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2.2073 2.2742 1.7166 1.7666 -0.3804 3.0492 -1.9088 2.6182 -0.5134 2.1106 -1.0731 -2.123 -1.9825 -0.6092 0.7341 -0.5213 0.1901 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0396168900000008 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.8443 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.814 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10256941 240 17050475056804079784 10439779 11 18410565176558701554 10673678 19 18343018892321419163 10675989 125 18341893030421248393 10764073 3 18265875013344104152 11370993 70 18124871528187678176 11582403 64 16555373698585711056 11966995 178 18337106758348965845 12166972 35 17917431978165910123 12633257 1 17024293331030029220 12788726 201 18121517760874872874 12925494 130 18335983070244902697 13402501 40 18260550000361127630 13533116 47 18342458149501386957 13965767 371 18043789074153076792 14068700 675 17774160072458405930 14468879 13 18046066222742398203 14681490 219 18266182725231124588 15001296 14 18334285492710276313 15210252 30 17749688311184375494 15420108 30 17983837146693381322 16988056 13 18413108351349213684 17093844 170 18334016120740194764 20567600 299 18342181111098980458 20715895 44 18339911710250789113 20775438 99 18127952286950090903 21133410 127 17900260011806982637 21133410 230 18194383521860123026 21475661 188 17894914053096125851 21860390 5 18341338824888833510 21987440 362 17974579297247606628 23559900 14 18343020016552928313 376196 1 18124587841540310458 4066623 53 18192998110985997774 437815 12 18129109922506894646 44317340 157 18343586265938285035 474 4 18113619014836477043 508180 173 18267031565356014834 508706 21 17749103366861842701 513532 50 18412536605265743482 53794403 172 17969513773773029925 550186 83 16732976539882399316 6443956 14 18410862044751090884 77296 10 18271524303776251143 9981440 41 17766552835195575434 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 610.77 12.34 5.2 1.86 24.05 0.59 0.2 2.7 3.31 -6.35 -0.38 -1.77 1.06 2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1338.596 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 8 11 6 61 50 41 125 40 63 26 113 46 58 59 114 64 124 55 67 25 68 32 10 65 51 116 18 106 76 60 100 62 45 74 72 70 52 12 108 105 109 24 91 96 104 92 93 4 126 29 73 20 112 43 123 120 19 71 22 54 83 95 35 122 31 15 21 117 79 56 84 30 69 82 99 78 107 88 101 57 34 53 98 90 77 33 38 111 5 1 80 119 66 97 81 115 118 7 17 49 48 75 121 86 94 36 13 3 110 44 9 39 85 2 102 47 28 89 37 42 27 23 103 16 87 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 11 -0.15 12 0.62 13 -0.15 14 0.41 15 0.51 16 -0.15 17 -0.14 18 -0.15 19 -0.14 2 -0.87 20 0.16 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 0.14 28 -0.15 29 0.16 3 -0.62 30 -0.15 31 0.5 39 0.15 4 -0.62 40 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 54 0.15 55 0.15 56 0.15 6 0.14 7 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 donor 1 5 acceptor 3 2 3 14 cation 3 3 4 12 cation 3 6 9 10 hydrophobe 6 17 21 22 23 24 25 rings 6 3 4 12 14 19 20 rings 6 5 27 28 29 30 31 rings 6 7 8 11 13 16 18 rings 31 0 0 0 0 0 0 0 1 3