PC-Compounds ::= { { id { id cid 1559791 }, 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 { s, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 15, 21, 9, 11, 8, 9, 10, 10, 11, 23, 9, 11, 12, 13, 14, 15, 22, 16, 24, 17, 25, 19, 18, 26, 18, 27, 28, 20, 29, 21, 30, 31 }, order { double, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 9, lbottom 11, right 12, rtop 22, rbottom 15, 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, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { -21598, 10, -4 }, { 41045, 10, -4 }, { -6257, 10, -4 }, { 25302, 10, -4 }, { -13643, 10, -4 }, { 2738, 10, -4 }, { 10198, 10, -4 }, { -27336, 10, -4 }, { -3866, 10, -4 }, { -10751, 10, -4 }, { 13752, 10, -4 }, { 20161, 10, -4 }, { -33809, 10, -4 }, { -33756, 10, -4 }, { 34528, 10, -4 }, { -47047, 10, -4 }, { -46994, 10, -4 }, { -53639, 10, -4 }, { 42115, 10, -4 }, { 55015, 10, -4 }, { 5384, 10, -3 }, { 17996, 10, -4 }, { 4771, 10, -4 }, { -28742, 10, -4 }, { -28648, 10, -4 }, { -5222, 10, -3 }, { -52129, 10, -4 }, { -63946, 10, -4 }, { 3916, 10, -3 }, { 64041, 10, -4 }, { 60791, 10, -4 } }, y { { 30102, 10, -4 }, { -5565, 10, -4 }, { -18985, 10, -4 }, { 16335, 10, -4 }, { 3338, 10, -4 }, { 20606, 10, -4 }, { -2046, 10, -4 }, { -1214, 10, -4 }, { -6906, 10, -4 }, { 17242, 10, -4 }, { 12258, 10, -4 }, { -11011, 10, -4 }, { -3418, 10, -4 }, { -3289, 10, -4 }, { -7884, 10, -4 }, { -7815, 10, -4 }, { -7684, 10, -4 }, { -9947, 10, -4 }, { -7113, 10, -4 }, { -3918, 10, -4 }, { -3087, 10, -4 }, { -21646, 10, -4 }, { 30564, 10, -4 }, { -1793, 10, -4 }, { -1556, 10, -4 }, { -9579, 10, -4 }, { -9345, 10, -4 }, { -13369, 10, -4 }, { -8573, 10, -4 }, { -2408, 10, -4 }, { -936, 10, -4 } }, z { { 1562, 10, -4 }, { 11446, 10, -4 }, { -191, 10, -4 }, { -181, 10, -3 }, { 88, 10, -4 }, { -829, 10, -4 }, { -17, 10, -3 }, { 31, 10, -4 }, { 59, 10, -4 }, { 28, 10, -4 }, { -1058, 10, -4 }, { 345, 10, -4 }, { 12085, 10, -4 }, { -12075, 10, -4 }, { 93, 10, -4 }, { 12034, 10, -4 }, { -12126, 10, -4 }, { -71, 10, -4 }, { -1095, 10, -3 }, { -6085, 10, -4 }, { 7595, 10, -4 }, { 1002, 10, -4 }, { -1081, 10, -4 }, { 21557, 10, -4 }, { -21505, 10, -4 }, { 21419, 10, -4 }, { -21551, 10, -4 }, { -111, 10, -4 }, { -21243, 10, -4 }, { -11829, 10, -4 }, { 1558, 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 "0017CCEF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 862892, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40599, 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 { "10366900 7 18334861619095568674", "10670039 82 18189631471016831718", "11315181 36 17676212360110554570", "11543360 7 15647059286651153710", "11578080 2 17488434478885974561", "11796584 16 16732979816968703131", "12107183 9 15550262496410959658", "12236239 1 17775288300738675775", "12553582 1 18411697690356671687", "12788726 201 18335416824916818392", "13140716 1 18266459995535423714", "13288520 33 18342459231489883823", "13760787 5 18410296955808952333", "13862211 1 18410288120766143434", "15196674 1 18338517418227872454", "16752209 62 18336256856148237960", "17349148 13 18260832596155419246", "17357779 13 18409156710780049485", "1813 80 18272101490870979869", "18222031 100 18342733031164942022", "19141452 34 17775002422740343063", "19489759 90 15430033253602588015", "200 152 18407755932913242103", "20028762 73 18129664239608595967", "21029758 27 18261116278756162085", "21236236 1 18339362954958805417", "21267235 1 18410865364402121046", "21641784 216 18041859332441373532", "22182313 1 17986965041613208741", "23175994 123 18260831535984539861", "23402539 116 18341891883505801679", "23536379 177 15502370114893253482", "23557571 272 18131076987315790340", "23559900 14 17168144593434104709", "23569943 247 17700711570395331734", "26918003 58 18113900472548760187", "283562 15 18339079289854469385", "3009799 131 18261943099052950901", "312423 11 18337124426594435228", "314173 85 18343867710122113737", "34797466 226 16371023900572315798", "350125 39 18411423894776672753", "465052 167 18336837471218141315", "5104073 3 18268424634410302682", "542803 24 13686297984904301994", "7495541 125 17531534277383290678", "8863177 126 17752499904225002787" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40845, 10, -2 }, { 119, 10, -1 }, { 205, 10, -2 }, { 105, 10, -2 }, { 505, 10, -2 }, { 193, 10, -2 }, { 1, 10, -2 }, { -496, 10, -2 }, { 13, 10, -2 }, { -12, 10, -1 }, { -1, 10, -2 }, { -47, 10, -2 }, { -24, 10, -2 }, { -4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 89045, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2229, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.38", "10 0.5", "11 0.62", "12 -0.11", "13 -0.15", "14 -0.15", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.01", "22 0.15", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.03", "8 0.12", "9 0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 2 15 19 20 21 rings", "6 5 6 7 9 10 11 rings", "6 8 13 14 16 17 18 rings" } } }, count { heavy-atom 21, 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 } } }