PC-Compounds ::= { { id { id cid 7490 }, 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 }, element { n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 3, 9, 10, 4, 11, 12, 5, 7, 6, 8, 6, 13, 14, 8, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 28051, 10, -4 }, { -2805, 10, -3 }, { 13949, 10, -4 }, { -13949, 10, -4 }, { 6964, 10, -4 }, { -6984, 10, -4 }, { 6983, 10, -4 }, { -6966, 10, -4 }, { 35383, 10, -4 }, { 35402, 10, -4 }, { -35379, 10, -4 }, { -35405, 10, -4 }, { 12084, 10, -4 }, { -1212, 10, -3 }, { 12114, 10, -4 }, { -12092, 10, -4 }, { 3573, 10, -3 }, { 45726, 10, -4 }, { 30902, 10, -4 }, { 45733, 10, -4 }, { 30921, 10, -4 }, { 35783, 10, -4 }, { -30839, 10, -4 }, { -4569, 10, -3 }, { -35815, 10, -4 }, { -30925, 10, -4 }, { -45741, 10, -4 }, { -35769, 10, -4 } }, y { { 14, 10, -4 }, { -8, 10, -4 }, { 2, 10, -4 }, { -11, 10, -4 }, { 11633, 10, -4 }, { 11627, 10, -4 }, { -11638, 10, -4 }, { -11644, 10, -4 }, { 12124, 10, -4 }, { -12118, 10, -4 }, { 12093, 10, -4 }, { -12072, 10, -4 }, { 20821, 10, -4 }, { 20809, 10, -4 }, { -20821, 10, -4 }, { -20826, 10, -4 }, { 18792, 10, -4 }, { 9867, 10, -4 }, { 17463, 10, -4 }, { -9869, 10, -4 }, { -17573, 10, -4 }, { -18677, 10, -4 }, { 17462, 10, -4 }, { 9813, 10, -4 }, { 18742, 10, -4 }, { -17339, 10, -4 }, { -9766, 10, -4 }, { -18824, 10, -4 } }, z { { -3, 10, -3 }, { 46, 10, -4 }, { -29, 10, -4 }, { -3, 10, -4 }, { -327, 10, -3 }, { -3256, 10, -4 }, { 3224, 10, -4 }, { 3237, 10, -4 }, { 3085, 10, -4 }, { -3009, 10, -4 }, { 3199, 10, -4 }, { -3194, 10, -4 }, { -5988, 10, -4 }, { -5962, 10, -4 }, { 594, 10, -3 }, { 5963, 10, -4 }, { -5594, 10, -4 }, { 5914, 10, -4 }, { 11542, 10, -4 }, { -5891, 10, -4 }, { -11392, 10, -4 }, { 5751, 10, -4 }, { 11605, 10, -4 }, { 6125, 10, -4 }, { -5491, 10, -4 }, { -11697, 10, -4 }, { -6009, 10, -4 }, { 5419, 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 "00001D4200000001" }, { 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 { 607958, 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 { 15223, 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 { "10219947 1 18407761438718391732", "10608611 8 18411415111673696624", "11062470 55 18131351920666983752", "11132069 177 18408879624885290649", "11769659 78 18272365377903897959", "11806522 49 18266453390160409519", "12032990 46 18335708251359425827", "12932764 1 17677043560119009282", "14144814 61 18334856121310452635", "14325111 11 18411981364330010712", "14993402 34 18187645833698410095", "15536298 74 18341894091219107970", "16945 1 17240483610771849222", "18186145 218 18334574616290082924", "19026448 4 17275385404082650244", "19026448 5 17346881147763180679", "193761 8 17470444032480017542", "19422 9 18343023289333883871", "20645477 70 18272368633441785326", "23402539 116 18412254022113402798", "23402655 69 18265315233013172525", "23463225 33 18334294228072090190", "23559900 14 18413388718630277514", "2748010 2 17972606755468157514", "528886 8 18408599245388796299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 23699, 10, -2 }, { 65, 10, -1 }, { 158, 10, -2 }, { 67, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { -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 { 477394, 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 { 1412, 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, 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 { "16", "1 -0.84", "10 0.37", "11 0.37", "12 0.37", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "2 -0.84", "3 0.1", "4 0.1", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.37" } }, { 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 { 2, 10, 0 } }, { 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 { "3", "1 1 cation", "1 2 cation", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 12, 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 1 } } }