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2.2654 1.2878 2.3867 0.4701 0.6127 1.4002 1.5428 1.9366 0.7072 -1.6067 -1.4959 -3.1957 -2.9205 -4.2306 -0.8123 3.1305 1.3982 3.3483 0.0614 0.3162 1.7072 1.9609 2.661 0.4125 0.0177 -0.2953 -0.0716 -0.025 0.233 -0.1517 -0.0481 -0.0051 -0.0305 -0.1808 0.0222 -0.1575 -0.2235 0.419 -0.3566 0.2097 -0.1732 1.2526 -1.1593 1.3016 -1.1102 0.1202 0.084 0.8238 -0.9631 -0.2635 -0.1951 -0.314 0.7178 -0.6558 0.3483 -0.3315 2.1802 -2.1241 2.2595 -2.03 0.1583 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411DC2F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.3672 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040721372582243929 10050765 1 18411138039092101911 10209105 3 18194399993387730762 10319926 262 16732996314396730211 10411042 1 17689997839474890338 10554248 39 18271236132349511646 10622 236 11310683197808271628 12107183 9 18336255757502274114 12293681 160 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18202002106511458169 5470011 282 12535342419814526408 59682541 52 16845023320809934014 6327066 14 18411416236896716485 6328613 192 18341332283627358480 636775 72 18053377997059649808 6608658 132 16988850432560507457 77188 2 17473825026483919823 7970288 3 8790887363216996377 999808 66 11239710920968867701 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.33 19.96 2.85 0.91 8.33 1.02 0.07 -18.09 1.49 -1.12 -0.28 1.35 -0.25 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1023.103 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 55 35 67 36 43 52 57 62 53 26 63 69 20 48 60 65 47 18 59 41 64 27 15 68 66 56 9 61 37 40 50 31 71 34 16 38 54 25 19 42 17 44 24 73 72 29 46 5 45 70 12 74 23 39 33 75 28 13 11 32 7 30 51 14 21 22 10 6 58 3 4 49 2 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 0.42 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.05 5 0.33 6 0.04 7 0.23 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 5 1 3 5 6 7 rings 6 12 19 20 21 22 23 rings 6 4 8 9 11 13 14 rings 6 6 7 15 16 17 18 rings 23 0 0 0 0 0 0 0 1 1