PC-Compounds ::= { { id { id cid 4382 }, 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, 24, 25 }, element { o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 12, 12, 12 }, aid2 { 9, 24, 11, 25, 6, 12, 19, 5, 6, 13, 14, 7, 8, 15, 16, 9, 17, 10, 18, 11, 11, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, 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, 21, 22, 23, 24, 25 }, conformers { { x { { -26342, 10, -4 }, { -37549, 10, -4 }, { 39861, 10, -4 }, { 16465, 10, -4 }, { 2189, 10, -4 }, { 25896, 10, -4 }, { -554, 10, -3 }, { -3438, 10, -4 }, { -18896, 10, -4 }, { -16793, 10, -4 }, { -24521, 10, -4 }, { 48669, 10, -4 }, { 17735, 10, -4 }, { 1922, 10, -3 }, { 23226, 10, -4 }, { 24457, 10, -4 }, { -1207, 10, -4 }, { 2484, 10, -4 }, { 42252, 10, -4 }, { -21047, 10, -4 }, { 46564, 10, -4 }, { 47786, 10, -4 }, { 59057, 10, -4 }, { -35318, 10, -4 }, { -39696, 10, -4 } }, y { { 19913, 10, -4 }, { -4954, 10, -4 }, { 1212, 10, -4 }, { -1036, 10, -4 }, { -2038, 10, -4 }, { 506, 10, -4 }, { 9507, 10, -4 }, { -1452, 10, -3 }, { 8569, 10, -4 }, { -15458, 10, -4 }, { -3914, 10, -4 }, { 2214, 10, -4 }, { 7448, 10, -4 }, { -9941, 10, -4 }, { 9606, 10, -4 }, { -7979, 10, -4 }, { 19267, 10, -4 }, { -23587, 10, -4 }, { -7129, 10, -4 }, { -25245, 10, -4 }, { 11241, 10, -4 }, { -6544, 10, -4 }, { 2844, 10, -4 }, { 17402, 10, -4 }, { -14336, 10, -4 } }, z { { -1012, 10, -4 }, { -6333, 10, -4 }, { 1661, 10, -4 }, { 9528, 10, -4 }, { 5339, 10, -4 }, { -2502, 10, -4 }, { 4093, 10, -4 }, { 267, 10, -3 }, { 178, 10, -4 }, { -1245, 10, -4 }, { -2491, 10, -4 }, { -9888, 10, -4 }, { 16385, 10, -4 }, { 15337, 10, -4 }, { -8027, 10, -4 }, { -9318, 10, -4 }, { 6142, 10, -4 }, { 3585, 10, -4 }, { 7017, 10, -4 }, { -3299, 10, -4 }, { -15714, 10, -4 }, { -164, 10, -2 }, { -6499, 10, -4 }, { -3804, 10, -4 }, { -7743, 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 "0000111E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 207041, 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 { 25376, 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 { "11206711 2 18339905061952741741", "12032990 46 18196931282968968219", "12119455 92 13840253814712011666", "12186901 62 18341614797716648709", "12251169 10 9295292742017032882", "12932764 1 17917699215088599426", "13024252 1 17822293509009766139", "13214271 11 11818996300719931506", "14325111 11 18337951195129602578", "14911166 2 18339633525498647031", "14993402 34 18186515518528192468", "15775835 57 18114182986717743156", "16945 1 18339907295272451611", "18186145 218 17917709080818259264", "1986462 14 18201723942268587596", "200 152 15626227892686918102", "20201158 50 17846785117670601878", "20645476 183 17894624894054021275", "20645477 70 16845300423842265910", "20871999 31 18342455937023387309", "21119208 17 18260830423308195054", "21501502 16 18196647406672912051", "22926399 37 17022901276321116956", "23402539 116 18341604923592038684", "23403322 49 17489319534026982006", "23559900 14 18130785626015291786", "528716 315 18335706073995467122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23023, 10, -2 }, { 712, 10, -2 }, { 143, 10, -2 }, { 85, 10, -2 }, { 835, 10, -2 }, { 14, 10, -2 }, { 1, 10, -2 }, { 82, 10, -2 }, { -258, 10, -2 }, { -138, 10, -2 }, { 0, 10, 0 }, { 4, 10, -1 }, { -2, 10, -2 }, { -17, 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 { 467566, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1352, 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 { 2, 10, 4, 8, 5, 3, 1, 9, 7, 6 } } } } }, 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 -0.53", "10 -0.15", "11 0.08", "12 0.27", "17 0.15", "18 0.15", "19 0.36", "2 -0.53", "20 0.15", "24 0.45", "25 0.45", "3 -0.9", "4 0.14", "5 -0.14", "6 0.27", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "6 5 7 8 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 18 } } }