PC-Compounds ::= { { id { id cid 19347573 }, 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, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 14, 14, 14 }, aid2 { 8, 14, 13, 13, 5, 6, 7, 11, 12, 9, 15, 10, 16, 9, 10, 17, 18, 19, 20, 21, 13, 22, 23, 24, 25 }, order { single, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 4, lbottom 11, right 12, rtop 13, rbottom 22, 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 { { 36528, 10, -4 }, { -18219, 10, -4 }, { -28992, 10, -4 }, { -3597, 10, -4 }, { -17657, 10, -4 }, { 2051, 10, -4 }, { 424, 10, -3 }, { 2337, 10, -3 }, { 15534, 10, -4 }, { 17723, 10, -4 }, { -20911, 10, -4 }, { -27297, 10, -4 }, { -24426, 10, -4 }, { 41654, 10, -4 }, { -3817, 10, -4 }, { 19, 10, -4 }, { 19285, 10, -4 }, { 23775, 10, -4 }, { -18142, 10, -4 }, { -31613, 10, -4 }, { -15537, 10, -4 }, { -37711, 10, -4 }, { 5225, 10, -3 }, { 36779, 10, -4 }, { 41146, 10, -4 } }, y { { -217, 10, -3 }, { -1457, 10, -3 }, { -21515, 10, -4 }, { 7563, 10, -4 }, { 10975, 10, -4 }, { -2387, 10, -4 }, { 14241, 10, -4 }, { 1021, 10, -4 }, { -5659, 10, -4 }, { 10971, 10, -4 }, { 25299, 10, -4 }, { 1585, 10, -4 }, { -12917, 10, -4 }, { -12437, 10, -4 }, { -761, 10, -3 }, { 21973, 10, -4 }, { -13456, 10, -4 }, { 16195, 10, -4 }, { 32247, 10, -4 }, { 26575, 10, -4 }, { 28093, 10, -4 }, { 4425, 10, -4 }, { -13676, 10, -4 }, { -22055, 10, -4 }, { -9564, 10, -4 } }, z { { -2935, 10, -4 }, { -14025, 10, -4 }, { 4928, 10, -4 }, { 1322, 10, -4 }, { 2815, 10, -4 }, { 9301, 10, -4 }, { -8089, 10, -4 }, { -1539, 10, -4 }, { 7871, 10, -4 }, { -9519, 10, -4 }, { 6699, 10, -4 }, { 77, 10, -3 }, { -3145, 10, -4 }, { 5545, 10, -4 }, { 16823, 10, -4 }, { -14463, 10, -4 }, { 14413, 10, -4 }, { -16878, 10, -4 }, { -1292, 10, -4 }, { 8647, 10, -4 }, { 15824, 10, -4 }, { 2306, 10, -4 }, { 3077, 10, -4 }, { 362, 10, -3 }, { 16102, 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 "0127387500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 495729, 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 { 305, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18041556928120183602", "11357001 24 18411706461122820145", "11769659 78 18410851083867827474", "12500047 106 18128529358544438888", "14128692 85 18335420213614515153", "14289901 80 18059843000717658776", "14965852 173 18411419484055756192", "15001771 113 18335139851324374089", "16945 1 18339934713969272089", "19026448 4 17703506598124976288", "19422 9 18334301959113268006", "20871998 184 18202568371477791317", "21061003 4 16271933730822609152", "21501502 16 18408611374608996860", "232386 152 18413390951258891204", "23402539 116 18058438825611809605", "23559900 14 17987796281943352674", "6992083 37 18262811639702658461" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27051, 10, -2 }, { 574, 10, -2 }, { 209, 10, -2 }, { 103, 10, -2 }, { 443, 10, -2 }, { 9, 10, -2 }, { -13, 10, -2 }, { -223, 10, -2 }, { 43, 10, -2 }, { -189, 10, -2 }, { 5, 10, -2 }, { -3, 10, -2 }, { -3, 10, -2 }, { -89, 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 { 561026, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1556, 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, 3, 4, 5, 8, 7, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 -0.15", "11 0.14", "12 -0.4", "13 1.05", "14 0.28", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.9", "22 0.15", "3 -0.9", "4 0.03", "5 -0.17", "6 -0.15", "7 -0.15", "8 0.08", "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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 13 anion", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 14, 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 1 } } }