PC-Compounds ::= { { id { id cid 71299562 }, 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, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 14, 15, 15, 19, 21, 22, 16, 42, 17, 43, 18, 44, 20, 45, 22, 46, 23, 47, 24, 48, 25, 13, 25, 37, 15, 16, 27, 18, 20, 28, 29, 17, 30, 19, 31, 21, 32, 23, 33, 22, 34, 24, 35, 36, 38, 39, 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 12, top 15, bottom 16, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 18, bottom 20, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 17, bottom 13, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 16, bottom 19, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 14, bottom 21, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 23, bottom 17, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 14, bottom 22, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 18, bottom 24, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 8, bottom 20, below 36, 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, 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 { { 1351, 10, -4 }, { -10426, 10, -4 }, { 41476, 10, -4 }, { -30869, 10, -4 }, { -38992, 10, -4 }, { 21193, 10, -4 }, { 18217, 10, -4 }, { 32087, 10, -4 }, { -6379, 10, -4 }, { 61666, 10, -4 }, { -35985, 10, -4 }, { -25519, 10, -4 }, { -21915, 10, -4 }, { 13877, 10, -4 }, { -8727, 10, -4 }, { -33175, 10, -4 }, { -33648, 10, -4 }, { 2442, 10, -3 }, { -19665, 10, -4 }, { 18124, 10, -4 }, { 38247, 10, -4 }, { 32217, 10, -4 }, { -19566, 10, -4 }, { 49217, 10, -4 }, { -32262, 10, -4 }, { -34965, 10, -4 }, { -20347, 10, -4 }, { 13068, 10, -4 }, { -5535, 10, -4 }, { -42803, 10, -4 }, { -40262, 10, -4 }, { 24394, 10, -4 }, { -15896, 10, -4 }, { 10844, 10, -4 }, { 38604, 10, -4 }, { 35589, 10, -4 }, { -23492, 10, -4 }, { -26277, 10, -4 }, { -22432, 10, -4 }, { 49691, 10, -4 }, { 47665, 10, -4 }, { -38172, 10, -4 }, { -47899, 10, -4 }, { 21115, 10, -4 }, { 20447, 10, -4 }, { 39449, 10, -4 }, { -656, 10, -3 }, { 68501, 10, -4 }, { -42816, 10, -4 }, { -38239, 10, -4 }, { -25887, 10, -4 } }, y { { 7992, 10, -4 }, { -12127, 10, -4 }, { 2484, 10, -4 }, { -4603, 10, -4 }, { -13028, 10, -4 }, { 6614, 10, -4 }, { 14382, 10, -4 }, { -18581, 10, -4 }, { -39033, 10, -4 }, { 3727, 10, -4 }, { 3225, 10, -3 }, { 13326, 10, -4 }, { 7171, 10, -4 }, { 1283, 10, -4 }, { -617, 10, -4 }, { -1978, 10, -4 }, { -15271, 10, -4 }, { 8269, 10, -4 }, { -21538, 10, -4 }, { 1086, 10, -4 }, { 2171, 10, -4 }, { -4607, 10, -4 }, { -33887, 10, -4 }, { 9792, 10, -4 }, { 25369, 10, -4 }, { 29353, 10, -4 }, { 15306, 10, -4 }, { -9096, 10, -4 }, { -3839, 10, -4 }, { 3214, 10, -4 }, { -2238, 10, -3 }, { 19028, 10, -4 }, { -24396, 10, -4 }, { -4687, 10, -4 }, { -8273, 10, -4 }, { -3223, 10, -4 }, { 8189, 10, -4 }, { -41612, 10, -4 }, { -31401, 10, -4 }, { 20192, 10, -4 }, { 9592, 10, -4 }, { -10183, 10, -4 }, { -9283, 10, -4 }, { -2911, 10, -4 }, { 13807, 10, -4 }, { -22534, 10, -4 }, { -46895, 10, -4 }, { 8751, 10, -4 }, { 22966, 10, -4 }, { 3978, 10, -3 }, { 28335, 10, -4 } }, z { { -1006, 10, -4 }, { 2026, 10, -4 }, { 8008, 10, -4 }, { -26304, 10, -4 }, { 8242, 10, -4 }, { -22327, 10, -4 }, { 19984, 10, -4 }, { 13603, 10, -4 }, { 5821, 10, -4 }, { -10361, 10, -4 }, { -3433, 10, -4 }, { 5175, 10, -4 }, { -7425, 10, -4 }, { 62, 10, -4 }, { -6247, 10, -4 }, { -12458, 10, -4 }, { -4791, 10, -4 }, { -8545, 10, -4 }, { -3575, 10, -4 }, { 14755, 10, -4 }, { -5918, 10, -4 }, { 16315, 10, -4 }, { 5367, 10, -4 }, { -133, 10, -2 }, { 6035, 10, -4 }, { 20297, 10, -4 }, { -14631, 10, -4 }, { -3477, 10, -4 }, { -16256, 10, -4 }, { -11676, 10, -4 }, { -9885, 10, -4 }, { -6437, 10, -4 }, { -13485, 10, -4 }, { 2057, 10, -3 }, { -9298, 10, -4 }, { 2665, 10, -3 }, { 13705, 10, -4 }, { 1491, 10, -4 }, { 15636, 10, -4 }, { -9902, 10, -4 }, { -24129, 10, -4 }, { -2948, 10, -3 }, { 7155, 10, -4 }, { -24285, 10, -4 }, { 29432, 10, -4 }, { 18573, 10, -4 }, { 11541, 10, -4 }, { -15115, 10, -4 }, { 24434, 10, -4 }, { 2065, 10, -3 }, { 26314, 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 "043FF1EA00000001" }, { 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 { 657242, 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 { 106695, 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 { "10366900 7 18129936892194115110", "10369192 42 14202558290140116238", "107951 10 18269854033406348455", "11796584 16 17988089877270462918", "12173636 292 18409724041594571261", "12553582 1 18118960532218112043", "12788726 201 18411981403528340795", "13140716 1 18050565445887952643", "133893 2 17756406194065429671", "14251757 17 16773238375295737897", "14251757 5 18190465045979228810", "16752209 62 18338782482029186475", "18186145 218 16200429173990461078", "20510252 161 18341037614890357561", "20600515 1 18050821589374378753", "21033650 10 17917433099052018008", "21524375 3 17985260773464196021", "23493267 7 18271814510115174500", "23557571 272 18051398866874157656", "23559900 14 18267014153848928612", "469060 322 18339095847607738009", "57527295 17 17130987555714153429", "6034566 193 18113902619927101893", "81228 2 18200875179791005137" } }, { 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 }, { 959, 10, -2 }, { 335, 10, -2 }, { 191, 10, -2 }, { 986, 10, -2 }, { 118, 10, -2 }, { 19, 10, -2 }, { -307, 10, -2 }, { 166, 10, -2 }, { -519, 10, -2 }, { -155, 10, -2 }, { 4, 10, -1 }, { -46, 10, -2 }, { -148, 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 { 95095, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2628, 10, -1 } } } } }, 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, 66, 31, 72, 60, 36, 12, 39, 25, 49, 20, 26, 4, 21, 51, 2, 29, 24, 27, 67, 55, 69, 70, 16, 33, 35, 62, 38, 46, 18, 47, 61, 42, 73, 59, 53, 11, 71, 13, 64, 48, 22, 45, 68, 10, 19, 57, 17, 43, 23, 15, 28, 34, 65, 41, 14, 32, 63, 56, 40, 37, 52, 5, 58, 50, 8, 7, 54, 9, 44, 6, 30, 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 { "34", "1 -0.56", "10 -0.68", "11 -0.57", "12 -0.73", "13 0.3", "14 0.28", "15 0.56", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.28", "22 0.56", "23 0.28", "24 0.28", "25 0.57", "26 0.06", "3 -0.56", "37 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 15 16 17 19 rings", "6 3 14 18 20 21 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 } } }