PC-Compounds ::= { { id { id cid 40539 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10 }, aid2 { 6, 13, 12, 20, 11, 12, 13, 9, 11, 10, 17, 18, 11, 13, 19, 10, 14, 15, 12, 16 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 9, bottom 12, below 16, parity clockwise, 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 }, conformers { { x { { -15004, 10, -4 }, { 13036, 10, -4 }, { -4152, 10, -4 }, { 29649, 10, -4 }, { -35952, 10, -4 }, { -5168, 10, -4 }, { 30051, 10, -4 }, { -22518, 10, -4 }, { 7137, 10, -4 }, { 17557, 10, -4 }, { -9922, 10, -4 }, { 20901, 10, -4 }, { -25614, 10, -4 }, { 10907, 10, -4 }, { 4934, 10, -4 }, { 14009, 10, -4 }, { 36615, 10, -4 }, { 28318, 10, -4 }, { -28573, 10, -4 }, { 15245, 10, -4 } }, y { { -11817, 10, -4 }, { 7851, 10, -4 }, { 19382, 10, -4 }, { 11423, 10, -4 }, { -7558, 10, -4 }, { -3471, 10, -4 }, { -15574, 10, -4 }, { 9137, 10, -4 }, { -9641, 10, -4 }, { -976, 10, -3 }, { 9492, 10, -4 }, { 4178, 10, -4 }, { -3642, 10, -4 }, { -3717, 10, -4 }, { -19764, 10, -4 }, { -15753, 10, -4 }, { -1657, 10, -3 }, { -25001, 10, -4 }, { 17176, 10, -4 }, { 16839, 10, -4 } }, z { { 58, 10, -4 }, { -16634, 10, -4 }, { 10445, 10, -4 }, { -1603, 10, -4 }, { -8299, 10, -4 }, { 586, 10, -3 }, { 3741, 10, -4 }, { 59, 10, -3 }, { 10071, 10, -4 }, { -1123, 10, -4 }, { 614, 10, -3 }, { -6163, 10, -4 }, { -3083, 10, -4 }, { 18498, 10, -4 }, { 13635, 10, -4 }, { -9594, 10, -4 }, { -3997, 10, -4 }, { 721, 10, -3 }, { -59, 10, -3 }, { -19882, 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 "00009E5B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 157107, 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 { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12897270 3 18271814552743068126", "15775835 57 18262813877485958908", "16945 1 18189346821130977589", "18186145 218 17748824090507512371", "20653085 51 17022907830683829653", "20711985 344 17630634256763961233", "228727 97 18269853028183508176", "23552423 10 18266177236479574947", "23557571 272 17561079168439000338", "29004967 10 14476956757577576658", "5084963 1 18113624443310914842", "59915604 170 18335421330332308241", "63268167 104 17967822613204191604", "8030462 33 18336562559251645734" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22324, 10, -2 }, { 469, 10, -2 }, { 158, 10, -2 }, { 106, 10, -2 }, { 84, 10, -2 }, { 23, 10, -2 }, { 15, 10, -2 }, { -89, 10, -2 }, { 114, 10, -2 }, { -41, 10, -2 }, { -29, 10, -2 }, { -1, 10, -1 }, { 2, 10, -1 }, { -68, 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 { 456148, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1296, 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, 18, 16, 21, 24, 20, 6, 25, 9, 13, 27, 11, 22, 2, 5, 26, 19, 12, 8, 23, 7, 4, 14, 15, 10, 28, 3, 17 } } } } }, 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 -0.19", "10 0.33", "11 0.69", "12 0.66", "13 0.78", "17 0.36", "18 0.36", "19 0.37", "2 -0.65", "20 0.5", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.32", "7 -0.99", "8 -0.49", "9 0.3" } }, { 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 { 3, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "3 2 4 12 anion", "5 1 6 8 11 13 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }