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-0.9802 1.0672 0.5236 -0.6049 0.4248 -0.4927 -1.0285 -0.8205 -1.2964 0.5582 0.5395 -0.1166 -0.0663 1.6379 -1.7428 0.3889 -1.2247 0.1854 2.0933 1.4686 -1.5238 -1.3789 2.1049 0.5216 1.4606 1.7458 -0.5268 -2.036 -0.2435 1.4829 1.2498 -0.5212 -0.1833 -1.9361 -0.1218 1.3683 0.4422 -2.4893 -2.1901 -0.8871 -0.0875 -1.4684 -1.0045 -2.1178 2.9327 1.8221 -1.3808 -0.5153 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396BE3500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.1994 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.189 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 18058157342229469573 10906281 52 18043254750710785796 11112241 14 18113902692978176849 1200032 147 18343306984866682834 12596602 18 18410296917549807867 12788726 201 17131843053138728640 13533116 47 18041565728793048459 13540713 5 18199449091023436974 13726171 33 17346334673368456288 13955234 65 18115018607123564234 14675020 138 15864066564158287817 15001296 14 18411982442678350351 15238133 3 17632566163609018778 15392192 104 17386587867766225117 1577012 14 18131066044377501829 15840311 113 18410015433266088581 17349148 13 18199739268310140655 19319366 153 18409160035121484498 1979834 28 17676209078344383044 20505436 4 18342736359770261470 20511986 3 18271515472859344605 21130935 74 18261117332120389331 21421861 104 18262224552655077602 244849 19 16806987884489069111 3178227 256 18040428881415267946 3411729 13 18410857672247458974 394071 54 18113616785505889845 4073 2 18261960747295337107 4093350 32 18411140208307905867 4340502 62 17676486167895551665 4516262 110 18409161147196735085 4874694 18 18040432227200196275 58260988 587 18260550030979877762 70251023 43 18192716635824566530 8509985 295 17632003148888287579 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 638.24 18.55 4.09 1.75 45.74 0.7 0.5 -16.92 3.48 -9.07 -0.01 -0.75 0.82 -1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1338.953 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 363.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 79 96 97 82 86 93 43 95 88 64 28 72 17 110 61 100 77 62 15 83 39 69 108 60 36 29 90 32 115 40 106 78 42 103 114 101 99 23 87 81 68 66 63 25 7 18 51 112 34 107 102 89 16 74 50 116 14 70 24 65 56 94 30 91 53 55 75 33 21 113 109 20 35 11 104 48 92 27 41 6 19 76 49 12 84 80 45 38 85 4 111 52 13 105 8 22 46 57 2 71 9 31 47 73 59 44 37 98 54 58 26 10 3 67 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.18 10 -0.62 11 -0.8 12 0.27 13 0.27 14 0.37 15 0.37 16 0.27 17 0.41 18 0.28 19 -0.15 2 -0.33 20 0.97 21 0.41 22 0.48 23 0.1 24 -0.05 25 0.12 26 -0.14 27 0.18 28 0.14 29 -0.15 3 -0.68 30 0.14 31 0.62 32 -0.15 33 -0.15 4 -0.57 46 0.15 48 0.4 49 0.15 5 -0.81 50 0.4 54 0.15 58 0.15 59 0.15 6 -0.84 60 0.37 61 0.37 7 -0.57 8 -0.62 9 -0.87 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 6 cation 1 7 cation 1 9 donor 3 8 10 22 cation 3 9 10 21 cation 5 2 7 20 24 25 rings 6 23 26 27 29 32 33 rings 6 5 6 12 13 14 15 rings 6 8 10 17 19 21 22 rings 33 1 0 1 0 0 0 0 1 6