PC-Compounds ::= { { id { id cid 7765 }, 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 { o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 3, 5, 3, 6, 4, 9, 10, 11, 12, 7, 13, 14, 8, 15, 16, 17, 18, 19, 20, 21, 22 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, 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 { { -8614, 10, -4 }, { 135, 10, -2 }, { 131, 10, -4 }, { -4538, 10, -4 }, { -22097, 10, -4 }, { 19042, 10, -4 }, { -30525, 10, -4 }, { 33101, 10, -4 }, { 273, 10, -4 }, { -6724, 10, -4 }, { -13504, 10, -4 }, { 3262, 10, -4 }, { -26232, 10, -4 }, { -22675, 10, -4 }, { 12996, 10, -4 }, { 19279, 10, -4 }, { -4099, 10, -3 }, { -26833, 10, -4 }, { -29972, 10, -4 }, { 37686, 10, -4 }, { 39348, 10, -4 }, { 33035, 10, -4 } }, y { { 3192, 10, -4 }, { -512, 10, -3 }, { -7146, 10, -4 }, { -2053, 10, -3 }, { 1261, 10, -4 }, { 7152, 10, -4 }, { 12658, 10, -4 }, { 8534, 10, -4 }, { -7413, 10, -4 }, { -19775, 10, -4 }, { -24238, 10, -4 }, { -2813, 10, -3 }, { -7987, 10, -4 }, { 95, 10, -3 }, { 15587, 10, -4 }, { 7248, 10, -4 }, { 11505, 10, -4 }, { 22256, 10, -4 }, { 131, 10, -2 }, { 17884, 10, -4 }, { 164, 10, -4 }, { 8343, 10, -4 } }, z { { -1193, 10, -4 }, { -1369, 10, -4 }, { 3396, 10, -4 }, { -2186, 10, -4 }, { 2863, 10, -4 }, { 319, 10, -3 }, { -2452, 10, -4 }, { -225, 10, -3 }, { 14361, 10, -4 }, { -12898, 10, -4 }, { 2861, 10, -4 }, { -978, 10, -4 }, { -1244, 10, -4 }, { 13798, 10, -4 }, { -311, 10, -4 }, { 14143, 10, -4 }, { 51, 10, -3 }, { 1309, 10, -4 }, { -1338, 10, -3 }, { 1091, 10, -4 }, { 104, 10, -3 }, { -13198, 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 "00001E5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 110393, 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 { 10187, 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 { "14325111 11 18410012130419978081", "14390081 3 18410572847349426401", "20653085 51 18336558208513247296", "21040471 1 18411697703304721186", "23211744 41 17823134528120327683", "23235685 24 18411696586618648304", "23552449 1 18053381282054554794" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1529, 10, -1 }, { 474, 10, -2 }, { 165, 10, -2 }, { 66, 10, -2 }, { 102, 10, -2 }, { 82, 10, -2 }, { -2, 10, -2 }, { -31, 10, -1 }, { 37, 10, -2 }, { -51, 10, -2 }, { 17, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 267524, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1015, 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 "2012.02.08" }, value ivec { 1, 9, 5, 3, 10, 11, 6, 12, 8, 2, 7, 14, 13, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.56", "2 -0.56", "3 0.56", "5 0.28", "6 0.28" } }, { 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 { 4, 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 { "2", "1 1 acceptor", "1 2 acceptor" } } }, count { heavy-atom 8, 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 } } }