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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -5.2158 -2.983 -0.4461 -0.2662 6.487 6.8131 -4.1474 -1.0051 1.7864 0.6919 -2.2724 -3.3951 -2.6206 -3.7844 -3.0354 -4.5661 -4.9832 -5.707 -0.1587 1.109 2.9342 1.8244 2.9824 1.3573 3.9235 4.0704 0.4918 5.0673 4.9929 -0.5682 6.1938 -1.0103 -2.0723 -2.5065 7.5816 -3.6012 -3.9621 -2.1767 -3.103 -4.2766 -3.4472 -1.7689 -4.6282 -2.9651 -3.3204 -2.1748 -3.7373 -0.7558 -5.6686 -4.128 -5.5065 -6.1672 -5.3668 -6.4994 1.558 0.8551 2.2569 3.8759 4.1059 5.771 -0.9486 -2.0684 -4.0949 7.3773 8.5071 7.6897 2.8859 2.2764 -0.9475 4.1553 -1.8337 0.3883 -3.0479 -2.1714 0.1873 3.545 -2.6297 -1.6433 -4.0203 -1.6859 -3.9834 -3.0628 -4.4772 -2.0739 -1.3387 -0.9857 0.2075 -1.7403 -0.9977 1.2534 1.1904 -1.2361 2.2337 -0.262 0.9319 1.9596 -0.5007 3.201 3.5168 4.7714 -2.1971 4.714 3.4174 -2.6957 -0.6213 -1.8912 -4.4349 -4.7005 -0.9949 -1.2906 -5.0128 -3.7285 -2.7644 -2.4257 -4.9192 -5.1468 -4.4686 -2.2359 -1.0332 -2.1888 -2.7243 0.8546 1.7467 2.1253 -2.1669 1.6857 0.9977 5.6943 5.5838 -1.8918 -1.7401 -3.2845 -2.9801 -1.1199 3.2026 1.1312 -1.8218 -2.3274 -0.3602 1.3408 1.6143 1.9315 1.8645 1.5348 1.3287 0.0537 -0.1457 -1.7616 -2.1519 -1.9835 2.0698 1.4155 0.8544 0.5143 0.1506 2.4961 0.7376 -0.7125 1.7711 -0.8393 -0.1247 0.8898 -1.7286 0.5161 -0.3687 -0.7359 -2.67 -1.6459 -1.9398 2.9551 1.8051 2.141 1.9209 1.4518 -0.036 -0.5608 -0.3834 -0.777 -2.4185 0.39 -1.4194 -2.2872 -3.1154 -2.9655 -1.9846 -1.2351 0.1518 3.3769 2.8832 1.2852 -1.2714 -0.2247 0.5804 -0.376 -2.0605 -3.7005 -2.3077 -2.6394 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013D66B300000010 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.3952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.989 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11103572 155 10591497062471912060 11410812 94 18334576829184755982 11477941 20 18191327033652886572 11607047 141 17324391956980955483 11621639 254 17751950088017815580 12422481 6 9366777572223029597 12788726 201 18115569527168500947 12977781 61 17915436360683534554 13165053 182 16951991641432579188 13690498 29 18410863161236775287 13761468 95 18267600004820881187 14114211 68 17973434409289782597 14114211 80 18055070961761963649 14289585 56 18270111439397310567 14930077 153 17751107827750966604 15264996 19 18189037739112233429 15803439 3 18049164358577642404 16993438 75 18271244919762701007 18603816 31 15840424757452123742 20775438 99 17911197772658201037 21033650 10 17895203211869666658 21304303 282 17603590720712804152 21860390 5 17542484477219954403 24771750 20 17399788307996209053 24893989 43 17336406148611241485 24941158 1 16555052572507828369 4066623 53 18118101792108981605 437795 70 18338786919020579783 46194498 28 17616811475958749011 5080951 261 18268723731569451938 5081480 168 18049735306235188667 5104073 3 9654162197201347230 58260988 114 13182456591661269652 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 723.76 14.49 7.27 3.09 21.17 3.11 -0.36 -7.75 -18.17 -14.78 -1.99 0.52 -0.46 3.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1547.713 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 406.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 16 13 97 124 118 34 134 28 96 160 95 7 40 162 87 74 52 6 35 159 161 137 37 91 128 33 123 126 11 105 50 84 23 107 102 93 14 47 120 125 71 140 51 76 2 26 38 32 135 15 19 144 81 139 122 67 48 111 8 68 103 53 55 94 152 115 61 154 77 131 54 112 44 100 63 69 60 46 43 22 119 83 1 133 106 145 5 75 155 18 110 157 39 79 29 163 147 150 89 138 129 49 45 98 121 127 41 80 24 36 130 17 158 59 42 149 73 132 20 12 92 65 62 116 151 156 99 30 70 21 9 142 10 56 136 82 85 146 27 90 113 88 25 148 117 153 66 109 78 72 86 143 31 108 104 114 4 57 3 101 141 64 58 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.12 10 -0.41 11 0.3 14 0.27 15 0.27 16 0.27 19 0.71 2 -0.08 20 -0.24 21 -0.15 22 -0.15 24 0.44 25 -0.15 26 -0.15 27 0.11 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.63 32 0.14 33 0.04 34 -0.15 35 0.28 36 -0.15 37 0.16 4 -0.02 48 0.37 5 -0.43 55 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.81 8 -0.73 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 10 acceptor 1 3 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 cation 3 16 17 18 hydrophobe 5 2 33 34 36 37 rings 5 4 10 27 30 32 rings 5 9 20 21 22 23 rings 6 21 23 25 26 28 29 rings 6 7 11 12 13 14 15 rings 37 0 0 0 0 0 0 0 1 2