PC-Compounds ::= { { id { id cid 121051 }, 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 { o, o, 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, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 13, 13 }, aid2 { 11, 26, 12, 5, 12, 20, 5, 6, 14, 15, 16, 17, 7, 8, 9, 18, 10, 19, 11, 21, 11, 22, 13, 23, 24, 25 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, 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, 25, 26 }, conformers { { x { { 41141, 10, -4 }, { -38933, 10, -4 }, { -20584, 10, -4 }, { -6745, 10, -4 }, { -16695, 10, -4 }, { 591, 10, -3 }, { 705, 10, -3 }, { 1661, 10, -3 }, { 18889, 10, -4 }, { 28451, 10, -4 }, { 2959, 10, -3 }, { -31379, 10, -4 }, { -33305, 10, -4 }, { -1137, 10, -3 }, { -4521, 10, -4 }, { -12312, 10, -4 }, { -25662, 10, -4 }, { -1186, 10, -4 }, { 15841, 10, -4 }, { -15037, 10, -4 }, { 19652, 10, -4 }, { 36749, 10, -4 }, { -40971, 10, -4 }, { -36486, 10, -4 }, { -23962, 10, -4 }, { 40171, 10, -4 } }, y { { -12736, 10, -4 }, { 323, 10, -4 }, { 299, 10, -4 }, { 15779, 10, -4 }, { 14237, 10, -4 }, { 8243, 10, -4 }, { -4971, 10, -4 }, { 14409, 10, -4 }, { -1202, 10, -3 }, { 7361, 10, -4 }, { -5855, 10, -4 }, { -5329, 10, -4 }, { -1974, 10, -3 }, { 1243, 10, -3 }, { 26428, 10, -4 }, { 17638, 10, -4 }, { 20201, 10, -4 }, { -9896, 10, -4 }, { 24694, 10, -4 }, { -535, 10, -3 }, { -22306, 10, -4 }, { 12216, 10, -4 }, { -24278, 10, -4 }, { -20326, 10, -4 }, { -25282, 10, -4 }, { -2171, 10, -3 } }, z { { -2788, 10, -4 }, { 684, 10, -3 }, { -7454, 10, -4 }, { 5983, 10, -4 }, { -5594, 10, -4 }, { 3662, 10, -4 }, { 7978, 10, -4 }, { -2824, 10, -4 }, { 581, 10, -3 }, { -4994, 10, -4 }, { -677, 10, -4 }, { -1023, 10, -4 }, { -4919, 10, -4 }, { 1536, 10, -3 }, { 7415, 10, -4 }, { -15038, 10, -4 }, { -3603, 10, -4 }, { 13079, 10, -4 }, { -6253, 10, -4 }, { -13823, 10, -4 }, { 9229, 10, -4 }, { -10056, 10, -4 }, { 1423, 10, -4 }, { -15365, 10, -4 }, { -3627, 10, -4 }, { 837, 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 "0001D8DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 225778, 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 { "11769659 78 18410288112202134460", "11806522 49 18409445904050159568", "12162725 195 9151181947782196765", "12897270 3 17895187805405146653", "13705890 14 18334010588679749844", "14128692 85 18410290294172309696", "15375462 189 18409450297522193875", "18186145 218 17385721417589424755", "19422 9 18342462590254471045", "20281407 28 18412823612070569193", "20281475 54 18341332283700665677", "20645477 70 18338789113400734615", "21634736 98 18337110184730346854", "21713013 43 17967806189339423087", "221490 88 18262244429420890682", "22485316 2 18343017830715378133", "23402539 116 16443342023426531988", "23402655 69 18187082823599817340", "2871803 45 18187354485093338031", "449060 23 18412545396678585295", "83771 10 18409731772509375721", "8809292 202 18260553341693112435", "94968 8 18265890453060312967" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25081, 10, -2 }, { 67, 10, -1 }, { 184, 10, -2 }, { 86, 10, -2 }, { 179, 10, -2 }, { 1, 10, -1 }, { 4, 10, -2 }, { 317, 10, -2 }, { -8, 10, -1 }, { 27, 10, -2 }, { -11, 10, -2 }, { 11, 10, -2 }, { -2, 10, -2 }, { -34, 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 { 510026, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1458, 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, 3, 6, 12, 8, 5, 13, 2, 15, 11, 7, 10, 4, 9, 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 { "19", "1 -0.53", "10 -0.15", "11 0.08", "12 0.57", "13 0.06", "18 0.15", "19 0.15", "2 -0.57", "20 0.37", "21 0.15", "22 0.15", "26 0.45", "3 -0.73", "4 0.14", "5 0.3", "6 -0.14", "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 { 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 { "4", "1 1 donor", "1 2 acceptor", "1 3 donor", "6 6 7 8 9 10 11 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 4 } } }