PC-Compound ::= { id { id cid 1983 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 11, 11, 11 }, aid2 { 9, 20, 10, 4, 10, 14, 5, 6, 7, 12, 8, 13, 9, 15, 9, 16, 11, 17, 18, 19 }, order { single, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 38509, 10, -4 }, { -25999, 10, -4 }, { -15705, 10, -4 }, { -2066, 10, -4 }, { 2205, 10, -4 }, { 7298, 10, -4 }, { 15841, 10, -4 }, { 20933, 10, -4 }, { 25204, 10, -4 }, { -26485, 10, -4 }, { -39735, 10, -4 }, { -4436, 10, -4 }, { 4113, 10, -4 }, { -1801, 10, -3 }, { 19053, 10, -4 }, { 2818, 10, -3 }, { -40655, 10, -4 }, { -47904, 10, -4 }, { -40445, 10, -4 }, { 3965, 10, -3 } }, y { { 4516, 10, -4 }, { 14041, 10, -4 }, { -7171, 10, -4 }, { -4231, 10, -4 }, { 9047, 10, -4 }, { -1457, 10, -3 }, { 11986, 10, -4 }, { -11629, 10, -4 }, { 1648, 10, -4 }, { 1782, 10, -4 }, { -542, 10, -3 }, { 17577, 10, -4 }, { -24963, 10, -4 }, { -17086, 10, -4 }, { 2237, 10, -3 }, { -19726, 10, -4 }, { -11463, 10, -4 }, { 1844, 10, -4 }, { -11886, 10, -4 }, { 14176, 10, -4 } }, z { { 12, 10, -4 }, { -18, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 4, 10, -4 }, { -7, 10, -4 }, { 2, 10, -4 }, { -7, 10, -4 }, { -3, 10, -4 }, { 9, 10, -4 }, { 1, 10, -3 }, { 12, 10, -4 }, { -1, 10, -3 }, { 1, 10, -4 }, { 9, 10, -4 }, { -8, 10, -4 }, { -9058, 10, -4 }, { 288, 10, -4 }, { 8802, 10, -4 }, { 17, 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 "000007BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 293225, 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 { 20297, 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 18113338621837817764", "11062470 55 18411419518204251026", "12032990 46 18411707547554542334", "12932764 1 17203596078260793835", "13380535 76 18408886260652285810", "14144814 61 18411136913877994947", "14325111 11 18410856538196653569", "15775835 57 18272936041829235069", "16945 1 18410575114838704230", "17844478 74 18113625564592914661", "20201158 50 18335140894964588331", "20645477 70 18339636729639669727", "20871998 22 17982735177796030006", "21040471 1 18338799051918016902", "23235685 24 18409442613778059272", "23402539 116 18337099151254697655", "23402655 69 18341040836126580581", "2748010 2 18194397788770795348", "3248919 1 16877955914211802171", "528886 8 18411414033747415386", "53812653 166 18343296011552328384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20966, 10, -2 }, { 589, 10, -2 }, { 14, 10, -1 }, { 59, 10, -2 }, { 262, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -3, 10, -1 }, { 0, 10, 0 }, { -18, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 432756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1202, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 -0.53", "10 0.57", "11 0.06", "12 0.15", "13 0.15", "14 0.37", "15 0.15", "16 0.15", "2 -0.57", "20 0.45", "3 -0.55", "4 0.12", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { 2, 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 { "4", "1 1 donor", "1 2 acceptor", "1 3 donor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 11, 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 4 } }