PC-Compounds ::= { { id { id cid 447196 }, 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 { i, o, o, o, o, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 14 }, aid2 { 14, 13, 23, 11, 13, 15, 9, 11, 12, 10, 20, 21, 11, 15, 22, 10, 16, 17, 13, 18, 14, 19, 15 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 7, top 9, bottom 13, below 18, 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 { { 37127, 10, -4 }, { -16091, 10, -4 }, { -6273, 10, -4 }, { -33815, 10, -4 }, { 36503, 10, -4 }, { 407, 10, -4 }, { -34765, 10, -4 }, { 15038, 10, -4 }, { -12388, 10, -4 }, { -21899, 10, -4 }, { 2303, 10, -4 }, { 10432, 10, -4 }, { -24771, 10, -4 }, { 22601, 10, -4 }, { 25589, 10, -4 }, { -1687, 10, -3 }, { -10688, 10, -4 }, { -17764, 10, -4 }, { 7823, 10, -4 }, { -40711, 10, -4 }, { -33356, 10, -4 }, { 16743, 10, -4 }, { -17993, 10, -4 } }, y { { -21423, 10, -4 }, { 4632, 10, -4 }, { 1904, 10, -3 }, { 10234, 10, -4 }, { 10967, 10, -4 }, { -3118, 10, -4 }, { -15706, 10, -4 }, { 14778, 10, -4 }, { -8768, 10, -4 }, { -10575, 10, -4 }, { 10759, 10, -4 }, { -11886, 10, -4 }, { 2463, 10, -4 }, { -7983, 10, -4 }, { 6588, 10, -4 }, { -1936, 10, -4 }, { -18281, 10, -4 }, { -17719, 10, -4 }, { -22415, 10, -4 }, { -17845, 10, -4 }, { -24526, 10, -4 }, { 24792, 10, -4 }, { 13042, 10, -4 } }, z { { 5905, 10, -4 }, { 18218, 10, -4 }, { -9897, 10, -4 }, { 5211, 10, -4 }, { 4751, 10, -4 }, { -698, 10, -3 }, { -3942, 10, -4 }, { -2581, 10, -4 }, { -11119, 10, -4 }, { 721, 10, -4 }, { -6754, 10, -4 }, { -335, 10, -3 }, { 7972, 10, -4 }, { 631, 10, -4 }, { 1211, 10, -4 }, { -18454, 10, -4 }, { -16325, 10, -4 }, { 7941, 10, -4 }, { -3877, 10, -4 }, { 4059, 10, -4 }, { -8854, 10, -4 }, { -2303, 10, -4 }, { 22895, 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 "0006D2DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 243873, 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 { 50804, 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 { "11471102 22 18187653547617812272", "12202030 40 16805900570552413827", "12251169 10 18270964522822872018", "12346645 44 18129659841592621984", "12382932 28 18343023280696495953", "13296909 8 17202750536518183471", "13583140 156 14764045845350640118", "13839132 238 16629426686662188505", "15375462 189 18042403526441385146", "15375462 478 18130787910194367615", "15775835 57 18201727266214734665", "16945 1 18187366583910326236", "200 152 18129648816443475551", "20711983 138 17313679134920048778", "20711985 344 16879054248913077020", "21501502 16 18411136918172962182", "22445834 79 18341048613779564302", "23402539 116 18270954628030663877", "23557571 272 15769506425439121039", "2748010 2 18191848069025461364", "63268167 104 18411135869963532560", "81228 2 17313658235646714124" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28221, 10, -2 }, { 626, 10, -2 }, { 205, 10, -2 }, { 11, 10, -1 }, { 14, 10, -1 }, { 2, 10, -2 }, { 25, 10, -2 }, { -235, 10, -2 }, { 167, 10, -2 }, { 9, 10, -1 }, { -2, 10, -1 }, { -53, 10, -2 }, { 2, 10, -2 }, { -43, 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 { 560349, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1701, 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 "2010.05.05" }, value ivec { 1, 11, 3, 6, 10, 8, 4, 5, 9, 2, 7 } } } } }, 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 -0.09", "10 0.33", "11 0.69", "12 -0.04", "13 0.66", "14 0.1", "15 0.62", "19 0.15", "2 -0.65", "20 0.36", "21 0.36", "22 0.37", "23 0.5", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.47", "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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "3 2 4 13 anion", "6 6 8 11 12 14 15 rings" } } }, count { heavy-atom 15, 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 } } }