PC-Compounds ::= { { id { id cid 1355 }, 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, 25, 26 }, element { cl, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13 }, aid2 { 11, 4, 5, 8, 6, 7, 22, 6, 14, 15, 7, 16, 17, 18, 19, 20, 21, 9, 10, 11, 23, 12, 24, 13, 13, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 25, 26 }, conformers { { x { { 3733, 10, -3 }, { -9972, 10, -4 }, { -38326, 10, -4 }, { -15914, 10, -4 }, { -18742, 10, -4 }, { -29533, 10, -4 }, { -32268, 10, -4 }, { 3872, 10, -4 }, { 12827, 10, -4 }, { 9278, 10, -4 }, { 26624, 10, -4 }, { 23075, 10, -4 }, { 31748, 10, -4 }, { -16989, 10, -4 }, { -953, 10, -3 }, { -14262, 10, -4 }, { -20222, 10, -4 }, { -28282, 10, -4 }, { -34243, 10, -4 }, { -38996, 10, -4 }, { -31106, 10, -4 }, { -47267, 10, -4 }, { 8915, 10, -4 }, { 2834, 10, -4 }, { 27069, 10, -4 }, { 42476, 10, -4 } }, y { { 19276, 10, -4 }, { -494, 10, -4 }, { 2569, 10, -4 }, { 931, 10, -3 }, { -11527, 10, -4 }, { 13926, 10, -4 }, { -6172, 10, -4 }, { -2471, 10, -4 }, { 8131, 10, -4 }, { -1513, 10, -3 }, { 6154, 10, -4 }, { -17107, 10, -4 }, { -6465, 10, -4 }, { 4746, 10, -4 }, { 18141, 10, -4 }, { -17193, 10, -4 }, { -18403, 10, -4 }, { 19961, 10, -4 }, { 20363, 10, -4 }, { -14596, 10, -4 }, { -743, 10, -4 }, { 6007, 10, -4 }, { 17982, 10, -4 }, { -23629, 10, -4 }, { -26925, 10, -4 }, { -8153, 10, -4 } }, z { { 4728, 10, -4 }, { 287, 10, -4 }, { -983, 10, -4 }, { -8901, 10, -4 }, { 4356, 10, -4 }, { -3725, 10, -4 }, { 9047, 10, -4 }, { -249, 10, -4 }, { 2209, 10, -4 }, { -3273, 10, -4 }, { 1666, 10, -4 }, { -3816, 10, -4 }, { -1346, 10, -4 }, { -18826, 10, -4 }, { -10077, 10, -4 }, { 12613, 10, -4 }, { -407, 10, -3 }, { 5354, 10, -4 }, { -11233, 10, -4 }, { 10993, 10, -4 }, { 18512, 10, -4 }, { 2511, 10, -4 }, { 4693, 10, -4 }, { -538, 10, -3 }, { -6189, 10, -4 }, { -1809, 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 "0000054B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 373298, 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 { 25374, 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 18408882906282645741", "107287 299 18272655662016508846", "10980938 120 18272368689571265114", "11031198 65 18272933838495350484", "11132069 177 18114461249022019181", "11471102 20 18343018874365907916", "11543360 7 14045460124117644064", "12932764 1 18413112761816338246", "13296908 3 18187089442313127899", "14026960 21 18118406374062726060", "14144814 61 18410013204325313057", "14325111 11 18410292514469733772", "14415576 193 18410858767664722380", "15219456 202 18409167705489839608", "15775835 57 18059574740875354124", "16945 1 18190463946588498070", "17844478 74 18261683605513119577", "18175812 5 18335140886137251038", "18186145 218 17988933305272101440", "19049666 15 18118683223200844703", "200 152 17988915657404320239", "20201158 50 18338800013690264219", "20279233 1 18334295361880120379", "20528008 55 18335419063027367119", "20645477 56 18187365377204260317", "20645477 70 18200871781738651431", "20671657 53 17914064092551298374", "20715346 28 18334298656056654943", "21501502 16 18340760520189854231", "21524375 3 18126842931477954138", "21639500 275 18060126665663752200", "21730867 7 18411703188225767514", "22854114 111 18341893000244816696", "22943178 12 18334577914835638987", "23402539 116 18042394897857140899", "23402655 69 18272080553248303053", "23557571 272 17676487211683563237", "23559900 14 17968380044135602830", "2748010 2 18335703818968760478", "449060 50 18411422851357543489", "5104073 3 18408043992048438193", "6333449 129 18260547793006393655", "69090 78 18411695479065777199", "7364860 26 18343302531502717454", "77492 1 16630525107299628047", "8809292 202 18188217515283765258" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25944, 10, -2 }, { 673, 10, -2 }, { 182, 10, -2 }, { 81, 10, -2 }, { 124, 10, -2 }, { 5, 10, -2 }, { -1, 10, -2 }, { 196, 10, -2 }, { -73, 10, -2 }, { -114, 10, -2 }, { 6, 10, -2 }, { 25, 10, -2 }, { 3, 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 { 529387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1505, 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, 4, 3, 5, 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 { "18", "1 -0.18", "10 -0.15", "11 0.18", "12 -0.15", "13 -0.15", "2 -0.84", "22 0.36", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.9", "4 0.37", "5 0.37", "6 0.27", "7 0.27", "8 0.1", "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 { 22, 10, -1 } }, { 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 { "5", "1 2 cation", "1 3 cation", "1 3 donor", "6 2 3 4 5 6 7 rings", "6 8 9 10 11 12 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 } } }