PC-Compounds ::= { { id { id cid 780 }, 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, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11 }, aid2 { 7, 18, 9, 19, 12, 20, 12, 6, 7, 8, 12, 13, 14, 10, 9, 15, 11, 11, 16, 17 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 { { -4895, 10, -4 }, { 29512, 10, -4 }, { -37117, 10, -4 }, { -21433, 10, -4 }, { -943, 10, -4 }, { -15027, 10, -4 }, { 3508, 10, -4 }, { 7793, 10, -4 }, { 2098, 10, -3 }, { 16695, 10, -4 }, { 25431, 10, -4 }, { -24505, 10, -4 }, { -18828, 10, -4 }, { -15371, 10, -4 }, { 4329, 10, -4 }, { 20298, 10, -4 }, { 35693, 10, -4 }, { -65, 10, -4 }, { 24774, 10, -4 }, { -4326, 10, -3 } }, y { { 23984, 10, -4 }, { -19066, 10, -4 }, { -7273, 10, -4 }, { -5558, 10, -4 }, { 588, 10, -4 }, { -1537, 10, -4 }, { 13264, 10, -4 }, { -10279, 10, -4 }, { -8468, 10, -4 }, { 15074, 10, -4 }, { 4208, 10, -4 }, { -4938, 10, -4 }, { 7369, 10, -4 }, { -9753, 10, -4 }, { -2017, 10, -3 }, { 24894, 10, -4 }, { 5681, 10, -4 }, { 31898, 10, -4 }, { -27042, 10, -4 }, { -9468, 10, -4 } }, z { { 1323, 10, -4 }, { -253, 10, -4 }, { 2389, 10, -4 }, { -13936, 10, -4 }, { 4732, 10, -4 }, { 9213, 10, -4 }, { 984, 10, -4 }, { 4312, 10, -4 }, { 142, 10, -4 }, { -3186, 10, -4 }, { -3608, 10, -4 }, { -211, 10, -3 }, { 14349, 10, -4 }, { 16477, 10, -4 }, { 7211, 10, -4 }, { -6136, 10, -4 }, { -6862, 10, -4 }, { -1614, 10, -4 }, { 267, 10, -3 }, { -4938, 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 "0000030C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 237877, 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 { 30504, 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 { "11031198 65 18116724099754726757", "11206711 2 18189065200510410116", "12932764 1 17775286105461781017", "14128692 85 18343303634966291210", "15477762 27 18339079418724820783", "16945 1 18336837488824966712", "17844478 74 17603591854615739817", "20201158 50 18187085091400441834", "20645477 70 18409726283768512087", "20653085 51 15068915100525707294", "20871998 184 17984982587983703598", "21501502 16 18265341616485457848", "22802520 49 17968361369491076365", "23552423 10 18188497869568994848", "2748010 2 18265331716532976116", "528886 8 18338799038642699176", "63268167 104 18339645641205763097", "77492 1 17845948410796519027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22348, 10, -2 }, { 446, 10, -2 }, { 183, 10, -2 }, { 86, 10, -2 }, { 225, 10, -2 }, { 65, 10, -2 }, { 11, 10, -2 }, { -189, 10, -2 }, { 58, 10, -2 }, { -101, 10, -2 }, { -3, 10, -2 }, { 38, 10, -2 }, { -7, 10, -2 }, { -19, 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 { 468274, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 126, 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 "2010.05.05" }, value ivec { 1, 6, 3, 5, 2, 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 { "18", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.66", "15 0.15", "16 0.15", "17 0.15", "18 0.45", "19 0.45", "2 -0.53", "20 0.5", "3 -0.65", "4 -0.57", "5 -0.14", "6 0.2", "7 0.08", "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 { "6", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 12 anion", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 12, 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 17 } } }