PC-Compounds ::= { { id { id cid 13976 }, 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 }, element { o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 15, 16, 7, 13, 27, 8, 14, 28, 7, 9, 15, 8, 10, 16, 10, 9, 25, 26, 13, 15, 17, 14, 16, 18, 19, 20, 21, 29, 22, 30, 23, 31, 24, 32, 23, 33, 24, 34, 35, 36 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 25888, 10, -4 }, { -25886, 10, -4 }, { 2405, 10, -3 }, { -24051, 10, -4 }, { 12206, 10, -4 }, { -12205, 10, -4 }, { 12011, 10, -4 }, { -1201, 10, -3 }, { 3, 10, -2 }, { -299, 10, -4 }, { 37751, 10, -4 }, { -37751, 10, -4 }, { 36677, 10, -4 }, { -36678, 10, -4 }, { 25325, 10, -4 }, { -25323, 10, -4 }, { 50275, 10, -4 }, { -50275, 10, -4 }, { 48361, 10, -4 }, { -48363, 10, -4 }, { 61826, 10, -4 }, { -61826, 10, -4 }, { 60877, 10, -4 }, { -60878, 10, -4 }, { 509, 10, -4 }, { -508, 10, -4 }, { 23596, 10, -4 }, { -23598, 10, -4 }, { 51227, 10, -4 }, { -51223, 10, -4 }, { 47804, 10, -4 }, { -4781, 10, -3 }, { 7159, 10, -3 }, { -71589, 10, -4 }, { 69902, 10, -4 }, { -69904, 10, -4 } }, y { { 25896, 10, -4 }, { -25894, 10, -4 }, { -14551, 10, -4 }, { 14554, 10, -4 }, { 6669, 10, -4 }, { -6666, 10, -4 }, { -7376, 10, -4 }, { 7379, 10, -4 }, { 14023, 10, -4 }, { -14019, 10, -4 }, { 5515, 10, -4 }, { -5515, 10, -4 }, { -849, 10, -3 }, { 849, 10, -3 }, { 13668, 10, -4 }, { -13666, 10, -4 }, { 11723, 10, -4 }, { -11725, 10, -4 }, { -16186, 10, -4 }, { 16184, 10, -4 }, { 391, 10, -3 }, { -3916, 10, -4 }, { -10004, 10, -4 }, { 9998, 10, -4 }, { 24896, 10, -4 }, { -24891, 10, -4 }, { -24658, 10, -4 }, { 2466, 10, -3 }, { 22543, 10, -4 }, { -22546, 10, -4 }, { -27044, 10, -4 }, { 27042, 10, -4 }, { 8671, 10, -4 }, { -8678, 10, -4 }, { -1605, 10, -3 }, { 16043, 10, -4 } }, z { { -15, 10, -4 }, { -15, 10, -4 }, { -12, 10, -4 }, { -16, 10, -4 }, { -17, 10, -4 }, { -19, 10, -4 }, { -2, 10, -3 }, { -2, 10, -3 }, { -22, 10, -4 }, { -21, 10, -4 }, { 4, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -5, 10, -4 }, { -1, 10, -3 }, { 19, 10, -4 }, { 19, 10, -4 }, { 13, 10, -4 }, { 12, 10, -4 }, { 31, 10, -4 }, { 36, 10, -4 }, { 29, 10, -4 }, { 31, 10, -4 }, { -21, 10, -4 }, { -2, 10, -3 }, { -25, 10, -4 }, { -14, 10, -4 }, { 22, 10, -4 }, { 24, 10, -4 }, { 11, 10, -4 }, { 1, 10, -3 }, { 43, 10, -4 }, { 52, 10, -4 }, { 39, 10, -4 }, { 43, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000369800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 893204, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55913, 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 18335132138154324992", "10906281 52 18340506498585869359", "11315181 36 17846782918420369825", "11524674 6 17060336327285052623", "11578080 2 16986294230823111722", "12107183 9 17690280408807113467", "12166972 35 18411140259463093289", "12236239 1 18410855455833194505", "12403259 415 18336816546174625973", "12516196 113 18059853969711009984", "12788726 201 17774724143319293881", "13402501 40 18410855451538227263", "13533116 47 17417813894636475046", "14251764 18 18410855473013063694", "14341114 176 18410298016343932464", "14790565 3 18410015416133516369", "15183329 4 18410573967971581977", "15196674 1 18410573993741385728", "15788980 27 18333454248200838673", "17857418 61 18411981368661875308", "1813 80 17022620875318423684", "18681886 176 18343294898823391952", "19141452 34 18410292531655079326", "200 152 18131349713111692553", "21033648 29 17895177901443060861", "21130935 74 18272651238142821490", "21236236 1 18341332206697514793", "21267235 1 18410017649885704003", "21279426 13 18338517409020772791", "21421861 104 17823124641243211298", "21709351 56 18335695053252064317", "21792934 111 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"OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47221, 10, -2 }, { 1544, 10, -2 }, { 212, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1087611, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 239, 10, 0 } } } } }, 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 { 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 { "36", "1 -0.57", "10 -0.15", "11 0.09", "12 0.09", "13 0.1", "14 0.1", "15 0.4", "16 0.4", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "29 0.15", "3 -0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.6", "5 0.09", "6 0.09", "7 0.1", "8 0.1", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 0, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "6 11 13 17 19 21 23 rings", "6 12 14 18 20 22 24 rings", "6 3 5 7 11 13 15 rings", "6 4 6 8 12 14 16 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 24, 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 14 } } }