PC-Compounds ::= { { id { id cid 2194 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, s, s, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 14, 14, 14 }, aid2 { 2, 6, 13, 13, 9, 14, 6, 7, 8, 12, 10, 15, 11, 16, 10, 11, 17, 18, 13, 19, 20, 21, 22 }, order { single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, 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, 21, 22 }, conformers { { x { { 20349, 10, -4 }, { 39692, 10, -4 }, { 48345, 10, -4 }, { -42191, 10, -4 }, { -902, 10, -4 }, { 1369, 10, -3 }, { -7213, 10, -4 }, { -8466, 10, -4 }, { -28654, 10, -4 }, { -2109, 10, -3 }, { -22342, 10, -4 }, { 218, 10, -2 }, { 36296, 10, -4 }, { -49314, 10, -4 }, { -1462, 10, -4 }, { -3689, 10, -4 }, { -25952, 10, -4 }, { -27604, 10, -4 }, { 18228, 10, -4 }, { -46568, 10, -4 }, { -48164, 10, -4 }, { -59945, 10, -4 } }, y { { 18282, 10, -4 }, { 11759, 10, -4 }, { -16699, 10, -4 }, { -1629, 10, -4 }, { 1578, 10, -4 }, { 2703, 10, -4 }, { 3187, 10, -4 }, { -1108, 10, -4 }, { -576, 10, -4 }, { 2109, 10, -4 }, { -2184, 10, -4 }, { -7848, 10, -4 }, { -5187, 10, -4 }, { -4388, 10, -4 }, { 5278, 10, -4 }, { -2394, 10, -4 }, { 337, 10, -3 }, { -4285, 10, -4 }, { -17875, 10, -4 }, { -14144, 10, -4 }, { 3702, 10, -4 }, { -4886, 10, -4 } }, z { { -3562, 10, -4 }, { -3336, 10, -4 }, { 1304, 10, -4 }, { 3473, 10, -4 }, { 715, 10, -4 }, { -262, 10, -4 }, { 13048, 10, -4 }, { -10694, 10, -4 }, { 2566, 10, -4 }, { 13974, 10, -4 }, { -9767, 10, -4 }, { 1215, 10, -4 }, { -94, 10, -4 }, { -858, 10, -3 }, { 22037, 10, -4 }, { -20379, 10, -4 }, { 23609, 10, -4 }, { -19016, 10, -4 }, { 3252, 10, -4 }, { -12733, 10, -4 }, { -15875, 10, -4 }, { -601, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000089200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 393889, 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 { "11471102 20 18260831518556581852", "11543360 7 18264200478145107175", "11578080 2 17844216611242976112", "12236239 1 17989209248330817868", "12251169 10 15697990834609175250", "13538477 17 17702943763465700710", "13544592 145 17385727988921211762", "13581323 91 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"2012.01.18" }, value fval { 588589, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1764, 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 { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.1", "10 -0.15", "11 -0.15", "12 -0.14", "13 0.51", "14 0.28", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.14", "3 -0.38", "4 -0.36", "5 0.03", "6 0.07", "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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 3 acceptor", "1 4 acceptor", "5 1 2 6 12 13 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 14, 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 } } }