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0.0653 -0.1154 1.0418 -0.7013 0.2511 -2.0322 1.8333 -2.195 -0.2635 2.892 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036B94CA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.5083 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.899 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 10737285736085686463 10162869 55 16486964124613580381 10429389 143 14333415523651842179 106641 1 13902186010591175116 11135926 11 18260540122311555735 11315181 36 13973969805803597995 12236239 1 17240764012713689364 12373685 5 17418368095393648006 12741549 16 17846491527066546912 12838862 33 18342447145309585607 14251764 18 18060142041498855273 14294032 229 17314499336599603453 14444916 359 14490469785515852961 14856354 85 15430039898877084499 15131766 46 16156268518169632590 15183329 4 17846223246065026247 17324776 126 16522189364208480827 17686467 74 13686294695402803123 18335252 98 9223237359602620704 20105231 36 14562528474976240816 21049683 271 9727631713396779666 21150785 3 11887954354378346033 21267235 1 15068620487634285518 21403212 168 18413387626970320547 21792934 111 18341323457807298904 21792961 116 17603575301595646453 22224240 67 16415479363754808694 335352 9 18410856598373824845 335507 130 11025798691584862139 3633792 109 16702315528744509103 4073 2 18200595937617163287 439807 62 18186798068296493914 4874694 18 17203325611718189759 5028188 123 12901550152440274275 5283156 175 17822008705818477348 5381727 24 18410856591055508003 5385378 56 18261395508129972539 54583773 228 12103265153593416576 59755656 215 18410578366798828191 6201320 215 18263919939693949773 6371380 46 18342737463634436987 6394761 36 18410855473013076697 99344 41 17489586770596594439 9937071 3 17313379003723736842 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 601.32 30.25 1.68 1.46 2.89 0.44 -0.03 0.08 6.7 0.02 0.13 -1.09 0.12 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1324.814 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.9 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 42 129 69 123 109 65 95 59 73 21 94 57 20 48 99 89 97 46 127 88 60 22 111 52 50 24 119 112 40 53 66 114 49 16 92 61 62 96 27 77 113 51 67 126 37 83 55 74 118 80 39 11 106 124 68 45 132 90 86 117 17 64 72 93 47 7 19 125 107 78 101 41 29 120 131 115 56 38 116 84 36 26 13 44 8 6 104 35 70 102 14 103 58 100 76 63 15 43 105 32 130 31 128 28 81 108 25 79 98 2 34 87 18 23 110 5 10 82 71 9 121 54 3 122 4 91 12 30 85 33 75 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.57 10 -0.2 11 0.54 12 0.09 13 -0.14 14 -0.15 15 0.05 16 -0.15 17 -0.2 18 -0.15 19 0.14 2 -0.53 20 0.1 21 0.08 22 0.58 23 -0.18 24 0.51 25 0.02 26 -0.14 27 0.08 28 -0.15 29 -0.15 3 -0.58 30 -0.15 31 -0.15 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 37 0.37 38 0.15 39 0.15 4 0.33 40 0.15 44 0.15 45 0.15 46 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 6 -0.82 7 -0.62 8 0.05 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 donor 1 3 donor 1 6 donor 3 4 5 20 cation 3 6 7 22 cation 5 4 5 17 20 21 rings 6 12 13 14 15 16 18 rings 6 26 27 28 29 30 31 rings 6 4 7 20 22 23 25 rings 31 0 0 0 0 0 0 0 1 12