546350 24893992 56 16485001613883893047 25269216 80 15068630417197883834 437795 70 16734653407828268835 484985 159 17774997990877314933 5080951 261 15985102999257220841 5104073 3 16487250006865216104 563151 40 17823960261939130237 58260988 647 18195236935951024351 5937810 71 11963392951552610890 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 758.08 22.94 4.03 3.48 49.82 0.48 -0.94 20.09 2.54 1.02 0.35 -11.05 1.15 -2.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1629.178 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 417.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 32 130 84 121 141 122 173 10 70 28 86 135 174 50 149 163 92 14 20 95 172 42 152 56 47 145 4 111 133 16 93 162 161 68 148 151 159 154 97 31 15 138 13 182 59 83 66 118 169 176 91 120 48 158 144 99 90 8 67 17 44 180 46 127 103 73 30 63 58 171 88 19 177 106 18 160 77 3 64 155 37 100 125 12 153 170 21 74 60 117 179 43 168 102 61 25 165 57 40 181 128 131 9 109 123 134 23 55 101 7 69 53 167 150 51 124 5 96 129 33 6 81 75 140 136 76 27 143 98 65 107 78 62 114 2 22 11 36 49 41 164 139 112 79 157 26 34 119 142 178 80 104 132 166 87 35 82 175 110 29 85 54 105 156 137 116 45 126 52 94 24 108 113 115 38 89 146 147 39 71 72 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.57 10 -0.71 11 -0.42 12 -0.23 13 0.3 19 0.57 2 -0.57 20 0.36 22 0.44 23 0.57 24 -0.14 25 0.32 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 0.56 32 0.46 33 0.05 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 0.08 39 0.28 4 -0.36 40 0.28 5 -0.36 52 0.37 6 -0.36 61 0.15 62 0.15 63 0.15 66 0.15 67 0.15 68 0.15 7 -0.73 8 -0.66 9 0.58 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.8 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 acceptor 1 6 acceptor 1 7 donor 3 10 12 32 cation 5 3 4 28 29 31 rings 5 9 10 11 12 32 rings 6 13 14 15 16 17 18 rings 6 24 26 27 28 29 30 rings 6 33 34 35 36 37 38 rings 40 1 1 0 0 0 0 0 1 2