PC-Compounds ::= { { id { id cid 8134 }, 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, o, c, c, c, c, c, 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, 6, 6, 6, 7, 7, 8, 8, 8 }, aid2 { 4, 6, 5, 8, 7, 20, 5, 9, 10, 11, 12, 7, 13, 14, 15, 16, 17, 18, 19 }, order { 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 }, conformers { { x { { -5796, 10, -4 }, { 2959, 10, -3 }, { -41696, 10, -4 }, { 5651, 10, -4 }, { 18129, 10, -4 }, { -17834, 10, -4 }, { -29659, 10, -4 }, { 41614, 10, -4 }, { 5611, 10, -4 }, { 5576, 10, -4 }, { 18155, 10, -4 }, { 18242, 10, -4 }, { -18225, 10, -4 }, { -18219, 10, -4 }, { -29456, 10, -4 }, { -2958, 10, -3 }, { 42205, 10, -4 }, { 50056, 10, -4 }, { 42242, 10, -4 }, { -41737, 10, -4 } }, y { { -355, 10, -3 }, { 4668, 10, -4 }, { 2108, 10, -4 }, { 4864, 10, -4 }, { -3756, 10, -4 }, { 4029, 10, -4 }, { -5467, 10, -4 }, { -2897, 10, -4 }, { 1137, 10, -3 }, { 11307, 10, -4 }, { -10299, 10, -4 }, { -10156, 10, -4 }, { 10448, 10, -4 }, { 10533, 10, -4 }, { -12168, 10, -4 }, { -11726, 10, -4 }, { -8909, 10, -4 }, { 4049, 10, -4 }, { -9349, 10, -4 }, { 7318, 10, -4 } }, z { { -3, 10, -3 }, { -115, 10, -4 }, { 113, 10, -4 }, { 33, 10, -4 }, { 28, 10, -4 }, { -27, 10, -4 }, { -96, 10, -4 }, { 95, 10, -4 }, { -8797, 10, -4 }, { 8909, 10, -4 }, { -8774, 10, -4 }, { 8934, 10, -4 }, { 8858, 10, -4 }, { -885, 10, -3 }, { 8562, 10, -4 }, { -9076, 10, -4 }, { 9219, 10, -4 }, { -58, 10, -4 }, { -8721, 10, -4 }, { 8323, 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 "00001FC600000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 136258, 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 { "11062470 55 18410575093258301249", "14325111 11 18410575093258340230", "190213 19 16415482657414468846", "20719005 15 18410575093511599787", "5460574 1 9295290538382117028" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14703, 10, -2 }, { 783, 10, -2 }, { 75, 10, -2 }, { 58, 10, -2 }, { 35, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 49, 10, -2 }, { -2, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { 0, 10, 0 }, { -1, 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 { 256313, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 98, 10, 0 } } } } }, 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 { 5, 39, 20, 40, 37, 47, 54, 6, 15, 9, 42, 38, 53, 8, 48, 58, 1, 56, 41, 36, 4, 13, 10, 52, 17, 3, 31, 22, 34, 23, 27, 21, 14, 49, 2, 18, 30, 46, 11, 28, 7, 33, 25, 19, 35, 57, 50, 51, 26, 12, 29, 55, 45, 44, 43, 16, 24, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.56", "2 -0.56", "20 0.4", "3 -0.68", "4 0.28", "5 0.28", "6 0.28", "7 0.28", "8 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 { 5, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor" } } }, 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 } } }