PC-Compounds ::= { { id { id cid 71297235 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, o, o, o, o, o, o, o, o, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 13, 17, 16, 21, 17, 22, 14, 42, 18, 43, 19, 44, 20, 45, 21, 46, 23, 47, 24, 48, 25, 15, 25, 39, 14, 16, 27, 15, 28, 21, 29, 23, 30, 18, 31, 19, 32, 20, 33, 22, 34, 35, 24, 36, 37, 38, 40, 41, 26, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 16, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 21, bottom 14, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 23, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 18, bottom 3, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 19, bottom 17, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 20, bottom 18, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 19, bottom 22, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 8, bottom 15, below 35, parity any, type tetrahedral }, tetrahedral { center 22, above 3, top 20, bottom 24, below 36, parity clockwise, 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, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 6336, 10, -4 }, { -25043, 10, -4 }, { 17721, 10, -4 }, { -7634, 10, -4 }, { 28388, 10, -4 }, { 54088, 10, -4 }, { 53307, 10, -4 }, { -37707, 10, -4 }, { -1214, 10, -3 }, { 1508, 10, -3 }, { -47962, 10, -4 }, { -36519, 10, -4 }, { -5193, 10, -4 }, { -14103, 10, -4 }, { -27618, 10, -4 }, { -12641, 10, -4 }, { 18239, 10, -4 }, { 30184, 10, -4 }, { 43094, 10, -4 }, { 42037, 10, -4 }, { -33983, 10, -4 }, { 29201, 10, -4 }, { -4566, 10, -4 }, { 27094, 10, -4 }, { -45949, 10, -4 }, { -5371, 10, -3 }, { -249, 10, -3 }, { -15327, 10, -4 }, { -25858, 10, -4 }, { -14733, 10, -4 }, { 19221, 10, -4 }, { 30664, 10, -4 }, { 45225, 10, -4 }, { 42323, 10, -4 }, { -43108, 10, -4 }, { 29591, 10, -4 }, { -263, 10, -3 }, { 4938, 10, -4 }, { -36127, 10, -4 }, { 26031, 10, -4 }, { 35347, 10, -4 }, { -6285, 10, -4 }, { 25965, 10, -4 }, { 5446, 10, -3 }, { 5317, 10, -3 }, { -45033, 10, -4 }, { -6839, 10, -4 }, { 13901, 10, -4 }, { -47068, 10, -4 }, { -61814, 10, -4 }, { -58026, 10, -4 } }, y { { 11082, 10, -4 }, { 19094, 10, -4 }, { -718, 10, -3 }, { -14107, 10, -4 }, { 288, 10, -3 }, { 6752, 10, -4 }, { -12877, 10, -4 }, { 16981, 10, -4 }, { 42718, 10, -4 }, { -28028, 10, -4 }, { -20614, 10, -4 }, { -11428, 10, -4 }, { 8562, 10, -4 }, { -1366, 10, -4 }, { -2829, 10, -4 }, { 21651, 10, -4 }, { 6828, 10, -4 }, { 9901, 10, -4 }, { 5231, 10, -4 }, { -9445, 10, -4 }, { 10877, 10, -4 }, { -11786, 10, -4 }, { 30973, 10, -4 }, { -26591, 10, -4 }, { -19599, 10, -4 }, { -27679, 10, -4 }, { 4037, 10, -4 }, { 1713, 10, -4 }, { -7596, 10, -4 }, { 27032, 10, -4 }, { 12392, 10, -4 }, { 2054, 10, -3 }, { 11457, 10, -4 }, { -15901, 10, -4 }, { 9625, 10, -4 }, { -642, 10, -3 }, { 26317, 10, -4 }, { 3377, 10, -3 }, { -11025, 10, -4 }, { -32329, 10, -4 }, { -3071, 10, -3 }, { -1696, 10, -3 }, { -6312, 10, -4 }, { 16113, 10, -4 }, { -7263, 10, -4 }, { 23077, 10, -4 }, { 48488, 10, -4 }, { -3752, 10, -3 }, { -3492, 10, -3 }, { -33029, 10, -4 }, { -21091, 10, -4 } }, z { { 7726, 10, -4 }, { -9833, 10, -4 }, { -1643, 10, -4 }, { 7451, 10, -4 }, { 22527, 10, -4 }, { 12404, 10, -4 }, { -8782, 10, -4 }, { 10054, 10, -4 }, { -14405, 10, -4 }, { -19207, 10, -4 }, { -1039, 10, -3 }, { 7683, 10, -4 }, { -27, 10, -3 }, { 7264, 10, -4 }, { 226, 10, -4 }, { -3152, 10, -4 }, { 1161, 10, -4 }, { 10187, 10, -4 }, { 3467, 10, -4 }, { -759, 10, -4 }, { -2286, 10, -4 }, { -8845, 10, -4 }, { -12144, 10, -4 }, { -11856, 10, -4 }, { 1683, 10, -4 }, { 11736, 10, -4 }, { -9928, 10, -4 }, { 17716, 10, -4 }, { -9518, 10, -4 }, { 6188, 10, -4 }, { -8257, 10, -4 }, { 12727, 10, -4 }, { -531, 10, -3 }, { 8097, 10, -4 }, { -8228, 10, -4 }, { -18424, 10, -4 }, { -21864, 10, -4 }, { -7503, 10, -4 }, { 17829, 10, -4 }, { -2589, 10, -4 }, { -17741, 10, -4 }, { -1747, 10, -4 }, { 20497, 10, -4 }, { 15011, 10, -4 }, { -16721, 10, -4 }, { 8132, 10, -4 }, { -20162, 10, -4 }, { -20956, 10, -4 }, { 16535, 10, -4 }, { 6708, 10, -4 }, { 19326, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043FE8D300000001" }, { 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 { 670476, 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 { 106715, 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 { "10498660 4 18114737144672714485", "11552529 35 17846495937664811451", "12166972 35 16805601520595888543", "12363563 72 18114187479390548667", "12403259 226 18411415090483573440", "12623949 98 17845389845609757262", "13402501 40 18343024401883952890", "13544653 18 18272936067878685243", "13583140 156 16988560204276786961", "15342816 4 17967808383624157849", "15961568 22 18115028614803831708", "17349148 13 17022910016838072514", "17357779 13 18336532919983003647", "1813 80 18261404385689541037", "19141452 34 18341057320269188505", "20600515 1 17676499375020168215", "20693207 138 18055084159578649502", "221490 88 18200599077702486870", "23402539 116 18260257564443338993", "23557571 272 18336264561615031109", "23559900 14 18267582408408544924", "25222932 49 17752758301662222819", "5104073 3 18272650113082494962", "6913067 236 18270382988572282566", "7399639 24 18342727542624116256", "9709674 26 18125439718027450830" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46552, 10, -2 }, { 1081, 10, -2 }, { 368, 10, -2 }, { 144, 10, -2 }, { 24, 10, -2 }, { 172, 10, -2 }, { -6, 10, -2 }, { -734, 10, -2 }, { -206, 10, -2 }, { 298, 10, -2 }, { 2, 10, 0 }, { -66, 10, -2 }, { -12, 10, -2 }, { 216, 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 { 950959, 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 { 263, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 14, 25, 46, 56, 15, 58, 47, 42, 44, 34, 50, 8, 55, 30, 29, 35, 51, 16, 53, 23, 59, 45, 43, 20, 33, 10, 27, 40, 37, 19, 5, 48, 7, 38, 31, 24, 17, 39, 52, 41, 26, 2, 36, 22, 54, 18, 11, 13, 6, 57, 32, 60, 21, 3, 28, 49, 4, 12, 9 } } } } }, 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 { "34", "1 -0.56", "10 -0.68", "11 -0.57", "12 -0.73", "13 0.28", "14 0.28", "15 0.3", "16 0.28", "17 0.56", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.56", "22 0.28", "23 0.28", "24 0.28", "25 0.57", "26 0.06", "3 -0.56", "39 0.37", "4 -0.68", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 84, 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 13 14 15 16 21 rings", "6 3 17 18 19 20 22 rings" } } }, count { heavy-atom 26, atom-chiral 10, atom-chiral-def 9, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }