69311554 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 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 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 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 9 11 11 12 13 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 23 24 24 24 25 25 25 14 24 18 25 6 8 30 6 10 10 12 7 12 15 11 26 27 10 13 28 29 14 16 17 19 31 32 21 20 33 18 34 22 35 23 36 37 38 22 39 23 40 41 42 43 44 45 46 47 48 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 -2.093 -5.3183 -0.0798 1.8741 4.0325 1.3291 2.0652 -0.9022 3.8579 3.2105 -2.3519 3.4556 3.9623 -2.8795 1.4729 -3.1714 4.2257 -4.5185 4.5919 2.2664 -4.2267 3.6443 -5.0462 -2.7152 -6.6856 -0.6313 -0.7508 3.2777 4.8583 -0.5147 4.558 2.9661 0.4038 -2.7689 5.3065 3.9973 5.6044 4.6542 1.8136 -4.705 4.2711 -6.0829 -1.9446 -3.4967 -3.079 -7.202 -6.7842 -7.1735 -0.2833 -0.2239 0.1964 -1.0683 0.0004 0.1461 1.3254 -0.9676 -2.3918 -1.0674 -0.5975 1.1978 -3.2151 -0.2729 2.5826 -0.5812 2.3564 -0.2402 -4.5776 3.7237 0.068 3.6101 0.0843 0.0617 0.1339 -1.6826 -1.491 -2.9467 -2.2474 1.0595 -2.6685 -3.3558 2.7148 -0.8304 2.2946 -5.1626 -4.4745 -5.1396 4.6963 0.3312 4.4959 0.3579 0.0013 -0.6556 1.0949 -0.5869 1.1618 0.0951 2.3572 -2.1137 -0.0912 -0.4363 -0.5147 -0.2342 -0.1608 -0.1542 -0.7915 -0.566 -0.005 -0.3116 0.5 1.2447 0.0511 -1.1336 -0.2441 -1.0125 0.2567 0.1142 1.366 -0.0336 0.2374 3.5934 -1.9175 0.6333 -1.1071 -1.5392 -1.2178 -0.3999 1.2413 0.9372 0.185 -2.1124 -0.3565 -0.4521 -0.1463 1.1938 0.2808 2.3031 0.0151 0.4017 4.369 3.8665 3.588 -1.2745 -1.5521 -2.897 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04219C4200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.4323 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.843 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18194959635482754166 11796584 16 16660363667388111754 12107183 9 18054800485563164137 12166972 35 18130777920000281771 12236239 1 17489312996385072236 12342043 65 17388294262103982531 12553582 1 18195828283954588878 12616971 3 18059864935242414955 12788726 201 17251456492489429506 13009979 54 17559971951751074338 13134695 92 18337118877944425678 13140716 1 18124036986589230144 13583140 156 18264501735266936043 13782708 43 17676502635412777107 13955234 65 18411701023789071474 14739800 52 16917057898213035874 15842332 3 17631469937224840915 17349148 13 17632298956276385879 17818456 19 16843345396708232192 1813 80 18056490456668660318 18222031 100 18129944464728152702 18681886 176 16200157646638555948 20157964 124 18339918316179612909 20511986 3 17704065222397951832 20645477 70 18407762547062858998 20832881 197 18116999888158158530 21033648 29 17603865641706752253 21033650 10 15624570984050158904 21065201 7 16443355294617130867 212916 134 16226311695505589397 2132832 1 18059855008860857329 21478907 32 18049721815864302462 23559900 14 18410009948856621426 25147074 1 17703803508982066513 2838139 119 18194970643842837697 3004659 81 17704069590600926639 4015057 19 18408042896905818571 474 4 18197784503765204216 495365 180 17749656455058707723 59682541 52 18338781374106817087 7471813 234 18200872877155615736 7615 1 17632308864554694473 9658208 31 16950280698682231467 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 487.81 13.14 4.11 1.92 13.83 0.7 1.75 3.31 -4.62 -11.78 0.19 4.28 0.21 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1045.239 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 104 61 68 85 114 144 152 117 105 75 99 133 69 165 146 84 154 161 63 51 31 162 148 108 116 54 127 109 112 80 7 58 139 97 2 107 103 156 95 101 43 163 122 42 128 96 79 33 86 29 55 88 66 151 115 28 78 36 118 87 140 35 94 111 89 38 159 92 39 50 21 91 10 98 49 110 134 74 64 12 6 145 47 90 142 73 153 26 17 131 18 141 9 150 129 132 82 135 160 76 15 81 123 59 125 48 30 120 155 147 4 19 157 71 20 138 3 106 25 56 52 41 67 13 158 24 11 100 121 113 5 83 102 22 14 136 126 57 119 93 143 23 53 34 60 124 62 16 8 45 130 77 149 44 164 37 32 72 70 137 65 46 27 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.48 11 -0.14 12 0.31 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 3 -0.87 30 0.4 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 5 -0.62 6 0.41 8 0.51 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 donor 3 3 4 6 cation 3 4 5 10 cation 6 11 14 16 18 21 23 rings 6 4 5 6 7 10 12 rings 6 7 12 15 17 20 22 rings 25 0 0 0 0 0 0 0 1 9