PC-Compounds ::= { { id { id cid 91655 }, 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, 26 }, element { cl, cl, cl, cl, s, p, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 10, 13, 13, 13, 6, 7, 8, 9, 10, 11, 12, 13, 16, 14, 17, 18, 15, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 7, bottom 13, below 16, parity any, type tetrahedral } }, 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, 26 }, conformers { { x { { 10829, 10, -4 }, { 25454, 10, -4 }, { 3205, 10, -3 }, { 4252, 10, -3 }, { -10554, 10, -4 }, { -9978, 10, -4 }, { 4649, 10, -4 }, { -18709, 10, -4 }, { -15259, 10, -4 }, { 15653, 10, -4 }, { -17825, 10, -4 }, { -28949, 10, -4 }, { 28193, 10, -4 }, { -26939, 10, -4 }, { -31136, 10, -4 }, { 17481, 10, -4 }, { -20757, 10, -4 }, { -7512, 10, -4 }, { -35118, 10, -4 }, { -31739, 10, -4 }, { -26472, 10, -4 }, { -24128, 10, -4 }, { -37301, 10, -4 }, { -41619, 10, -4 }, { -24916, 10, -4 }, { -28243, 10, -4 } }, y { { -20339, 10, -4 }, { 5056, 10, -4 }, { 1671, 10, -3 }, { -9453, 10, -4 }, { -544, 10, -3 }, { -94, 10, -4 }, { 393, 10, -3 }, { 13186, 10, -4 }, { -10896, 10, -4 }, { -5092, 10, -4 }, { 19174, 10, -4 }, { -14562, 10, -4 }, { 1248, 10, -4 }, { 31253, 10, -4 }, { -2468, 10, -3 }, { -7429, 10, -4 }, { 11947, 10, -4 }, { 22308, 10, -4 }, { -5702, 10, -4 }, { -18928, 10, -4 }, { 36147, 10, -4 }, { 38491, 10, -4 }, { 28329, 10, -4 }, { -27755, 10, -4 }, { -33548, 10, -4 }, { -20482, 10, -4 } }, z { { 3744, 10, -4 }, { 19295, 10, -4 }, { -638, 10, -3 }, { 593, 10, -4 }, { -27923, 10, -4 }, { -9219, 10, -4 }, { -3369, 10, -4 }, { -5731, 10, -4 }, { 172, 10, -3 }, { -4331, 10, -4 }, { 7092, 10, -4 }, { 198, 10, -3 }, { 1972, 10, -4 }, { 7532, 10, -4 }, { 13026, 10, -4 }, { -14868, 10, -4 }, { 1476, 10, -3 }, { 897, 10, -3 }, { 3734, 10, -4 }, { -7655, 10, -4 }, { 173, 10, -2 }, { -189, 10, -4 }, { 5535, 10, -4 }, { 13494, 10, -4 }, { 11417, 10, -4 }, { 22717, 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 "0001660700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 122965, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "108231 29 17974857477493237963", "12932764 1 17489019465904439190", "13380535 21 18193001421915107078", "13764800 53 18272368650816631729", "14178342 30 18262507101157412866", "14787075 74 17393893185533489906", "15295992 7 17703220720195033536", "15775835 57 17842833326566923088", "15852999 172 17463929597911062806", "15906896 17 18272082739460178469", "16945 1 18057026120478006998", "17844478 74 18272654601017201058", "20082192 1 17750216033325482350", "20510252 161 18263363744910682098", "20511035 2 18057882433534709974", "20645476 183 18194681471297814841", "21524375 3 17842270363944910093", "22959321 28 18201159969865244388", "23419403 2 16389819235736755958", "23598288 3 18273216395629727220", "298252 57 16985447349356347677", "3248919 1 18263906831083419012", "45790113 50 18338521936280384094", "81228 2 18336272275639876345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30626, 10, -2 }, { 632, 10, -2 }, { 286, 10, -2 }, { 185, 10, -2 }, { 36, 10, -1 }, { 132, 10, -2 }, { -101, 10, -2 }, { -28, 10, -2 }, { 171, 10, -2 }, { -297, 10, -2 }, { 116, 10, -2 }, { -59, 10, -2 }, { -34, 10, -2 }, { 5, 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 { 515747, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2094, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 15, 7, 6, 14, 12, 13, 8, 3, 10, 5, 2, 9, 4, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.29", "10 0.57", "11 0.28", "12 0.28", "13 0.87", "2 -0.29", "3 -0.29", "4 -0.29", "5 -0.68", "6 1.49", "7 -0.55", "8 -0.55", "9 -0.55" } }, { 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 { 7, 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 { "0" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }