PC-Compounds ::= { { id { id cid 52940039 }, 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, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15 }, aid2 { 2, 3, 4, 13, 31, 15, 8, 9, 12, 10, 11, 14, 10, 16, 17, 11, 18, 19, 20, 21, 22, 23, 13, 24, 25, 26, 27, 15, 28, 29, 30 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 26, 27, 28, 29, 30, 31 }, conformers { { x { { -41158, 10, -4 }, { -49935, 10, -4 }, { -43979, 10, -4 }, { -42291, 10, -4 }, { 48635, 10, -4 }, { -12, 10, -2 }, { 27001, 10, -4 }, { 8476, 10, -4 }, { 3478, 10, -4 }, { 22324, 10, -4 }, { 17319, 10, -4 }, { -14396, 10, -4 }, { -25216, 10, -4 }, { 4019, 10, -3 }, { 50753, 10, -4 }, { 5232, 10, -4 }, { 9155, 10, -4 }, { -3277, 10, -4 }, { 3898, 10, -4 }, { 21859, 10, -4 }, { 29179, 10, -4 }, { 20571, 10, -4 }, { 16641, 10, -4 }, { -16627, 10, -4 }, { -14723, 10, -4 }, { -23797, 10, -4 }, { -2554, 10, -3 }, { 42508, 10, -4 }, { 41138, 10, -4 }, { 61101, 10, -4 }, { -49176, 10, -4 } }, y { { -108, 10, -3 }, { 9826, 10, -4 }, { -14331, 10, -4 }, { 1907, 10, -4 }, { -10285, 10, -4 }, { -117, 10, -3 }, { 3854, 10, -4 }, { -12187, 10, -4 }, { 10272, 10, -4 }, { -76, 10, -2 }, { 14867, 10, -4 }, { -5552, 10, -4 }, { 4005, 10, -4 }, { 8241, 10, -4 }, { -769, 10, -4 }, { -20416, 10, -4 }, { -16146, 10, -4 }, { 18823, 10, -4 }, { 7747, 10, -4 }, { -504, 10, -3 }, { -16095, 10, -4 }, { 23096, 10, -4 }, { 18822, 10, -4 }, { -15432, 10, -4 }, { -679, 10, -3 }, { 14189, 10, -4 }, { 4257, 10, -4 }, { 18272, 10, -4 }, { 8426, 10, -4 }, { 1798, 10, -4 }, { 19158, 10, -4 } }, z { { -1681, 10, -4 }, { 6689, 10, -4 }, { 353, 10, -3 }, { -15841, 10, -4 }, { -8985, 10, -4 }, { 3693, 10, -4 }, { -22, 10, -3 }, { 2981, 10, -4 }, { -4226, 10, -4 }, { 7681, 10, -4 }, { 485, 10, -4 }, { -809, 10, -4 }, { 3941, 10, -4 }, { 4302, 10, -4 }, { -1539, 10, -4 }, { 9468, 10, -4 }, { -7243, 10, -4 }, { -3174, 10, -4 }, { -14909, 10, -4 }, { 18357, 10, -4 }, { 6726, 10, -4 }, { -5998, 10, -4 }, { 10711, 10, -4 }, { 3431, 10, -4 }, { -11714, 10, -4 }, { 223, 10, -4 }, { 14889, 10, -4 }, { 52, 10, -3 }, { 15214, 10, -4 }, { 1327, 10, -4 }, { 3594, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327CD0700000001" }, { 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 { 188974, 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 { 40652, 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 { "10354089 29 18333736805910390769", "10680689 15 17458345251953003577", "10912923 1 13623524662545428637", "11401426 45 18409443709073893088", "11471102 20 18408319999779790880", "12236239 1 17989207049349805929", "13675066 3 18271523195025568944", "13690532 89 18341897398312283928", "14251718 22 17822013141934131662", "14911166 2 18333453149269479046", "14993402 34 18411415115989490066", "15788980 27 17275385412952205229", "17834072 33 17846778537764782532", "17834072 8 18408882932009887965", "17834076 25 16081088173253179954", "18186145 218 18334289885986657153", "200 152 18060700597996021609", "20645477 70 18272093782022017670", "21267235 1 18337117851600462995", "23402539 116 16988560195512856369", "23402655 69 18261101942534934781", "23557571 272 17531247214743656359", "23559900 14 18129941299584844016", "23590187 198 16630531717238453326", "265663 24 17132113550231589116", "3545911 37 18408041802116289241", "4047638 21 11963392942967567820", "42788 4 18343584048817028472", "4990 188 18413112753685255102" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2791, 10, -1 }, { 1136, 10, -2 }, { 129, 10, -2 }, { 89, 10, -2 }, { 231, 10, -2 }, { 1, 10, -2 }, { -18, 10, -2 }, { 5, 10, -1 }, { -119, 10, -2 }, { -14, 10, -2 }, { 7, 10, -2 }, { 35, 10, -2 }, { 0, 10, 0 }, { 23, 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 { 533951, 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 { 1713, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 2, 21, 18, 20, 12, 7, 26, 22, 5, 29, 27, 11, 6, 8, 16, 25, 13, 15, 10, 28, 14, 23, 24, 30, 9, 17, 4, 3 } } } } }, 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 { "17", "1 1.38", "10 0.27", "11 0.27", "12 0.27", "13 0.11", "14 0.33", "15 0.45", "2 -0.68", "3 -0.65", "30 0.06", "31 0.5", "4 -0.65", "5 -0.57", "6 -0.81", "7 -0.81", "8 0.27", "9 0.27" } }, { 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 { 62, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "4 1 2 3 4 anion", "6 6 7 8 9 10 11 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 2 } } }