PC-Compounds ::= { { id { id cid 3063228 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, n, n, n, n, n, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8 }, aid2 { 8, 10, 7, 9, 9, 15, 16, 9, 17, 18, 10, 19, 20, 10, 21, 8, 11, 12, 13, 14 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -1389, 10, -3 }, { 15364, 10, -4 }, { 3489, 10, -3 }, { 36176, 10, -4 }, { -39075, 10, -4 }, { -33932, 10, -4 }, { 8864, 10, -4 }, { -5867, 10, -4 }, { 28029, 10, -4 }, { -30559, 10, -4 }, { 13315, 10, -4 }, { 992, 10, -3 }, { -695, 10, -3 }, { -10796, 10, -4 }, { 30234, 10, -4 }, { 44775, 10, -4 }, { 45999, 10, -4 }, { 32747, 10, -4 }, { -48916, 10, -4 }, { -35792, 10, -4 }, { -4397, 10, -3 } }, y { { 4336, 10, -4 }, { 1037, 10, -4 }, { 13403, 10, -4 }, { -5811, 10, -4 }, { 12034, 10, -4 }, { -836, 10, -3 }, { -10777, 10, -4 }, { -10444, 10, -4 }, { 2521, 10, -4 }, { 2061, 10, -4 }, { -1988, 10, -3 }, { -11157, 10, -4 }, { -10378, 10, -4 }, { -194, 10, -2 }, { 20454, 10, -4 }, { 14702, 10, -4 }, { -3662, 10, -4 }, { -14334, 10, -4 }, { 11819, 10, -4 }, { 19965, 10, -4 }, { -7857, 10, -4 } }, z { { 5291, 10, -4 }, { -3292, 10, -4 }, { -5638, 10, -4 }, { 6555, 10, -4 }, { 3912, 10, -4 }, { -6833, 10, -4 }, { 2236, 10, -4 }, { -1517, 10, -4 }, { -784, 10, -4 }, { 7, 10, -3 }, { -1962, 10, -4 }, { 13152, 10, -4 }, { -12418, 10, -4 }, { 2406, 10, -4 }, { -11247, 10, -4 }, { -3779, 10, -4 }, { 7893, 10, -4 }, { 1084, 10, -3 }, { 1471, 10, -4 }, { 9315, 10, -4 }, { -889, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002EBDBC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 215064, 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 { 30542, 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 18187366519364536217", "12162725 195 18408885139607337985", "12932764 1 16443057309543501962", "14325111 11 18410857663504530347", "15775835 57 18410578387545884981", "170605 34 18335704931444651578", "18186145 218 18186802469736021894", "190213 19 14620793812240165539", "20281407 28 9511463311964151007", "20711983 171 18343304768568645196", "21293036 1 17489869362222102971", "22485316 2 9799690381054179419", "23402539 116 17846488219381707828", "449060 50 15719684237748336886", "528716 315 17489873747768710561" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 18474, 10, -2 }, { 747, 10, -2 }, { 123, 10, -2 }, { 75, 10, -2 }, { 24, 10, -2 }, { 5, 10, -2 }, { -2, 10, -2 }, { 206, 10, -2 }, { 19, 10, -2 }, { 2, 10, -2 }, { 5, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { -74, 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 { 332773, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1188, 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 { 2, 31, 29, 1, 17, 27, 43, 18, 35, 4, 11, 39, 24, 12, 34, 3, 7, 44, 16, 9, 45, 41, 5, 20, 8, 15, 40, 22, 6, 42, 33, 10, 38, 21, 25, 36, 23, 32, 26, 37, 30, 19, 13, 28, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.37", "10 0.64", "15 0.4", "16 0.4", "17 0.4", "18 0.4", "19 0.4", "2 -0.7", "20 0.4", "21 0.4", "3 -0.85", "4 -0.85", "5 -0.85", "6 -0.85", "7 0.25", "8 0.23", "9 0.55" } }, { 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 { 4, 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 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "3 5 6 10 cation", "4 2 3 4 9 cation" } } }, 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 2 } } }