PC-Compounds ::= { { id { id cid 54713837 }, 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, n, n, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 13, 14, 14, 14, 15 }, aid2 { 8, 24, 12, 25, 10, 6, 10, 14, 13, 22, 23, 7, 9, 8, 11, 12, 13, 16, 12, 15, 17, 15, 18, 19, 20, 21 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, 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 { { -12398, 10, -4 }, { -34286, 10, -4 }, { -29445, 10, -4 }, { -628, 10, -3 }, { 42222, 10, -4 }, { 4994, 10, -4 }, { 2841, 10, -4 }, { -10901, 10, -4 }, { 18204, 10, -4 }, { -19434, 10, -4 }, { 13868, 10, -4 }, { -21353, 10, -4 }, { 29055, 10, -4 }, { -3978, 10, -4 }, { 26892, 10, -4 }, { 20277, 10, -4 }, { 12506, 10, -4 }, { 157, 10, -3 }, { 1569, 10, -4 }, { -134, 10, -2 }, { 35241, 10, -4 }, { 50089, 10, -4 }, { 43808, 10, -4 }, { -21931, 10, -4 }, { -40272, 10, -4 } }, y { { -27213, 10, -4 }, { -9992, 10, -4 }, { 16826, 10, -4 }, { 14348, 10, -4 }, { 6608, 10, -4 }, { 5493, 10, -4 }, { -8405, 10, -4 }, { -13496, 10, -4 }, { 10321, 10, -4 }, { 9639, 10, -4 }, { -17129, 10, -4 }, { -5144, 10, -4 }, { 1543, 10, -4 }, { 28775, 10, -4 }, { -12172, 10, -4 }, { 20992, 10, -4 }, { -27918, 10, -4 }, { 31586, 10, -4 }, { 31587, 10, -4 }, { 34329, 10, -4 }, { -19132, 10, -4 }, { 253, 10, -4 }, { 16596, 10, -4 }, { -29168, 10, -4 }, { -2323, 10, -4 } }, z { { -4, 10, -4 }, { -1, 10, -3 }, { 18, 10, -4 }, { -5, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { -6, 10, -4 }, { 5, 10, -4 }, { 9, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { -5, 10, -4 }, { 9, 10, -4 }, { -12, 10, -4 }, { 15, 10, -4 }, { -9011, 10, -4 }, { 9001, 10, -4 }, { -7, 10, -4 }, { 14, 10, -4 }, { 1, 10, -4 }, { -9, 10, -4 }, { -8, 10, -4 }, { -9, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342DDED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 516965, 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 { 35548, 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 18412540990364048704", "10967382 1 18410855511699450342", "11132069 177 18412539890852356112", "12382932 28 18411700958900461728", "13140716 1 17906457980120817763", "13380535 76 18340483374761626534", "13897977 150 18339638928187839989", "14325111 11 18410856521143456384", "15196674 1 18410575054619445830", "15442244 35 18121215381748526450", "15775835 57 18339084787217533128", "16945 1 18338516472802421287", "193761 8 17546165663213147588", "19868273 325 18409729603297755156", "20510252 161 18343585113958570065", "20588541 1 18341334469607073122", "20871998 184 18272934929316836559", "21029758 11 18270674376660644457", "21267235 1 18410020952383440066", "21501502 16 18339077086488877418", "22802520 49 17985845738902914910", "2334 1 18410573968235378019", "23402539 116 18343010129760051375", "23402655 69 18269541759746815277", "23463225 33 18407759231353153868", "23557571 272 18272663367541201068", "23559900 14 18343585128009191836", "2748010 2 18338801117670659887", "3312278 4 18410577279555079472", "353137 74 18335696113829001842", "5104073 3 18410855430438048522", "528886 8 18339355275572838225", "53812653 166 18342736303935445992", "6333449 129 18411697677497955092", "7364860 26 17908986852295707665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28112, 10, -2 }, { 5, 10, 0 }, { 261, 10, -2 }, { 59, 10, -2 }, { 195, 10, -2 }, { 37, 10, -2 }, { 0, 10, 0 }, { 2, 10, -1 }, { 0, 10, 0 }, { -103, 10, -2 }, { 0, 10, 0 }, { 3, 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 "2012.01.18" }, value fval { 611922, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1535, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, 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 { "22", "1 -0.53", "10 0.62", "11 -0.15", "12 0.09", "13 0.1", "14 0.3", "15 -0.15", "16 0.15", "17 0.15", "2 -0.53", "21 0.15", "22 0.4", "23 0.4", "24 0.45", "25 0.45", "3 -0.57", "4 -0.48", "5 -0.9", "6 0.12", "7 0.03", "8 0.05", "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 { 0, 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 { "7", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 5 donor", "6 4 6 7 8 10 12 rings", "6 6 7 9 11 13 15 rings" } } }, count { heavy-atom 15, 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 30 } } }