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0.3346 1.1798 -0.0151 -2.8813 -0.1774 0.6825 -0.3414 -1.0484 -0.0918 0.5183 0.0067 -2.1586 -1.202 -2.2355 0.9371 0.5806 -1.398 -1.268 -2.1804 -3.2054 1.3087 0.218 0.9162 0.5246 2.0787 1.3672 -0.4563 -2.6335 -2.8326 -3.8934 1.1153 -1.0011 0.7068 0.796 -0.1149 -2.9634 -1.2616 -3.0999 -0.9782 -1.1117 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430FDE50000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.7893 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.027 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10879984779476860746 10076449 9 18187368727341859801 10280341 67 8502389797524678015 10319926 262 11239994569277975624 10533779 1 16082800217271336828 11443803 9 9295286106778253769 12592606 108 18060139859835219811 12645989 146 18337104683642274403 13383668 40 17844536509006802207 13673619 4 18342175574606763104 13690498 29 18334294245394436348 13782708 43 17846207835716996154 14117953 113 18411414025637782087 14118638 360 17240763943914974384 14294032 229 17751358379085102013 14556957 393 16733274456019760476 14930077 153 16660364749160675293 15131766 46 15910769561757030648 15198563 99 17895464857056654093 15361156 5 17822014254552695155 16993089 31 17560531599201485246 16994733 274 13045929193315807191 1818759 1 18272940448761892203 18603816 31 17203319035690885679 18643901 69 18410579470025174215 19315958 150 17274817021898037642 21150785 3 17240203231597368170 21267235 1 18409730686257066891 21792934 111 10015594887016410138 23569917 315 17917435384455642191 255183 451 18412547639179735828 397638 26 10879995756996615630 445580 126 8286207128337461690 4616759 239 10087639343255840759 563151 248 14979954770284799598 70634741 139 13695882436738942457 7237137 82 17968095279414331980 9831232 110 18202284667819638510 9896288 288 16844179935009148033 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 652.21 26.75 3.07 2 18.46 0.84 -1.44 -21.87 -10.4 -3.13 -1.03 1.88 0.55 2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1411.231 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 10 92 109 150 99 62 75 151 105 94 152 114 66 145 96 88 40 71 113 108 100 122 82 104 69 84 103 34 77 59 147 80 157 132 70 63 134 79 46 107 72 153 65 31 131 58 118 142 95 64 102 87 67 128 98 123 37 74 56 57 68 129 91 140 148 61 54 32 126 81 137 33 117 97 149 155 138 78 85 120 9 93 90 86 36 55 110 154 119 24 101 124 136 116 144 43 83 133 29 111 156 89 127 49 5 50 141 135 53 76 13 143 121 16 73 48 38 44 60 139 15 146 17 112 12 47 4 20 45 21 125 25 28 39 23 1 106 14 8 22 18 30 19 130 6 27 41 115 7 52 11 35 26 51 42 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.56 10 0.26 11 0.11 13 0.25 14 0.23 15 0.28 16 -0.15 17 0.09 18 0.16 19 0.54 2 -0.57 20 0.54 21 0.09 22 0.44 23 -0.14 24 0.28 25 -0.15 26 -0.15 27 0.1 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 0.05 41 0.15 42 0.37 43 0.15 44 0.37 47 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.49 60 0.4 7 -0.57 8 -0.73 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 5 4 5 11 13 14 rings 6 21 25 26 27 30 31 rings 6 23 28 29 32 33 34 rings 6 7 11 14 16 17 18 rings 34 0 0 0 0 0 0 0 1 6