PC-Compounds ::= { { id { id cid 439316 }, 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 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 13 }, aid2 { 11, 23, 11, 12, 14, 7, 20, 21, 7, 8, 15, 16, 11, 17, 9, 10, 12, 18, 13, 19, 14, 14, 22 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 6, bottom 11, below 17, 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, 21, 22, 23 }, conformers { { x { { 15519, 10, -4 }, { 31155, 10, -4 }, { -2517, 10, -3 }, { -38738, 10, -4 }, { 37215, 10, -4 }, { 13622, 10, -4 }, { 23701, 10, -4 }, { -403, 10, -4 }, { -5807, 10, -4 }, { -7822, 10, -4 }, { 24072, 10, -4 }, { -19672, 10, -4 }, { -20408, 10, -4 }, { -27264, 10, -4 }, { 16297, 10, -4 }, { 14206, 10, -4 }, { 21545, 10, -4 }, { -39, 10, -3 }, { -281, 10, -3 }, { 37603, 10, -4 }, { 39428, 10, -4 }, { -25742, 10, -4 }, { 15773, 10, -4 } }, y { { -11095, 10, -4 }, { -16256, 10, -4 }, { -18883, 10, -4 }, { -15, 10, -3 }, { 10443, 10, -4 }, { 10236, 10, -4 }, { 6879, 10, -4 }, { 6606, 10, -4 }, { -5249, 10, -4 }, { 16625, 10, -4 }, { -7938, 10, -4 }, { -8291, 10, -4 }, { 1489, 10, -3 }, { 2183, 10, -4 }, { 4803, 10, -4 }, { 20881, 10, -4 }, { 12472, 10, -4 }, { -12826, 10, -4 }, { 25993, 10, -4 }, { 20422, 10, -4 }, { 5723, 10, -4 }, { 22518, 10, -4 }, { -20665, 10, -4 } }, z { { 15042, 10, -4 }, { -567, 10, -4 }, { -7258, 10, -4 }, { 6484, 10, -4 }, { -2706, 10, -4 }, { -9446, 10, -4 }, { 1588, 10, -4 }, { -5558, 10, -4 }, { -8751, 10, -4 }, { 185, 10, -3 }, { 4952, 10, -4 }, { -4668, 10, -4 }, { 6021, 10, -4 }, { 3019, 10, -4 }, { -18626, 10, -4 }, { -12089, 10, -4 }, { 10767, 10, -4 }, { -14293, 10, -4 }, { 4116, 10, -4 }, { -4768, 10, -4 }, { -11471, 10, -4 }, { 11555, 10, -4 }, { 17182, 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 "0006B41400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 212143, 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 { 40662, 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 { "10857977 72 17417812885107923485", "12251169 10 18343582919346183016", "12932764 1 18410292523070607828", "13296908 3 17967529038924942973", "13538477 17 18413387652724079253", "14144814 61 18412829066378380725", "15076042 46 18199749150301842648", "15375462 189 18337392741901542689", "15669948 3 18131068268315797781", "15775835 57 18343589555012672264", "16945 1 18202285784120660965", "17804303 29 18057049012564166886", "19422 9 18337678520641095136", "20279233 1 16226041210579809057", "20361792 2 17458623376512345238", "20442098 301 18413102849200578526", "20510252 161 17917722249204170321", "20871998 184 17917714647138014447", "22445834 79 18335983082042529856", "23236772 104 18336827597161791192", "23463225 33 18411985749554936669", "23552423 10 18121781900693163789", "23598294 1 18059574745265507271", "2748010 2 17404020327485770095", "3312278 4 18337672039308637647", "369184 2 18413103953065208901", "7364860 26 18342460352824741516" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25966, 10, -2 }, { 566, 10, -2 }, { 174, 10, -2 }, { 1, 10, 0 }, { 71, 10, -2 }, { 18, 10, -2 }, { -9, 10, -2 }, { 72, 10, -2 }, { -76, 10, -2 }, { -3, 10, -2 }, { 3, 10, -2 }, { 8, 10, -2 }, { 13, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 539382, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1465, 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, 11, 14, 16, 15, 9, 4, 2, 13, 7, 5, 12, 8, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.65", "10 -0.15", "11 0.66", "12 0.56", "13 -0.14", "14 0.56", "18 0.15", "19 0.15", "2 -0.57", "20 0.36", "21 0.36", "22 0.15", "23 0.5", "3 -0.57", "4 -0.57", "5 -0.99", "6 0.14", "7 0.33", "8 -0.14", "9 -0.14" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 1 2 11 anion", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 14, 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 } } }