PC-Compounds ::= { { id { id cid 11487 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, element { n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13 }, aid2 { 2, 3, 14, 4, 6, 5, 7, 8, 15, 9, 16, 10, 17, 11, 18, 12, 19, 13, 20, 12, 21, 13, 22, 23, 24 }, order { single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, 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, 23, 24 }, conformers { { x { { 1, 10, -4 }, { -12911, 10, -4 }, { 12895, 10, -4 }, { -2364, 10, -3 }, { 23638, 10, -4 }, { -14951, 10, -4 }, { 14958, 10, -4 }, { -36411, 10, -4 }, { 3641, 10, -3 }, { -2772, 10, -3 }, { 27728, 10, -4 }, { -3845, 10, -3 }, { 38453, 10, -4 }, { -6, 10, -4 }, { -22176, 10, -4 }, { 22174, 10, -4 }, { -6827, 10, -4 }, { 6839, 10, -4 }, { -44765, 10, -4 }, { 44761, 10, -4 }, { -29321, 10, -4 }, { 29333, 10, -4 }, { -48395, 10, -4 }, { 48398, 10, -4 } }, y { { -10403, 10, -4 }, { -4737, 10, -4 }, { -4746, 10, -4 }, { -11518, 10, -4 }, { -11518, 10, -4 }, { 7649, 10, -4 }, { 7647, 10, -4 }, { -5913, 10, -4 }, { -5913, 10, -4 }, { 13255, 10, -4 }, { 13252, 10, -4 }, { 6473, 10, -4 }, { 6471, 10, -4 }, { -20565, 10, -4 }, { -21172, 10, -4 }, { -2117, 10, -3 }, { 13053, 10, -4 }, { 13052, 10, -4 }, { -11193, 10, -4 }, { -11191, 10, -4 }, { 22876, 10, -4 }, { 22872, 10, -4 }, { 10833, 10, -4 }, { 1083, 10, -3 } }, z { { 7, 10, -4 }, { -301, 10, -4 }, { 307, 10, -4 }, { 5483, 10, -4 }, { -5487, 10, -4 }, { -6381, 10, -4 }, { 639, 10, -3 }, { 5188, 10, -4 }, { -5198, 10, -4 }, { -6677, 10, -4 }, { 6679, 10, -4 }, { -893, 10, -4 }, { 885, 10, -4 }, { -3, 10, -4 }, { 1026, 10, -3 }, { -10269, 10, -4 }, { -11161, 10, -4 }, { 11178, 10, -4 }, { 9691, 10, -4 }, { -9708, 10, -4 }, { -11456, 10, -4 }, { 11459, 10, -4 }, { -1134, 10, -4 }, { 1121, 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 "00002CDF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 502761, 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 { "10608611 8 18410852165888570560", "11031198 65 18202566193913573948", "11132069 177 18113899368689378549", "11471102 20 18202845452787379904", "11615757 297 17704075109464979531", "12654215 9 18343579621349356880", "12932764 1 18410852165888622534", "13296908 3 18411136939405146978", "14144814 61 18040431075183557443", "14325111 11 18410291414958099495", "15219456 202 18412826888787581710", "15653759 3 18261112980162951080", "17844478 74 18408609175189771193", "18175812 5 18410857672242171263", "18186145 218 18202571665570195970", "200 152 17632852032236825327", "20201158 50 18343302543875857862", "20279233 1 18410573989446593826", "20528008 55 18408600366549366239", "20645477 70 17988646246679969294", "23402539 116 18114453543813695502", "23402655 69 18060417993221638772", "23559900 14 18260547775605244766", "4028521 119 18261663788813779437", "474 4 15911613943905547066", "6333449 129 18335136497213424295", "69090 78 18343578568840036311", "7364860 26 18117833300739708026", "74978 22 15697706116536445606", "77492 1 15769777948385756491", "81228 2 17692796503760752746" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26255, 10, -2 }, { 77, 10, -1 }, { 14, 10, -1 }, { 83, 10, -2 }, { 0, 10, 0 }, { 9, 10, -2 }, { 0, 10, 0 }, { 87, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 7, 10, -2 }, { 94, 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 { 562307, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1446, 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, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.6", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.4", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 0.1", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 0.1", "4 -0.15", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 1 cation", "1 1 donor", "6 2 4 6 8 10 12 rings", "6 3 5 7 9 11 13 rings" } } }, count { heavy-atom 13, 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 } } }