PC-Compounds ::= { { id { id cid 5310970 }, 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, 27, 28, 29, 30, 31 }, element { cl, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15 }, aid2 { 16, 4, 5, 23, 14, 16, 6, 8, 17, 7, 9, 18, 7, 19, 20, 21, 22, 10, 24, 25, 11, 12, 11, 26, 27, 28, 13, 14, 15, 29, 30, 16, 31 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 6, bottom 8, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 2, top 9, bottom 7, below 18, parity counterclockwise, 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, 27, 28, 29, 30, 31 }, conformers { { x { { 544, 10, -2 }, { -22078, 10, -4 }, { 30826, 10, -4 }, { -34377, 10, -4 }, { -12478, 10, -4 }, { -35458, 10, -4 }, { -21107, 10, -4 }, { -34052, 10, -4 }, { -4529, 10, -4 }, { -24521, 10, -4 }, { -9929, 10, -4 }, { 10228, 10, -4 }, { 1725, 10, -3 }, { 17371, 10, -4 }, { 311, 10, -2 }, { 37356, 10, -4 }, { -42822, 10, -4 }, { -5585, 10, -4 }, { -41108, 10, -4 }, { -40558, 10, -4 }, { -18225, 10, -4 }, { -20319, 10, -4 }, { -18477, 10, -4 }, { -44193, 10, -4 }, { -31832, 10, -4 }, { -2787, 10, -3 }, { -25444, 10, -4 }, { -3246, 10, -4 }, { 12092, 10, -4 }, { 12432, 10, -4 }, { 36704, 10, -4 } }, y { { 1086, 10, -4 }, { 3706, 10, -4 }, { -6555, 10, -4 }, { 762, 10, -4 }, { 8835, 10, -4 }, { 12397, 10, -4 }, { 17001, 10, -4 }, { -13096, 10, -4 }, { -2166, 10, -4 }, { -15099, 10, -4 }, { -12402, 10, -4 }, { -1053, 10, -4 }, { 6168, 10, -4 }, { -7177, 10, -4 }, { 7037, 10, -4 }, { 556, 10, -4 }, { 952, 10, -4 }, { 15601, 10, -4 }, { 2062, 10, -3 }, { 9754, 10, -4 }, { 15668, 10, -4 }, { 2771, 10, -3 }, { -449, 10, -3 }, { -15378, 10, -4 }, { -20647, 10, -4 }, { -926, 10, -3 }, { -25603, 10, -4 }, { -19502, 10, -4 }, { 1117, 10, -3 }, { -12948, 10, -4 }, { 12652, 10, -4 } }, z { { 2539, 10, -4 }, { 14781, 10, -4 }, { 10133, 10, -4 }, { 7452, 10, -4 }, { 4959, 10, -4 }, { -2321, 10, -4 }, { -4727, 10, -4 }, { 854, 10, -4 }, { -1826, 10, -4 }, { -10977, 10, -4 }, { -8728, 10, -4 }, { -1179, 10, -4 }, { -10729, 10, -4 }, { 8958, 10, -4 }, { -9859, 10, -4 }, { 668, 10, -4 }, { 14436, 10, -4 }, { 10158, 10, -4 }, { 2253, 10, -4 }, { -11638, 10, -4 }, { -15214, 10, -4 }, { -2489, 10, -4 }, { 19632, 10, -4 }, { -269, 10, -3 }, { 8519, 10, -4 }, { -19632, 10, -4 }, { -14048, 10, -4 }, { -13595, 10, -4 }, { -18884, 10, -4 }, { 1672, 10, -3 }, { -17259, 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 "005109FA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 399081, 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 { 31884, 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 { "11132069 177 18202571678518213061", "11578080 2 18046591711770128037", "11615757 297 17313103085664573038", "12236239 1 18334011705091606902", "12251169 10 17458633301986652248", "12403814 3 18334579036360264397", "124424 183 16702300140172053798", "12500047 106 18060132128867408054", "12507557 5 18059850692877966104", "12932764 1 18411418423051082512", "13024252 1 16950284010064930473", "13214271 11 17894632539111164669", "13581323 91 18272651251079834054", "13675066 3 18334577928210969456", "13764800 53 17632585937422054643", "14144814 61 18408603669052234206", "14943859 89 18060702784197750058", "15219456 202 16487265365208804094", "15309172 13 18201446856685247275", "15375462 478 18040720242446903253", "15653759 3 17418374722648977834", "15669948 3 18341891922102634559", "15775835 57 18411420587709208025", "16752209 62 18271790355172123119", "16945 1 17989491814345188297", "18186145 218 17346048783301741140", "19050596 39 18113060436716586416", "200 152 17676764357391189683", "20279233 1 16630811014724741014", "20645477 70 15502635089075138090", "2306618 200 18343866593689313713", "23402539 116 18342171176834291884", "23557571 272 17632577196947257814", "23559900 14 17560808702191482614", "26918003 58 17022907865043698025", "3286 77 16878235263058427684", "4175511 318 18411417285301487181", "474 4 17825672428770596900", "6333449 129 17418373610204910663", "633830 44 17676500432051693054", "77492 1 18334012813098249830" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32118, 10, -2 }, { 849, 10, -2 }, { 142, 10, -2 }, { 115, 10, -2 }, { 804, 10, -2 }, { 1, 10, -2 }, { 4, 10, -2 }, { 35, 10, -2 }, { 88, 10, -2 }, { -14, 10, -1 }, { -29, 10, -2 }, { -6, 10, -2 }, { -7, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 681306, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1797, 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 { 2, 6, 4, 1, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 0.14", "11 -0.29", "12 0.03", "13 -0.15", "14 0.16", "15 -0.15", "16 0.49", "2 -0.9", "23 0.36", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "4 0.27", "5 0.41", "9 -0.17" } }, { 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 { 2, 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 2 cation", "1 2 donor", "1 3 acceptor", "5 2 4 5 6 7 rings", "6 3 12 13 14 15 16 rings", "7 2 4 5 8 9 10 11 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }