PC-Compounds ::= { { id { id cid 74320097 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10 }, aid2 { 7, 9, 11, 20, 11, 12, 21, 12, 7, 8, 17, 10, 13, 9, 11, 14, 15, 16, 12, 18, 19 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 10, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 9, bottom 11, below 14, parity any, 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 }, conformers { { x { { -4004, 10, -4 }, { 39894, 10, -4 }, { 30385, 10, -4 }, { -41478, 10, -4 }, { -33763, 10, -4 }, { 5775, 10, -4 }, { -6797, 10, -4 }, { 16566, 10, -4 }, { 13843, 10, -4 }, { -18158, 10, -4 }, { 29396, 10, -4 }, { -3166, 10, -3 }, { -9106, 10, -4 }, { 16993, 10, -4 }, { 16392, 10, -4 }, { 19233, 10, -4 }, { 6201, 10, -4 }, { -17832, 10, -4 }, { -17378, 10, -4 }, { 48424, 10, -4 }, { -50408, 10, -4 } }, y { { 16537, 10, -4 }, { 4261, 10, -4 }, { -16048, 10, -4 }, { -8826, 10, -4 }, { 7149, 10, -4 }, { -7102, 10, -4 }, { 501, 10, -4 }, { 2802, 10, -4 }, { 13954, 10, -4 }, { -7077, 10, -4 }, { -4247, 10, -4 }, { -1904, 10, -4 }, { 2551, 10, -4 }, { 6571, 10, -4 }, { 11106, 10, -4 }, { 23132, 10, -4 }, { -13855, 10, -4 }, { -17599, 10, -4 }, { -6766, 10, -4 }, { -182, 10, -4 }, { -5679, 10, -4 } }, z { { 4883, 10, -4 }, { -1947, 10, -4 }, { 2145, 10, -4 }, { 5525, 10, -4 }, { -8737, 10, -4 }, { -2653, 10, -4 }, { -3288, 10, -4 }, { -3839, 10, -4 }, { 6151, 10, -4 }, { 3434, 10, -4 }, { -869, 10, -4 }, { -806, 10, -4 }, { -1381, 10, -3 }, { -14146, 10, -4 }, { 16416, 10, -4 }, { 3625, 10, -4 }, { -10274, 10, -4 }, { 31, 10, -3 }, { 14366, 10, -4 }, { -16, 10, -4 }, { 296, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "046E08E100000001" }, { 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 { 126456, 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 { 45784, 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 { "10130415 120 18342459244221856977", "10219947 1 17846780706459386702", "11062470 55 18259704501594109012", "11543360 7 16878238535723299974", "12032990 46 18412549799020050551", "124424 183 18409724041557596087", "12932764 1 18342735264795758519", "13705890 14 17676209065527896538", "14144814 61 18272655623140250698", "14252887 29 17917441929552303054", "14325111 11 18333731312309498359", "14993402 34 17632293492782307044", "15279308 132 18186519946808591763", "18186145 218 17603864468610688759", "18342897 14 18271813419135537169", "190213 19 13984661451500867243", "20201158 50 18411138030363932331", "20281407 28 18410575084763351296", "20645477 70 18339636741970677223", "20871998 22 17988093187972537102", "22485316 2 18409444795394780719", "3248919 1 16343427292781026933" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 22235, 10, -2 }, { 669, 10, -2 }, { 144, 10, -2 }, { 76, 10, -2 }, { 164, 10, -2 }, { 33, 10, -2 }, { 1, 10, -2 }, { -185, 10, -2 }, { 14, 10, -2 }, { -42, 10, -2 }, { -26, 10, -2 }, { 24, 10, -2 }, { 8, 10, -2 }, { 25, 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 { 433133, 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 { 1346, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 67, 41, 65, 12, 66, 53, 39, 63, 47, 5, 38, 14, 35, 10, 51, 44, 4, 32, 62, 21, 68, 8, 16, 28, 48, 60, 2, 57, 30, 6, 61, 54, 46, 25, 58, 64, 40, 29, 56, 26, 27, 45, 3, 55, 36, 52, 19, 37, 33, 23, 50, 18, 15, 34, 31, 24, 9, 42, 13, 11, 49, 59, 20, 22, 43, 17, 7 } } } } }, 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 { "15", "1 -0.46", "10 0.06", "11 0.66", "12 0.66", "17 0.36", "2 -0.65", "20 0.5", "21 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.9", "7 0.5", "8 0.33", "9 0.23" } }, { 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 { 4, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 2 3 11 anion", "3 4 5 12 anion", "5 1 6 7 8 9 rings" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }