PC-Compounds ::= { { id { id cid 196 }, 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, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 9, 19, 10, 20, 9, 10, 6, 7, 11, 12, 8, 13, 14, 9, 15, 16, 10, 17, 18 }, order { single, single, single, single, double, double, 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 { { 41961, 10, -4 }, { -42399, 10, -4 }, { 33866, 10, -4 }, { -33089, 10, -4 }, { 6716, 10, -4 }, { -6914, 10, -4 }, { 1837, 10, -3 }, { -18559, 10, -4 }, { 31915, 10, -4 }, { -31865, 10, -4 }, { 732, 10, -3 }, { 7613, 10, -4 }, { -7655, 10, -4 }, { -7576, 10, -4 }, { 17937, 10, -4 }, { 17609, 10, -4 }, { -17779, 10, -4 }, { -18368, 10, -4 }, { 50773, 10, -4 }, { -50973, 10, -4 } }, y { { -8576, 10, -4 }, { 7958, 10, -4 }, { 12615, 10, -4 }, { -12748, 10, -4 }, { 3719, 10, -4 }, { -3294, 10, -4 }, { -6184, 10, -4 }, { 6535, 10, -4 }, { 542, 10, -4 }, { -567, 10, -4 }, { 9981, 10, -4 }, { 10494, 10, -4 }, { -9245, 10, -4 }, { -10371, 10, -4 }, { -12338, 10, -4 }, { -12728, 10, -4 }, { 1259, 10, -3 }, { 13156, 10, -4 }, { -428, 10, -3 }, { 319, 10, -3 } }, z { { 801, 10, -4 }, { 546, 10, -4 }, { -96, 10, -4 }, { -47, 10, -4 }, { -311, 10, -4 }, { -76, 10, -3 }, { -352, 10, -4 }, { -43, 10, -4 }, { 33, 10, -4 }, { 229, 10, -4 }, { 868, 10, -3 }, { -8894, 10, -4 }, { -9949, 10, -4 }, { 7603, 10, -4 }, { -9408, 10, -4 }, { 8405, 10, -4 }, { 9053, 10, -4 }, { -8768, 10, -4 }, { 1162, 10, -4 }, { 599, 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 "000000C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 46594, 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 { 35639, 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 18334576836851471781", "12932764 1 17385711496035629324", "14325111 11 18410856576819665262", "18186145 218 17967246503244147974", "190213 19 17489591155726008530", "20645477 70 18271526390407897630", "20719005 15 18410575085027127747", "22485316 2 18408881836761728082", "23402539 116 18340759382028418918" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 18232, 10, -2 }, { 843, 10, -2 }, { 107, 10, -2 }, { 58, 10, -2 }, { 4, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { -22, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 34073, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1131, 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, 31, 23, 28, 15, 33, 6, 32, 5, 22, 8, 4, 16, 7, 30, 10, 26, 12, 17, 24, 14, 3, 13, 9, 27, 20, 2, 19, 21, 11, 25, 18, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.65", "10 0.66", "19 0.5", "2 -0.65", "20 0.5", "3 -0.57", "4 -0.57", "7 0.06", "8 0.06", "9 0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 3 9 anion", "3 2 4 10 anion", "4 5 6 7 8 hydrophobe" } } }, count { heavy-atom 10, 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 } } }