PC-Compound ::= { id { id cid 2366465 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { s, s, o, n, n, n, n, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9 }, aid2 { 11, 12, 10, 8, 11, 13, 9, 11, 14, 8, 12, 15, 10, 12, 16, 9, 10 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, conformers { { x { { -40811, 10, -4 }, { 3667, 10, -3 }, { 6739, 10, -4 }, { -14633, 10, -4 }, { -16952, 10, -4 }, { 9871, 10, -4 }, { 19999, 10, -4 }, { -2259, 10, -4 }, { -3695, 10, -4 }, { 7863, 10, -4 }, { -24369, 10, -4 }, { 21577, 10, -4 }, { -16342, 10, -4 }, { -20655, 10, -4 }, { 10249, 10, -4 }, { 28497, 10, -4 } }, y { { 4938, 10, -4 }, { 13552, 10, -4 }, { -26739, 10, -4 }, { 1358, 10, -3 }, { -8859, 10, -4 }, { 13826, 10, -4 }, { -7539, 10, -4 }, { 7716, 10, -4 }, { -556, 10, -3 }, { -14542, 10, -4 }, { 324, 10, -3 }, { 6386, 10, -4 }, { 23557, 10, -4 }, { -1828, 10, -3 }, { 23968, 10, -4 }, { -13111, 10, -4 } }, z { { 1, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00241C0100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 362672, 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 { 45902, 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 { "10219947 1 18333450945429302613", "10980938 120 18411418371754003097", "11471102 20 18410569557499299917", "12346645 44 18342742909679588665", "13380535 76 18335420183750249771", "14251717 144 18411975841413628791", "14325111 11 18410856589741730752", "14897335 6 18411978074564403589", "15219456 202 18188204291569882885", "15775835 57 18343303694826911940", "161256 15 18192435173194440693", "16945 1 18338516322457343493", "193761 8 17906452130301708512", "20645476 183 17750812132305992990", "20645477 70 18268986497800483071", "20871998 184 17839471325247020950", "20871998 22 17766561248498684247", "21040471 1 18338799051870485664", "21501502 16 18195528091183010273", "23235685 24 18409161147133073704", "23402539 116 18200304537287432292", "23402655 69 18341601591583945701", "23463225 33 18334288739341087512", "23552423 10 18265897943235142927", "241688 4 17185877190639143098", "2748010 2 18337683012923926038", "3071541 37 18334862684162970702", "366044 4 18410011078490646216", "449060 62 18341896264456936945", "528862 383 18334569110057743290", "528886 8 18411132571439302833", "53812653 166 18343016735377567520", "7364860 26 18270681939934548502", "81539 233 18260264135737923271" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22886, 10, -2 }, { 555, 10, -2 }, { 193, 10, -2 }, { 6, 10, -1 }, { 173, 10, -2 }, { 12, 10, -1 }, { 0, 10, 0 }, { -279, 10, -2 }, { 0, 10, 0 }, { -84, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -3, 10, -2 }, { 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 { 474875, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1334, 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 "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "16", "1 -0.38", "10 0.62", "11 0.5", "12 0.5", "13 0.37", "14 0.37", "15 0.37", "16 0.37", "2 -0.38", "3 -0.57", "4 -0.54", "5 -0.54", "6 -0.54", "7 -0.49", "8 0.22", "9 0.12" } }, { 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 { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "5 4 5 8 9 11 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 12, 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 24 } }