PC-Compounds ::= { { id { id cid 1000 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10 }, aid2 { 3, 19, 5, 20, 21, 4, 5, 11, 6, 7, 12, 13, 8, 14, 9, 15, 10, 16, 10, 17, 18 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 11, parity any, type tetrahedral } }, 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 { { 17669, 10, -4 }, { 36056, 10, -4 }, { 13578, 10, -4 }, { -1104, 10, -4 }, { 21706, 10, -4 }, { -7283, 10, -4 }, { -8656, 10, -4 }, { -21014, 10, -4 }, { -22387, 10, -4 }, { -28565, 10, -4 }, { 15736, 10, -4 }, { 19849, 10, -4 }, { 18655, 10, -4 }, { -1626, 10, -4 }, { -3959, 10, -4 }, { -25822, 10, -4 }, { -28267, 10, -4 }, { -39255, 10, -4 }, { 26857, 10, -4 }, { 39203, 10, -4 }, { 41068, 10, -4 } }, y { { 12709, 10, -4 }, { -4922, 10, -4 }, { -471, 10, -4 }, { -436, 10, -4 }, { -4909, 10, -4 }, { 11066, 10, -4 }, { -11903, 10, -4 }, { 11101, 10, -4 }, { -1187, 10, -3 }, { -367, 10, -4 }, { -7038, 10, -4 }, { 188, 10, -3 }, { -14961, 10, -4 }, { 20095, 10, -4 }, { -20934, 10, -4 }, { 20046, 10, -4 }, { -20801, 10, -4 }, { -344, 10, -4 }, { 12104, 10, -4 }, { 4585, 10, -4 }, { -7931, 10, -4 } }, z { { 8744, 10, -4 }, { -4719, 10, -4 }, { 4853, 10, -4 }, { 2222, 10, -4 }, { -7471, 10, -4 }, { -2686, 10, -4 }, { 4674, 10, -4 }, { -5142, 10, -4 }, { 2217, 10, -4 }, { -2691, 10, -4 }, { 13379, 10, -4 }, { -15881, 10, -4 }, { -10589, 10, -4 }, { -4819, 10, -4 }, { 8481, 10, -4 }, { -8995, 10, -4 }, { 4118, 10, -4 }, { -4613, 10, -4 }, { 11859, 10, -4 }, { -2836, 10, -4 }, { -1307, 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 "000003E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 202612, 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 { "12716758 59 18334573542543068595", "12897270 3 18407476660911934463", "12932741 1 18341604936461239345", "12932764 1 18334570243976504339", "13024252 1 16660371380790477067", "15219456 202 18271522104262248280", "15775835 57 17968659298313281213", "16945 1 18114172051910095785", "19973954 147 18340484559951216609", "20201158 50 18201441346152685398", "20645464 45 18269257092833651184", "20871998 22 17830182655353020507", "21040471 1 18115857517262387857", "23235685 24 18113616746882449405", "23552423 10 18041560346565932691", "23559900 14 18339920395524227298", "2748010 2 18117833533036414231", "29004967 10 17418094312591905122", "369184 2 11527946729494111455", "5084963 1 18408606963265743921", "8030462 33 17894900832880827211" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19494, 10, -2 }, { 454, 10, -2 }, { 133, 10, -2 }, { 83, 10, -2 }, { 237, 10, -2 }, { 6, 10, -2 }, { 1, 10, -2 }, { -46, 10, -2 }, { -89, 10, -2 }, { -53, 10, -2 }, { 9, 10, -2 }, { 28, 10, -2 }, { 5, 10, -2 }, { 48, 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 { 396483, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1135, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 6, 5, 2, 3 } } } } }, 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 -0.68", "10 -0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.4", "2 -0.99", "20 0.36", "21 0.36", "3 0.42", "4 -0.14", "5 0.27", "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 { "5", "1 1 acceptor", "1 1 donor", "1 2 cation", "1 2 donor", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }