6026907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 17 19 19 19 20 20 21 22 22 23 24 25 25 25 26 26 26 27 27 28 28 29 14 24 29 18 7 8 12 13 14 44 15 18 45 9 30 31 10 32 33 11 34 35 11 36 37 38 39 13 40 41 42 43 15 16 24 46 18 21 22 20 21 25 23 26 47 23 48 49 27 50 51 52 53 54 55 28 56 29 57 58 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 15 6 14 16 46 24 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -0.713 -2.0759 1.6421 -4.314 -0.9399 1.9265 -5.595 -4.4829 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0.8676 0.4255 -0.5647 2.1227 0.5709 -1.5408 -1.3838 1.5976 1.394 -0.6265 -2.1577 -1.0342 -0.481 1.557 -0.1759 1.3828 -0.3787 1.6237 0.3033 0.5019 0.4019 -0.6598 -0.4712 -0.1404 1.5919 0.8105 1.1605 -0.573 -0.0632 1.6403 0.7843 -1.1933 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005BF69B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.9855 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.677 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194684766023254662 10411042 1 18339080501404589609 10595046 47 18335143086094182972 11297750 10 18341040913109717401 12107183 9 18271540779724017937 12516196 113 18339361975806566747 12645989 146 18267866263119456311 12760667 363 18334859432804415683 12788726 201 18334569144644426419 13073987 5 18337950100767711762 13248334 5 17835237131913053489 13540713 5 18189074061023511708 13631057 29 18407759227142693224 13911852 28 18339078306602428839 14068700 675 18409168843820041293 14347332 77 18409730659738228200 14681490 219 18335136505524310523 14866123 147 18336831879866548017 15183329 4 15213289842060355430 15361156 5 17752507377731470918 15927050 60 17976540511988927547 16087824 20 18338235944075075425 16992752 21 18339653316918963428 17492 89 18266178336640360814 19246450 95 18270700692822001947 19301679 30 18412271605620627767 21236236 1 18336829688821615168 21424621 283 7925648695071872943 21478907 32 18410293631673284505 21639891 77 18202279165260060736 21703447 108 18337662118425262560 23522609 53 18122941777859951313 23559900 14 18051127301136416499 255183 313 18124053255936462689 283562 15 18334013869866050195 3504750 166 18339919312127293583 4058900 60 8646233449082467047 4073 2 18268148652802264286 4409770 3 18337948983976261013 5104073 3 18266449929096939704 513202 73 18411700976370578575 5219985 9 18340771537107632771 5969126 39 18411417319175714189 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.26 19.33 5.16 0.97 16.08 4.54 -0.07 -22.09 1.5 -8.62 0.35 -0.99 -0.22 -1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1192.991 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 144 79 140 117 81 42 101 27 90 75 20 143 97 132 56 23 44 41 102 30 54 35 50 52 38 78 70 18 91 105 62 147 98 129 67 94 106 128 47 135 57 113 93 40 120 64 36 85 89 39 83 51 103 9 100 59 146 53 104 131 123 71 26 133 109 96 115 76 151 92 61 28 66 119 125 80 149 22 69 150 107 8 108 24 130 13 25 5 126 86 21 88 124 55 45 15 118 148 121 46 34 10 33 32 84 72 114 65 14 111 77 48 137 87 134 31 116 112 99 138 139 74 142 43 127 49 136 19 29 16 82 73 4 68 110 58 2 11 141 17 122 63 12 95 3 7 37 60 6 145 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 12 0.27 13 0.3 14 0.62 15 0.12 16 -0.11 17 0.09 18 0.54 19 -0.14 2 -0.28 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 0.14 26 0.14 27 -0.15 28 -0.15 29 -0.01 3 -0.57 4 -0.81 44 0.37 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 56 0.15 57 0.15 58 0.15 6 -0.54 7 0.27 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 2 24 27 28 29 rings 6 17 19 20 21 22 23 rings 6 4 7 8 9 10 11 rings 29 0 0 0 1 1 0 0 1 4