PC-Compounds ::= { { id { id cid 6957153 }, 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 }, element { s, o, o, o, n, n, c, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 14, 17, 9, 10, 11, 7, 9, 10, 10, 11, 20, 13, 18, 19, 9, 11, 12, 14, 21, 22, 23, 24, 15, 16, 25, 17, 26, 27 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 12, rtop 21, 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, 25, 26, 27 }, conformers { { x { { -31417, 10, -4 }, { 14471, 10, -4 }, { 33806, 10, -4 }, { -11899, 10, -4 }, { 24559, 10, -4 }, { 1107, 10, -3 }, { 37743, 10, -4 }, { 365, 10, -4 }, { 1357, 10, -3 }, { 23937, 10, -4 }, { -1052, 10, -4 }, { -10762, 10, -4 }, { 43324, 10, -4 }, { -24532, 10, -4 }, { -32329, 10, -4 }, { -45002, 10, -4 }, { -45854, 10, -4 }, { 37164, 10, -4 }, { 44587, 10, -4 }, { 1054, 10, -3 }, { -1009, 10, -3 }, { 44283, 10, -4 }, { 36809, 10, -4 }, { 53223, 10, -4 }, { -29513, 10, -4 }, { -53083, 10, -4 }, { -54264, 10, -4 } }, y { { -4971, 10, -4 }, { -22571, 10, -4 }, { 19827, 10, -4 }, { 16742, 10, -4 }, { -1576, 10, -4 }, { 17752, 10, -4 }, { -7735, 10, -4 }, { -3595, 10, -4 }, { -10345, 10, -4 }, { 12439, 10, -4 }, { 11071, 10, -4 }, { -11071, 10, -4 }, { -1131, 10, -3 }, { -5997, 10, -4 }, { -2034, 10, -4 }, { 2224, 10, -4 }, { 1151, 10, -4 }, { -16745, 10, -4 }, { -791, 10, -4 }, { 2785, 10, -3 }, { -21877, 10, -4 }, { -2425, 10, -4 }, { -18412, 10, -4 }, { -15867, 10, -4 }, { -2025, 10, -4 }, { 5892, 10, -4 }, { 3671, 10, -4 } }, z { { 14548, 10, -4 }, { -3559, 10, -4 }, { -216, 10, -4 }, { 886, 10, -4 }, { -2239, 10, -4 }, { 239, 10, -4 }, { -337, 10, -3 }, { -1446, 10, -4 }, { -2538, 10, -4 }, { -732, 10, -4 }, { -11, 10, -4 }, { -1757, 10, -4 }, { 10301, 10, -4 }, { -787, 10, -4 }, { -10958, 10, -4 }, { -6034, 10, -4 }, { 7672, 10, -4 }, { -9577, 10, -4 }, { -8372, 10, -4 }, { 1278, 10, -4 }, { -2822, 10, -4 }, { 16629, 10, -4 }, { 15498, 10, -4 }, { 9294, 10, -4 }, { -21411, 10, -4 }, { -12229, 10, -4 }, { 13977, 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 "006A286100000001" }, { 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 { 408742, 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 { 30447, 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 { "10062212 137 18272361018797046175", "10130415 120 18411417319260123362", "10980938 120 18412545439680940743", "11132069 177 18131910451088585958", "11401426 45 18201148893239397087", "11471102 20 18411417332197902749", "11796584 16 16805881797392911578", "12236239 1 17632859716223552559", "124424 183 18113897152465245643", "12644460 14 18261394490201273696", "13140716 1 18339921636010276762", "13296908 3 18040719207459751683", "13581323 91 15285356245492399579", "13675066 3 17967813881314145729", "13760787 5 18410292531712965221", "14251717 144 18343581845525374375", "15196674 1 18411136978286719071", "15219456 202 18259987110647940005", "15309172 13 18342744013855487759", "15375358 24 18260828211378853985", "15536298 74 18273216417215352588", "15653759 3 17458347467992611019", "16945 1 18412269419286484622", "18186145 218 18259703414840990503", "19026448 4 17095520720821924125", "19049666 15 17896035447719327471", "200 152 18131062719450172637", "20279233 1 18186243922562104179", "20645477 70 18410290315510009374", "21267235 1 18340778065083727143", "21501925 9 18411694362268427920", "2334 1 18051975015399528262", "23402539 116 18341883070064339207", "23463225 33 18409729573512506924", "23493267 7 17313377894968188657", "23557571 272 13542459857127454907", "23559900 14 17458064859186914178", "26918003 58 18040997323614067299", "2748010 2 18123478434096828934", "296302 2 18340490061941167453", "4072396 5 18337938001095934618", "5104073 3 18339644537652441291", "53655031 270 18343303643345144785", "77492 1 17561086904081437839", "8809292 202 18114186358224996203", "9971528 1 17917431995556633070" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32613, 10, -2 }, { 861, 10, -2 }, { 177, 10, -2 }, { 98, 10, -2 }, { 157, 10, -2 }, { 39, 10, -2 }, { -2, 10, -1 }, { -75, 10, -2 }, { -109, 10, -2 }, { -165, 10, -2 }, { 1, 10, -2 }, { 67, 10, -2 }, { -2, 10, -1 }, { -1, 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 { 686375, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1846, 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, 3, 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 { "21", "1 -0.08", "10 0.69", "11 0.62", "12 -0.11", "14 -0.01", "15 -0.15", "16 -0.15", "17 -0.11", "2 -0.57", "20 0.37", "21 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.57", "5 -0.42", "6 -0.49", "7 0.3", "8 0.03", "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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 14 15 16 17 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 17, 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 } } }