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-5.3344 -6.1445 -4.5713 -5.5 -6.7315 -6.0379 -4.3296 -1.5568 0.0854 -1.2725 0.7746 2.964 5.0343 4.8385 1.5491 5.6256 5.812 7.4967 7.2851 8.0958 9.2911 8.3073 0.9891 -0.3725 -1.2321 -0.8688 2.6587 -0.0795 -1.3051 -0.3786 -2.2351 -1.8937 0.1409 1.2842 0.0056 1.9374 2.2858 -0.118 0.7781 1.7302 0.5981 -0.3786 -0.6479 -1.0599 -0.456 -0.7677 -0.6146 0.8287 -1.8153 -1.0261 0.0747 -0.0005 -3.2892 -2.0171 -2.2242 -2.3613 3.2014 2.565 1.873 2.3786 1.2509 0.0043 -1.6772 -1.7823 -1.1097 0.5763 -0.0973 -1.7926 -1.2978 -0.8401 0.4081 0.8692 -0.9782 0.4267 1.9026 -1.0653 0.0102 0.8864 -1.3562 0.0371 -1.3914 -0.1149 0.8681 1.1659 -0.4595 1.9929 0.5403 -0.5266 -1.0126 -1.0866 -0.5995 -1.1008 0.9559 -0.0063 -0.5255 0.5681 0.4204 1.1834 1.8065 -1.4086 -2.2072 0.275 0.2037 -2.1138 -1.652 1.8459 2.0559 2.9632 -1.8321 -1.8851 -1.9505 -1.4785 1.7384 0.8471 0.3646 -1.3569 -0.9131 1.3999 0.1746 0.9583 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FF844600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.7246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13110969720934961607 10042902 136 17916858162082575511 106641 1 13470401197415177375 10670039 82 13695858225760271143 11089746 13 12540700348951864734 11315181 36 16515697628439910364 12166972 35 17967255321318844572 12236239 1 18411986862136134612 12403260 363 18113344094217484076 12633257 1 14836122195642215695 12892183 10 14261090761252250807 13288520 33 18060138725995027841 13583140 156 16271645560076468353 13631057 29 18411134723201996262 13690498 29 17967807302353332591 13782708 43 18271810056698916446 13862211 1 18113058229767885006 13914758 101 15430028826134572134 14856354 85 13038896759446032668 15163728 17 12613022856704101877 15183329 4 14418126318908317910 15238133 3 9511457853398763234 15461852 350 18334862697981698950 17093844 174 17346882226385658219 17349148 13 17822295665304862216 17780758 139 16343708738115485747 1813 80 17203058468910142913 200 152 18261116261544429833 21054139 6 18335421266409432622 21267235 1 18334019423395972067 21344244 246 17898295162609386493 21637258 2 17989202672688454327 21792961 116 17022621970888407803 22393880 68 17677040348237937031 23198884 109 13912325689774590126 23402539 116 18187088334142948301 23559900 14 17749678514211602740 23622692 88 9799688195195712658 2838139 119 13695586658914552375 3009799 131 17022619776054643820 3633792 109 15430302587223497026 4015057 19 17386020506401856580 4325135 7 17847059991625196956 484989 97 17242185754052456019 4938544 92 16558481785854711651 5104073 3 14332580925955529790 56616090 284 18113340833830462227 57527295 17 16878211005705729657 5969126 39 18260263032200776324 6328613 192 9079104575795196726 7970288 3 18059294365943905295 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 16.02 2.1 1.51 23.49 0.83 0.24 -11.86 -2.05 -2.43 0 -0.71 0.27 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1034.196 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 87 51 136 150 112 46 22 45 23 92 76 80 164 117 109 149 70 59 67 143 111 39 108 142 116 107 56 41 48 20 72 125 153 115 29 86 120 84 131 12 75 94 137 85 36 160 24 134 105 74 141 119 49 40 93 69 129 60 21 77 110 25 30 165 64 54 42 100 152 156 139 68 50 154 3 82 167 168 157 91 128 140 90 144 146 102 31 2 52 124 63 123 81 104 26 158 126 170 66 11 106 47 97 16 18 98 34 127 122 10 114 148 133 103 73 13 99 95 55 96 89 132 61 35 44 159 138 38 19 6 33 78 145 62 9 118 32 83 79 37 162 169 53 65 43 155 27 161 71 151 113 7 121 17 14 163 5 58 15 28 57 135 88 101 130 166 4 147 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.43 11 0.66 12 0.4 13 0.49 14 0.49 16 0.01 18 -0.14 19 -0.15 2 -0.57 20 -0.06 21 0.14 22 -0.07 3 -0.15 38 0.15 39 0.15 4 -0.57 42 0.15 5 -0.57 6 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 6 7 8 9 10 rings 6 12 13 14 16 17 18 rings 6 3 16 17 19 20 22 rings 25 1 0 1 0 0 0 0 1 1