PC-Compounds ::= { { id { id cid 666838 }, atoms { aid { 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 }, element { n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 4, 5, 6, 4, 7, 13, 19, 20, 8, 7, 9, 14, 21, 22, 12, 10, 11, 17, 23, 15, 24, 16, 25, 18, 26, 15, 16, 27, 28, 29, 30, 31, 18, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { -14789, 10, -4 }, { -14091, 10, -4 }, { 49452, 10, -4 }, { -6937, 10, -4 }, { -27884, 10, -4 }, { -10235, 10, -4 }, { -27182, 10, -4 }, { 7513, 10, -4 }, { -39915, 10, -4 }, { 14525, 10, -4 }, { 14371, 10, -4 }, { -3909, 10, -3 }, { 35358, 10, -4 }, { -849, 10, -3 }, { 28465, 10, -4 }, { 28311, 10, -4 }, { -51668, 10, -4 }, { -51285, 10, -4 }, { 57081, 10, -4 }, { 56489, 10, -4 }, { -836, 10, -4 }, { -1752, 10, -3 }, { -40267, 10, -4 }, { 9286, 10, -4 }, { 9019, 10, -4 }, { -38899, 10, -4 }, { -17912, 10, -4 }, { -5181, 10, -4 }, { -1067, 10, -4 }, { 33643, 10, -4 }, { 33378, 10, -4 }, { -61282, 10, -4 }, { -6059, 10, -3 }, { 67454, 10, -4 }, { 57306, 10, -4 }, { 52936, 10, -4 }, { 57045, 10, -4 }, { 5163, 10, -3 }, { 66758, 10, -4 } }, y { { 7082, 10, -4 }, { -13834, 10, -4 }, { -1432, 10, -4 }, { -3441, 10, -4 }, { 3225, 10, -4 }, { 2002, 10, -3 }, { -9866, 10, -4 }, { -2929, 10, -4 }, { 9859, 10, -4 }, { -6758, 10, -4 }, { 1395, 10, -4 }, { -16909, 10, -4 }, { -1936, 10, -4 }, { 29887, 10, -4 }, { -626, 10, -3 }, { 1892, 10, -4 }, { 27, 10, -2 }, { -10447, 10, -4 }, { -107, 10, -2 }, { 8452, 10, -4 }, { 18744, 10, -4 }, { 23832, 10, -4 }, { 20069, 10, -4 }, { -10123, 10, -4 }, { 4358, 10, -4 }, { -27126, 10, -4 }, { 31421, 10, -4 }, { 39577, 10, -4 }, { 26434, 10, -4 }, { -9193, 10, -4 }, { 5188, 10, -4 }, { 747, 10, -3 }, { -15752, 10, -4 }, { -11373, 10, -4 }, { -7429, 10, -4 }, { -20833, 10, -4 }, { 5335, 10, -4 }, { 18258, 10, -4 }, { 9811, 10, -4 } }, z { { -3382, 10, -4 }, { 4104, 10, -4 }, { 88, 10, -4 }, { 426, 10, -4 }, { -2071, 10, -4 }, { -7975, 10, -4 }, { 2614, 10, -4 }, { 336, 10, -4 }, { -4507, 10, -4 }, { -11076, 10, -4 }, { 11666, 10, -4 }, { 5069, 10, -4 }, { 171, 10, -4 }, { 3441, 10, -4 }, { -11159, 10, -4 }, { 11582, 10, -4 }, { -2007, 10, -4 }, { 2694, 10, -4 }, { -8034, 10, -4 }, { 8019, 10, -4 }, { -13434, 10, -4 }, { -15212, 10, -4 }, { -813, 10, -3 }, { -1999, 10, -3 }, { 20656, 10, -4 }, { 8724, 10, -4 }, { 881, 10, -3 }, { -424, 10, -4 }, { 10692, 10, -4 }, { -20247, 10, -4 }, { 20609, 10, -4 }, { -3754, 10, -4 }, { 4545, 10, -4 }, { -4567, 10, -4 }, { -18481, 10, -4 }, { -7531, 10, -4 }, { 18501, 10, -4 }, { 7441, 10, -4 }, { 444, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000A2CD600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 621232, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25479, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18270950341906185720", "11287383 113 18413108390029955442", "11578080 2 14547365054768803793", "12011746 2 18412255126178616525", "12107183 9 17102820146796373360", "12166972 35 17458349649920731876", "12236239 1 17022902345720591450", "12516196 113 18412825815478326377", "13140716 1 18118693351688823035", "13214271 11 18413385441216718711", "13288520 33 18335423460747006031", "14386348 63 18272091595255701975", "15961568 22 18261113036942778932", "17804303 29 18334013934828402065", "18222031 100 18340475768511545887", "19141452 34 17988925613001823711", "19489759 90 18040714766526994431", "200 152 15574712499727977351", "20344682 1 18059857259413047412", "20510252 161 18338232652884577321", "20600515 1 18262248797418461909", "20645477 70 17417817193297926950", "21033648 29 17632002096937486745", "21267235 1 18260556649403232739", "21641784 216 17489045819956565992", "2297311 6 18410582768665526806", "23175994 123 17703792526328833977", "23402539 116 18408037420437459167", "23557571 272 18411705348499567028", "23559900 14 18337955593345204686", "23622692 118 18054220205886559079", "23845131 108 17404599775021473417", "26918003 58 14345796041507247633", "335352 9 18334574655968025775", "34797466 226 18338250348740336756", "34934 24 18336539435564780191", "474 4 14907026423336371194", "5104073 3 18340487746948624826", "542803 24 14189577446507272738", "59755656 215 18336831896862573686", "67856867 119 17677339458076318892", "68521 5 18334575716023698461", "7364860 26 18124038094522253645", "7495541 125 18342174501170633920", "81228 2 18265631883207605825" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39665, 10, -2 }, { 1208, 10, -2 }, { 184, 10, -2 }, { 103, 10, -2 }, { 656, 10, -2 }, { 131, 10, -2 }, { 0, 10, 0 }, { -27, 10, -1 }, { 16, 10, -2 }, { -128, 10, -2 }, { 2, 10, -2 }, { 73, 10, -2 }, { -1, 10, -2 }, { 117, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 862711, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2199, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 0.05", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.37", "2 -0.57", "20 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.84", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.13", "5 -0.15", "6 0.26", "7 0.23", "8 0.05", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 3 cation", "3 1 2 4 cation", "5 1 2 4 5 7 rings", "6 5 7 9 12 17 18 rings", "6 8 10 11 13 15 16 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }