PC-Compound ::= { id { id cid 445858 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 13 }, aid2 { 6, 13, 9, 23, 14, 24, 14, 7, 8, 11, 7, 9, 15, 10, 16, 10, 17, 12, 18, 14, 19, 20, 21, 22 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 18, right 12, rtop 19, rbottom 14, parity opposite, 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 }, conformers { { x { { -25939, 10, -4 }, { -39859, 10, -4 }, { 44363, 10, -4 }, { 45027, 10, -4 }, { 1654, 10, -4 }, { -19252, 10, -4 }, { -5305, 10, -4 }, { -5334, 10, -4 }, { -26238, 10, -4 }, { -1928, 10, -3 }, { 16195, 10, -4 }, { 24088, 10, -4 }, { -289, 10, -2 }, { 38781, 10, -4 }, { -226, 10, -4 }, { -82, 10, -4 }, { -24599, 10, -4 }, { 20797, 10, -4 }, { 2015, 10, -3 }, { -19668, 10, -4 }, { -35238, 10, -4 }, { -34302, 10, -4 }, { -42948, 10, -4 }, { 54164, 10, -4 } }, y { { 16627, 10, -4 }, { -6823, 10, -4 }, { 14715, 10, -4 }, { -7869, 10, -4 }, { -6897, 10, -4 }, { 5008, 10, -4 }, { 494, 10, -3 }, { -18663, 10, -4 }, { -6759, 10, -4 }, { -18595, 10, -4 }, { -6971, 10, -4 }, { 3919, 10, -4 }, { 24872, 10, -4 }, { 2496, 10, -4 }, { 14256, 10, -4 }, { -27982, 10, -4 }, { -27831, 10, -4 }, { -1675, 10, -3 }, { 139, 10, -2 }, { 28147, 10, -4 }, { 1952, 10, -3 }, { 33694, 10, -4 }, { -15819, 10, -4 }, { 14326, 10, -4 } }, z { { -5178, 10, -4 }, { 196, 10, -4 }, { 19, 10, -2 }, { -1265, 10, -4 }, { -534, 10, -4 }, { -2754, 10, -4 }, { -2994, 10, -4 }, { 2168, 10, -4 }, { -52, 10, -4 }, { 2409, 10, -4 }, { -775, 10, -4 }, { 561, 10, -4 }, { 6076, 10, -4 }, { 242, 10, -4 }, { -5336, 10, -4 }, { 4126, 10, -4 }, { 4528, 10, -4 }, { -2037, 10, -4 }, { 2107, 10, -4 }, { 10961, 10, -4 }, { 13218, 10, -4 }, { 2535, 10, -4 }, { 2229, 10, -4 }, { 176, 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 "0006CDA200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 463465, 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 { 30501, 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 { "10608611 8 18412823599328040072", "12346645 44 18337108973523098107", "12390115 104 18199768967682159065", "13024252 1 12035439545883738895", "13081056 2 18341896311743645228", "13897977 58 18262523705284662012", "14123255 52 18122627150199299433", "14144814 61 18187077352217469050", "14325111 11 18409446977565097822", "15042514 8 18264212589674281395", "15219456 202 18201164239057585566", "16945 1 18336277815989783415", "1741750 31 18341331085061996312", "17834072 32 18337672997071267341", "18186145 218 18339362938169034188", "20300324 65 18272645770944131735", "20510252 161 18413672409182378801", "20645477 56 18337961094828935133", "20645477 70 17131846339516638774", "21501502 16 18265326218626969971", "21524375 3 18338793395229771391", "22182937 141 18271815562198143841", "2306618 200 18202009832308252731", "23402539 116 18340479054341083703", "23557571 272 18272101504156762732", "23559900 14 18199748060366729406", "2748010 2 18191314767104904503", "3071541 12 17835805196823786551", "4214541 1 18410011027225332180", "5104073 3 18408321064989586546", "6333449 129 18409728439488088629", "69090 78 18271522082534542070", "77779 3 18409450302159941750", "9709674 26 18412549808027307878" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26464, 10, -2 }, { 77, 10, -1 }, { 211, 10, -2 }, { 66, 10, -2 }, { 799, 10, -2 }, { 63, 10, -2 }, { 1, 10, -2 }, { 221, 10, -2 }, { 26, 10, -2 }, { -181, 10, -2 }, { 32, 10, -2 }, { -14, 10, -2 }, { 7, 10, -2 }, { 3, 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 { 550847, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 151, 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, 4, 2, 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 { "21", "1 -0.36", "10 -0.15", "11 -0.18", "12 -0.14", "13 0.28", "14 0.71", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.53", "23 0.45", "24 0.5", "3 -0.65", "4 -0.57", "5 0.03", "6 0.08", "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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 14 anion", "6 5 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 3 } }