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-1.5155 -1.2876 -0.3619 1.2197 1.0772 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 019AB22700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.1196 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18131074826704504503 10577160 103 15553011516345961730 11315621 136 10015326628113758316 11370993 144 17603304856369291074 11961588 58 18341886394595567721 11991303 11 18131349738913834399 12107183 9 18264198129035899474 12166972 35 11600002168044396458 12236239 1 18339361976486866770 12596602 18 17676207987127414248 12760667 363 7925912573699070057 12977781 61 18043837324127754851 13103583 49 11963686465254028877 13149001 5 17059476561100666139 13257819 101 18188763938914714317 13533116 47 16916505840233860302 13583140 156 18261967343810910898 13911987 19 18059858350909948129 13941219 33 16081081563667750962 14251764 30 9655279441958076285 14674994 50 12750656543756550533 14767858 380 17561073684256555453 15131766 46 17606692576528693636 15238133 3 17167874036353983804 173720 79 18129649820959537106 17492 54 17775276133059266589 17980427 23 17822300084994989637 20157964 124 18337953381078078039 20511986 3 18339634638148507856 21033648 29 16154271581947542429 21150785 3 12823292421450590928 21403212 168 15213297492198579577 21639891 77 18057607762345840147 21859007 373 18116430341340543596 22950370 63 8862649210154058373 23227448 37 18339364166329194837 23559900 14 18117560613287093275 2838139 119 18334288739304710181 3633792 109 17987800674929914534 4073 2 17168153381665206336 437815 12 9223219746727593477 484985 159 9223240641706494053 484989 97 17559380556793754135 5104073 3 17968368070362725120 6327066 14 18410570665685375653 6669772 16 17988366970415577038 7237137 82 17845651585374791839 9981440 41 18113628859107190035 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.93 16.4 2.92 1.65 14.97 0.95 -0.32 -13.72 0.6 -1.72 1.5 -1.4 0.54 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1116.781 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 39 15 60 25 102 36 84 137 78 136 83 143 124 75 18 116 125 134 72 145 70 88 110 144 139 50 135 38 146 82 64 132 77 115 21 119 90 109 6 95 123 105 37 99 98 32 129 26 30 44 96 29 45 148 52 31 9 59 103 16 133 86 43 20 42 104 138 121 57 55 117 126 63 14 68 106 120 81 4 97 35 118 111 122 108 147 87 58 27 89 80 127 54 92 56 131 2 66 8 7 34 130 48 53 5 107 113 142 140 62 94 19 11 51 67 141 85 79 93 28 41 76 12 91 74 22 33 40 100 17 112 65 23 69 47 3 24 114 46 61 13 128 49 101 73 71 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 1.45 10 0.36 12 0.57 13 -0.01 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 -0.14 2 -0.65 20 -0.15 21 -0.15 22 -0.14 23 -0.14 24 -0.15 25 0.14 26 0.14 27 0.14 3 -0.65 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.85 6 -0.55 7 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 13 14 15 17 18 19 rings 6 16 20 21 22 23 24 rings 6 5 7 8 9 10 11 rings 27 1 1 0 0 0 0 0 1 2