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0.0297 -0.0003 -0.1479 0.1534 0.0434 0.2865 -0.0319 0.169 -0.4799 0.47 0.1519 -1.129 1.2584 -0.2348 0.6783 0.4029 -0.1274 0.7857 0.383 -1.0865 1.3008 0.1283 0.5146 -2.544 -1.7947 0.6298 1.6242 -2.2705 -1.4217 1.302 1.8875 0.3412 -0.221 -0.6003 0.6666 0.101 -2.0848 2.1819 -0.6575 1.0682 0.5464 1.1989 -1.9994 2.2466 0.1612 -0.4646 1.1863 0.9309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003E595C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 142.2149 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.974 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17978792307945508106 10076449 9 18333452049789649406 10299344 5 18334577949106076927 10411042 1 18409729564601195688 10904742 90 9223232935928484033 10930396 42 18265027272630284848 11331351 85 17703794716899577453 11456790 92 18337403695075567417 11578080 2 13770223724843654892 12166972 35 18113338630264391373 12516196 113 18409165519425507930 12522641 126 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18261957452528166908 21267235 1 18411136927206391726 21583282 1 17387990904268600126 21792961 116 18261381200918397278 23522609 53 18044123239810187245 23559900 14 18265049310007064587 249057 3 18341894130412293295 25019877 29 16917069962058882127 2747138 104 18411979140428846234 283562 15 18336545993768584992 3178227 256 18338524135536261139 469060 322 18338529525456434888 5219985 9 18411136943784861096 57527452 28 17417820555576889190 6057620 51 18260272941454731350 6058803 2 17341238647969585999 6086070 43 18189596338321525773 6691757 9 16128651981931732191 9896288 288 17773042951217225161 9962374 69 18269549606963677911 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 719.7 22.3 4.74 1.06 0.85 6.75 -0.11 -20.24 3.22 -0.82 0.28 -0.27 0.43 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1583.608 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 387.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 45 40 25 28 42 26 10 30 5 20 37 34 43 44 27 22 14 47 9 31 11 21 16 24 13 18 36 2 32 17 19 12 39 33 46 29 8 35 38 3 23 15 41 4 7 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 49 1 -0.18 10 0.37 11 0.37 12 0.41 14 0.1 15 -0.05 16 0.11 17 -0.3 18 0.05 19 0.18 2 -0.18 20 -0.15 21 -0.02 22 0.47 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 0.18 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.14 4 -0.84 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 7 -0.57 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 4 cation 1 5 cation 3 3 6 12 cation 3 6 7 22 cation 5 5 13 15 16 17 rings 6 14 19 20 23 24 29 rings 6 18 25 26 33 34 35 rings 6 21 27 28 30 31 32 rings 6 3 4 8 9 10 11 rings 6 6 7 12 13 16 22 rings 36 0 0 0 0 0 0 0 1 1