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1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 36 5 6 42 70 3 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 5.8924 3.9446 3.5532 2.1204 -5.2189 -6.8792 -5.1331 -9.0863 4.5416 3.1926 0.8721 1.4023 4.5503 4.7276 4.9578 4.0563 4.2792 3.9312 4.4222 4.2589 2.7439 1.3628 -0.4935 0.3035 -0.8781 1.674 -1.4083 -2.2422 2.1458 -3.1686 -2.7558 3.3321 -4.607 -8.2171 3.2676 -6.6317 -8.1422 -9.6354 -7.2208 -7.8528 4.2124 -7.0994 5.4016 6.1022 5.4218 5.2063 4.325 5.8005 6.0468 4.7166 4.307 2.9652 3.2017 4.704 2.8374 2.5234 5.5133 3.9688 4.1454 5.3257 3.6785 4.0079 0.3563 2.5018 1.0572 -1.1023 -2.5604 -3.4702 4.1129 -7.146 -9.7219 -9.9111 -10.3769 -7.2929 -6.1854 -7.4107 -6.8235 -8.5097 -7.9498 -6.8738 -6.584 -8.1731 5.7691 7.0571 6.4418 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-0.5878 1.7141 2.6096 1.486 0.1107 2.9619 3.5622 3.3013 0.4011 -0.2806 1.2167 -0.6657 -3.2539 -3.4331 -2.7356 -0.5416 -2.2408 -0.9334 -1.3908 3.3609 1.606 2.4249 3.133 2.1205 1.3659 3.2721 3.3562 4.3342 -1.2424 0.4934 -0.1525 0.7511 2.6048 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013D65EF0000000E Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.2658 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.139 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11534866 41 17967534588561091242 117089 54 17753338569182652915 12047536 79 18413389822231781001 13008946 335 18197212770967737320 13782708 43 17531537464856128127 14904525 67 17559697096295536993 16096371 109 18339352062943199016 19301679 30 17904480701743224190 21987483 16 18266750246254192947 4112364 45 17988645237193966397 5104073 3 18337404777360294333 9896288 288 17619052276940593004 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 876.66 24.41 11.2 3.51 72.59 9.49 2.01 -2.83 24.15 -39.74 11.78 -0.1 -1.71 5.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1855.085 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 498.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 14 52 150 98 139 142 90 109 97 45 133 20 32 39 124 37 81 112 53 34 120 104 105 96 106 127 42 156 122 103 91 154 134 78 61 115 153 130 114 158 38 99 26 148 44 85 49 113 157 141 146 50 93 123 79 136 72 67 138 57 62 129 51 69 28 95 74 107 87 36 71 25 147 65 83 84 100 23 64 111 131 56 140 117 43 76 75 108 144 21 143 152 70 92 135 155 16 63 88 22 121 9 110 73 41 68 6 33 27 101 149 35 59 46 11 128 47 80 29 18 125 132 159 119 89 5 77 7 13 82 55 102 60 54 19 8 151 58 86 145 94 15 17 30 10 31 4 66 40 137 24 48 1 2 116 126 12 118 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.12 10 -0.73 11 0.05 12 -0.41 13 0.3 16 0.27 17 0.27 18 0.27 2 -0.08 21 0.71 22 -0.24 23 -0.15 24 -0.15 26 0.44 27 -0.15 28 -0.15 29 0.11 3 -0.57 30 0.09 31 -0.15 32 -0.15 33 0.63 34 0.06 35 0.14 36 0.56 37 0.66 4 -0.02 41 0.04 43 -0.15 44 -0.15 45 0.16 5 -0.43 56 0.37 6 -0.43 63 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 8 -0.57 83 0.15 84 0.15 9 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 donor 1 11 cation 1 12 acceptor 1 3 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 3 18 19 20 hydrophobe 4 34 38 39 40 hydrophobe 5 11 22 23 24 25 rings 5 2 41 43 44 45 rings 5 4 12 29 32 35 rings 6 23 25 27 28 30 31 rings 6 9 13 14 15 16 17 rings 45 1 0 1 0 0 0 0 1 2