PC-Compound ::= { id { id cid 997 }, 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, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11 }, aid2 { 8, 12, 20, 12, 5, 6, 7, 8, 13, 14, 9, 15, 10, 16, 12, 11, 17, 11, 18, 19 }, order { double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 1181, 10, -3 }, { 36728, 10, -4 }, { 33766, 10, -4 }, { -878, 10, -3 }, { 5403, 10, -4 }, { -1555, 10, -3 }, { -15275, 10, -4 }, { 14935, 10, -4 }, { -28813, 10, -4 }, { -28539, 10, -4 }, { -35307, 10, -4 }, { 29623, 10, -4 }, { 7321, 10, -4 }, { 7481, 10, -4 }, { -10597, 10, -4 }, { -10108, 10, -4 }, { -34083, 10, -4 }, { -33596, 10, -4 }, { -45633, 10, -4 }, { 46385, 10, -4 } }, y { { -12941, 10, -4 }, { -9447, 10, -4 }, { 11458, 10, -4 }, { 4447, 10, -4 }, { 8539, 10, -4 }, { -267, 10, -3 }, { 7732, 10, -4 }, { -2143, 10, -4 }, { -65, 10, -2 }, { 39, 10, -2 }, { -3216, 10, -4 }, { 84, 10, -3 }, { 10288, 10, -4 }, { 17892, 10, -4 }, { -5307, 10, -4 }, { 13255, 10, -4 }, { -12045, 10, -4 }, { 6451, 10, -4 }, { -62, 10, -2 }, { -7753, 10, -4 } }, z { { 5444, 10, -4 }, { 4408, 10, -4 }, { -4572, 10, -4 }, { -2196, 10, -4 }, { -4328, 10, -4 }, { -12101, 10, -4 }, { 9705, 10, -4 }, { 643, 10, -4 }, { -10108, 10, -4 }, { 11698, 10, -4 }, { 1791, 10, -4 }, { -384, 10, -4 }, { -14978, 10, -4 }, { 996, 10, -4 }, { -21408, 10, -4 }, { 1751, 10, -3 }, { -17817, 10, -4 }, { 20965, 10, -4 }, { 3345, 10, -4 }, { 4121, 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 "000003E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 245009, 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 { 25442, 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 { "10219947 1 18041000652398149476", "10857977 72 16415476073656891529", "11062470 55 17458061569046702133", "124424 183 14261355717299411734", "12932764 1 18201715150185910432", "13024252 1 17749108872951776333", "13296908 3 16950282901383158392", "13581323 91 17203611497177549381", "14144814 61 17775567537224976964", "15653759 3 15697998547995944315", "15775835 57 17703517610036034035", "18175812 5 16805324405037129574", "190213 19 18131350804043909214", "19422 9 18202568375577729086", "200 152 18334566941320681399", "20201158 50 16877942728572500387", "20279233 1 16732982037503353936", "20281407 28 16298393465207460505", "20645477 70 18114168701456368542", "20871998 184 16200148854713407325", "21061003 4 17603876597730526357", "3248919 1 17560797714942498268", "369184 2 18409166593557579053", "474 4 18053938739136013368", "57812782 119 15936406758216590388", "75552 356 17346880070079804343", "77492 1 18272937145393393005" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22935, 10, -2 }, { 634, 10, -2 }, { 112, 10, -2 }, { 102, 10, -2 }, { 291, 10, -2 }, { 2, 10, -2 }, { 6, 10, -2 }, { -1, 10, -2 }, { 72, 10, -2 }, { -108, 10, -2 }, { -3, 10, -2 }, { 69, 10, -2 }, { -2, 10, -2 }, { -23, 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 { 477857, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 129, 10, 0 } } } } }, 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, 2, 8, 5, 7, 6, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "18", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.72", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.65", "20 0.5", "3 -0.57", "4 -0.14", "5 0.2", "6 -0.15", "7 -0.15", "8 0.51", "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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 12 anion", "6 4 6 7 9 10 11 rings" } } }, count { heavy-atom 12, 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 2 } }