PC-Compounds ::= { { id { id cid 5356785 }, 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 }, element { 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, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 3, 5, 7, 4, 6, 8, 4, 15, 16, 9, 17, 10, 18, 11, 19, 12, 20, 13, 21, 14, 22, 13, 23, 14, 24, 25, 26 }, order { single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop 1, lbottom 15, right 4, rtop 2, rbottom 16, parity same, type planar } }, 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 }, conformers { { x { { 15221, 10, -4 }, { -15131, 10, -4 }, { 6743, 10, -4 }, { -6768, 10, -4 }, { 24733, 10, -4 }, { -2475, 10, -3 }, { 1352, 10, -3 }, { -13534, 10, -4 }, { 32762, 10, -4 }, { -32775, 10, -4 }, { 21548, 10, -4 }, { -21559, 10, -4 }, { 3117, 10, -3 }, { -31179, 10, -4 }, { 12023, 10, -4 }, { -12006, 10, -4 }, { 26061, 10, -4 }, { -26108, 10, -4 }, { 6185, 10, -4 }, { -6204, 10, -4 }, { 40251, 10, -4 }, { -40264, 10, -4 }, { 20331, 10, -4 }, { -20339, 10, -4 }, { 37425, 10, -4 }, { -37431, 10, -4 } }, y { { -793, 10, -3 }, { -8076, 10, -4 }, { -19971, 10, -4 }, { -19965, 10, -4 }, { -587, 10, -3 }, { -5856, 10, -4 }, { 1094, 10, -4 }, { 1101, 10, -4 }, { 5525, 10, -4 }, { 5542, 10, -4 }, { 12488, 10, -4 }, { 12498, 10, -4 }, { 14703, 10, -4 }, { 14718, 10, -4 }, { -29473, 10, -4 }, { -2949, 10, -3 }, { -12944, 10, -4 }, { -12912, 10, -4 }, { -519, 10, -4 }, { -486, 10, -4 }, { 7251, 10, -4 }, { 7273, 10, -4 }, { 1962, 10, -3 }, { 19629, 10, -4 }, { 23572, 10, -4 }, { 2359, 10, -3 } }, z { { -999, 10, -4 }, { 992, 10, -4 }, { -444, 10, -4 }, { 442, 10, -4 }, { 8861, 10, -4 }, { -8861, 10, -4 }, { -11372, 10, -4 }, { 11374, 10, -4 }, { 8335, 10, -4 }, { -8333, 10, -4 }, { -11901, 10, -4 }, { 11903, 10, -4 }, { -2046, 10, -4 }, { 205, 10, -3 }, { -588, 10, -4 }, { 576, 10, -4 }, { 17003, 10, -4 }, { -17023, 10, -4 }, { -19226, 10, -4 }, { 19246, 10, -4 }, { 16008, 10, -4 }, { -16006, 10, -4 }, { -20001, 10, -4 }, { 20004, 10, -4 }, { -2461, 10, -4 }, { 2466, 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 "0051BCF100000002" }, { 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 { 447437, 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 { 10149, 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 { "10618630 7 9439407917007403360", "10871710 139 14462817334692371664", "11640471 11 18410570686616645764", "12162725 195 18410849966865035687", "12491281 212 18262242230566297240", "13299463 15 14620799292481382631", "13618510 140 18408610257484742964", "13693222 7 18410584984562709191", "13764800 53 18339941401407308755", "15276787 5 15719665485451740789", "15775835 57 18410575084663338756", "16945 1 18410581681733079426", "18186145 218 18341334379576108519", "18981168 100 18194712364828626759", "192875 21 18339623616513495749", "19766037 51 11239994581345083037", "20361792 2 9367342600618329411", "20442098 301 11602831202234113849", "20510252 161 18051137183180885642", "21524375 3 18410572885645513859", "21713013 43 13973961025946543885", "22802520 49 17487366835229264334", "230 275 18340494378325264602", "23402539 116 17988347278016274398", "23557571 272 17274535550583200023", "23559900 14 18059867186295953428", "305870 269 18409167679989438042", "474 4 18335139739760855921", "5262128 65 16343713161340950864", "568465 68 14779538002808651744", "7364860 26 17914617163657971582", "74978 22 18334864934826209926", "94968 8 10591744498645306429" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 28811, 10, -2 }, { 573, 10, -2 }, { 19, 10, -1 }, { 122, 10, -2 }, { 0, 10, 0 }, { 48, 10, -2 }, { 0, 10, 0 }, { -284, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -27, 10, -2 }, { -56, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 620191, 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 { 1474, 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, 3 } } } } }, 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 { "26", "1 0.03", "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", "2 0.03", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.18", "4 -0.18", "5 -0.15", "6 -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 { 2, 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 { "2", "6 1 5 7 9 11 13 rings", "6 2 6 8 10 12 14 rings" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }