PC-Compounds ::= { { id { id cid 7080 }, 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 }, element { 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, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18 }, aid2 { 2, 7, 9, 8, 10, 4, 9, 11, 10, 12, 6, 7, 13, 8, 14, 19, 20, 21, 22, 15, 23, 16, 24, 17, 25, 18, 26, 16, 27, 28, 18, 29, 30 }, order { single, double, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 0, 10, 0 }, { 0, 10, 0 }, { -2451, 10, -3 }, { -24511, 10, -4 }, { 24511, 10, -4 }, { 24511, 10, -4 }, { 12254, 10, -4 }, { 12254, 10, -4 }, { -12254, 10, -4 }, { -12255, 10, -4 }, { -36764, 10, -4 }, { -36764, 10, -4 }, { 36764, 10, -4 }, { 36765, 10, -4 }, { -48846, 10, -4 }, { -48847, 10, -4 }, { 48846, 10, -4 }, { 48847, 10, -4 }, { 12253, 10, -4 }, { 12254, 10, -4 }, { -12254, 10, -4 }, { -12255, 10, -4 }, { -36999, 10, -4 }, { -37001, 10, -4 }, { 36999, 10, -4 }, { 37001, 10, -4 }, { -58248, 10, -4 }, { -58249, 10, -4 }, { 58248, 10, -4 }, { 58249, 10, -4 } }, y { { 7045, 10, -4 }, { -7046, 10, -4 }, { 7058, 10, -4 }, { -7058, 10, -4 }, { 7057, 10, -4 }, { -7058, 10, -4 }, { 13923, 10, -4 }, { -13924, 10, -4 }, { 13923, 10, -4 }, { -13923, 10, -4 }, { 13928, 10, -4 }, { -13929, 10, -4 }, { 13929, 10, -4 }, { -13929, 10, -4 }, { 6957, 10, -4 }, { -6955, 10, -4 }, { 6957, 10, -4 }, { -6956, 10, -4 }, { 24825, 10, -4 }, { -24825, 10, -4 }, { 24824, 10, -4 }, { -24824, 10, -4 }, { 24807, 10, -4 }, { -24808, 10, -4 }, { 24807, 10, -4 }, { -24807, 10, -4 }, { 12393, 10, -4 }, { -12392, 10, -4 }, { 12394, 10, -4 }, { -12392, 10, -4 } }, z { { -2, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { 5, 10, -4 }, { -2, 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 "00001BA800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 593119, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20375, 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 { "10616163 171 18340488966682867743", "11401426 45 18411134744676832739", "11471102 20 18411135835857001836", "11806522 49 18409448106724719796", "12107183 9 17689997838619030065", "12236239 1 18410855460128161801", "12403259 415 18410566292865686604", "13167823 11 18410572885640070215", "13288520 33 18412829070636262446", "13533116 47 13973695984068135180", "13675066 3 18410574023806156906", "13862211 1 18410569587105277831", "15196674 1 18410575084663078913", "15536298 74 18413671309617886210", "15788980 27 17894633642928309169", "17804303 29 18412828001295115017", "17834072 33 18342455967072035294", "1813 80 17022904544938916100", "18186145 218 17822004311328429262", "18522853 276 18413671309407000184", "19141452 34 18342458166601972439", "200 152 18059853974142821739", "20645477 70 18342177726638689574", "21267235 1 18410864260516476098", "21279426 13 18266741277074653612", "21421861 104 17751916917636878058", "21452121 103 18200301239042680136", "221490 88 18263650730446491027", "23402539 116 18343576352620671703", "23402655 69 18342174457756756757", "23559900 14 18341891913871467480", "2871803 45 18333445430654228334", "3004659 81 18333734581629053550", "335352 9 18338516339573916094", "34797466 226 17131839819155038900", "34934 24 18410851066382133090", "3545911 37 18410857659151430356", "4214541 1 18410856538429028485", "474 4 17386574703485929828", "4921388 177 16226340312513870363", "4990 188 18131077017391007044", "5104073 3 18410856563934757832", "69090 78 18413386544490758439", "7495541 125 17274535546135174059", "77779 3 18410856559639789572", "9709674 26 18411426111042945102" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37043, 10, -2 }, { 1059, 10, -2 }, { 175, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 "2019.06.18" }, value fval { 853842, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1715, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "24", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "6 1 2 3 4 9 10 rings", "6 1 2 5 6 7 8 rings", "6 3 4 11 12 15 16 rings", "6 5 6 13 14 17 18 rings" } } }, count { heavy-atom 18, 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 } } }