PC-Compounds ::= { { id { id cid 42601348 }, 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, n, n, n, 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, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 12, 13, 13, 15 }, aid2 { 12, 25, 11, 9, 14, 18, 9, 16, 14, 16, 14, 21, 22, 16, 23, 24, 9, 10, 11, 12, 17, 13, 15, 15, 19, 20 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 10, lbottom 11, right 9, rtop 3, rbottom 4, parity same, type planar } }, 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 { { 3879, 10, -3 }, { 7208, 10, -4 }, { -13686, 10, -4 }, { -11006, 10, -4 }, { -32697, 10, -4 }, { -34526, 10, -4 }, { -30025, 10, -4 }, { 7826, 10, -4 }, { -5579, 10, -4 }, { 16614, 10, -4 }, { 13845, 10, -4 }, { 29932, 10, -4 }, { 28725, 10, -4 }, { -27283, 10, -4 }, { 36012, 10, -4 }, { -2415, 10, -3 }, { 12435, 10, -4 }, { -9698, 10, -4 }, { 33405, 10, -4 }, { 46851, 10, -4 }, { -44667, 10, -4 }, { -29986, 10, -4 }, { -24428, 10, -4 }, { -40112, 10, -4 }, { 33664, 10, -4 } }, y { { -1996, 10, -3 }, { 24615, 10, -4 }, { 10594, 10, -4 }, { -1327, 10, -3 }, { -3093, 10, -4 }, { 2044, 10, -3 }, { -26561, 10, -4 }, { 57, 10, -3 }, { -551, 10, -4 }, { -10951, 10, -4 }, { 14308, 10, -4 }, { -9441, 10, -4 }, { 14924, 10, -4 }, { 882, 10, -3 }, { 3681, 10, -4 }, { -14126, 10, -4 }, { -20968, 10, -4 }, { 19879, 10, -4 }, { 247, 10, -2 }, { 4285, 10, -4 }, { 20307, 10, -4 }, { 29507, 10, -4 }, { -35018, 10, -4 }, { -27609, 10, -4 }, { -28228, 10, -4 } }, z { { 9, 10, -4 }, { 13, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { -8, 10, -4 }, { 5, 10, -4 }, { -6, 10, -4 }, { -1, 10, -4 }, { -1, 10, -3 }, { -1, 10, -4 }, { -7, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { -8, 10, -4 }, { 1, 10, -4 }, { 7, 10, -4 }, { -1, 10, -4 }, { -12, 10, -4 }, { -9, 10, -4 }, { 6, 10, -4 }, { 7, 10, -4 }, { 1, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "028A0B8400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 547046, 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 { 4576, 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 { "10608611 8 18411696620909938368", "10616163 171 18339928224347657982", "10967382 1 18194683661604151750", "11132069 177 18410004408374845568", "116883 192 18055360128549795508", "11769659 78 18411415146022736038", "13140716 1 18411131407867162682", "13296908 3 18410856568509539382", "14144814 61 18411419535384120272", "14178342 30 18338220657198928616", "14325111 11 18410855477392628384", "14965852 173 18411699898212279483", "15196674 1 18410856546807726148", "15375462 189 17896318021922979258", "15375462 6 18122626321048402711", "15442244 35 18411137996183418680", "15536298 74 18342457049957688216", "16945 1 18122344841850538664", "17804303 29 18339647732928624302", "17990270 104 18337390543152515618", "18186145 218 17749387036049817870", "18522853 266 18408890637265677980", "19591789 44 16468695386857091328", "200 152 18059847428818573207", "20559304 39 18266178529259235276", "20645477 70 18412541002953779166", "21267235 1 18410583885162227986", "21501502 16 18409451422455361556", "221490 88 18336553827715378562", "2334 1 18411138077798353230", "23402539 116 18128807561204579949", "23463225 33 18410575076447658308", "23559900 14 18269833134728481842", "2748010 2 18411980273687866532", "3084891 72 18052533270964023553", "3312278 4 18413393150382574832", "335352 9 18194402190917101596", "5104073 3 18411418410123801594", "69090 78 18411978040626625911", "7364860 26 18269835492143391912", "74978 22 18410291402215706857", "7832392 63 18410572864212687064", "8809292 202 18335425625473872250", "93112 12 18410292514506663647", "9709674 26 18337394953873490634" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29263, 10, -2 }, { 665, 10, -2 }, { 249, 10, -2 }, { 58, 10, -2 }, { 15, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { 122, 10, -2 }, { 0, 10, 0 }, { -71, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 636214, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1544, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.53", "10 -0.15", "11 0.54", "12 0.08", "13 -0.14", "14 0.55", "15 -0.15", "16 0.71", "17 0.15", "18 0.4", "19 0.15", "2 -0.57", "20 0.15", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "25 0.45", "3 -0.55", "4 -0.62", "5 -0.66", "6 -0.85", "7 -0.85", "8 0.01", "9 0.27" } }, { 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 { 2, 10, -1 } }, { 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 1 donor", "1 2 acceptor", "1 3 donor", "1 6 donor", "1 7 donor", "4 3 5 6 14 cation", "4 4 5 7 16 cation", "6 3 4 5 9 14 16 rings", "6 8 10 11 12 13 15 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 45 } } }