PC-Compounds ::= { { id { id cid 53245521 }, 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, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 22, 29, 24, 30, 12, 13, 14, 15, 16, 19, 11, 14, 11, 18, 8, 9, 11, 31, 10, 32, 33, 10, 34, 35, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 44, 45, 18, 20, 21, 22, 23, 24, 46, 25, 47, 26, 27, 48, 25, 49, 28, 50, 28, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -51807, 10, -4 }, { 252, 10, -2 }, { -469, 10, -4 }, { -28267, 10, -4 }, { 16451, 10, -4 }, { 39621, 10, -4 }, { 33813, 10, -4 }, { 43759, 10, -4 }, { 44196, 10, -4 }, { 49513, 10, -4 }, { 29645, 10, -4 }, { -8813, 10, -4 }, { -7214, 10, -4 }, { 13189, 10, -4 }, { -21619, 10, -4 }, { -20035, 10, -4 }, { 22511, 10, -4 }, { 36015, 10, -4 }, { -38997, 10, -4 }, { 18856, 10, -4 }, { 45637, 10, -4 }, { -50657, 10, -4 }, { -38025, 10, -4 }, { 28679, 10, -4 }, { 42084, 10, -4 }, { -61343, 10, -4 }, { -48714, 10, -4 }, { -60373, 10, -4 }, { -64091, 10, -4 }, { 11256, 10, -4 }, { 25044, 10, -4 }, { 50957, 10, -4 }, { 39322, 10, -4 }, { 40125, 10, -4 }, { 51524, 10, -4 }, { 44633, 10, -4 }, { 60348, 10, -4 }, { -11313, 10, -4 }, { -3305, 10, -4 }, { -669, 10, -4 }, { -9152, 10, -4 }, { -27943, 10, -4 }, { -19115, 10, -4 }, { -1747, 10, -3 }, { -25458, 10, -4 }, { 8304, 10, -4 }, { 56199, 10, -4 }, { -29178, 10, -4 }, { 49864, 10, -4 }, { -70703, 10, -4 }, { -47964, 10, -4 }, { -68689, 10, -4 }, { -63256, 10, -4 }, { -72543, 10, -4 }, { -65737, 10, -4 }, { 10329, 10, -4 }, { 6525, 10, -4 }, { 6168, 10, -4 } }, y { { 778, 10, -3 }, { 45936, 10, -4 }, { 2139, 10, -4 }, { 5979, 10, -4 }, { -1395, 10, -3 }, { -7334, 10, -4 }, { -31028, 10, -4 }, { -35036, 10, -4 }, { -36263, 10, -4 }, { -45337, 10, -4 }, { -16402, 10, -4 }, { -2086, 10, -4 }, { 3171, 10, -4 }, { -912, 10, -4 }, { 6305, 10, -4 }, { 11418, 10, -4 }, { 9417, 10, -4 }, { 5593, 10, -4 }, { -2546, 10, -4 }, { 22966, 10, -4 }, { 15655, 10, -4 }, { -1548, 10, -4 }, { -12163, 10, -4 }, { 32812, 10, -4 }, { 29149, 10, -4 }, { -10164, 10, -4 }, { -2078, 10, -3 }, { -19781, 10, -4 }, { 8063, 10, -4 }, { 48948, 10, -4 }, { -37712, 10, -4 }, { -27284, 10, -4 }, { -39248, 10, -4 }, { -415, 10, -2 }, { -28876, 10, -4 }, { -5514, 10, -3 }, { -46712, 10, -4 }, { -12713, 10, -4 }, { -905, 10, -4 }, { 8091, 10, -4 }, { -6913, 10, -4 }, { 2517, 10, -4 }, { 16695, 10, -4 }, { 21814, 10, -4 }, { 11718, 10, -4 }, { 25424, 10, -4 }, { 13051, 10, -4 }, { -13292, 10, -4 }, { 36731, 10, -4 }, { -9991, 10, -4 }, { -28267, 10, -4 }, { -26497, 10, -4 }, { 1606, 10, -3 }, { 10632, 10, -4 }, { -1244, 10, -4 }, { 59838, 10, -4 }, { 44796, 10, -4 }, { 45868, 10, -4 } }, z { { -1385, 10, -3 }, { 2303, 10, -4 }, { 332, 10, -4 }, { 126, 10, -3 }, { -932, 10, -4 }, { -1029, 10, -4 }, { -2267, 10, -4 }, { -13361, 10, -4 }, { 7873, 10, -4 }, { -3417, 10, -4 }, { -1344, 10, -4 }, { -11063, 10, -4 }, { 13372, 10, -4 }, { -12, 10, -3 }, { -11796, 10, -4 }, { 12065, 10, -4 }, { 278, 10, -4 }, { -216, 10, -4 }, { 3611, 10, -4 }, { 1123, 10, -4 }, { 162, 10, -4 }, { -3979, 10, -4 }, { 13669, 10, -4 }, { 1483, 10, -4 }, { 1002, 10, -4 }, { -1512, 10, -4 }, { 16137, 10, -4 }, { 8546, 10, -4 }, { -21087, 10, -4 }, { 2757, 10, -4 }, { -2473, 10, -4 }, { -16242, 10, -4 }, { -22424, 10, -4 }, { 16566, 10, -4 }, { 11328, 10, -4 }, { -3883, 10, -4 }, { -3719, 10, -4 }, { -9962, 10, -4 }, { -20475, 10, -4 }, { 20671, 10, -4 }, { 17141, 10, -4 }, { -19894, 10, -4 }, { -14274, 10, -4 }, { 9649, 10, -4 }, { 21589, 10, -4 }, { 1408, 10, -4 }, { -202, 10, -4 }, { 19818, 10, -4 }, { 1276, 10, -4 }, { -6985, 10, -4 }, { 23969, 10, -4 }, { 10476, 10, -4 }, { -28521, 10, -4 }, { -1461, 10, -3 }, { -26623, 10, -4 }, { 3418, 10, -4 }, { 11722, 10, -4 }, { -6442, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032C765100000004" }, { 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 { 1405841, 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 { 50924, 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 { "10411042 1 18195528091563000294", "10673678 19 17969518180879195236", "10835480 77 18335695066574835213", "11719270 70 18338793524732983248", "12107183 9 17982747281108374609", "12730499 353 18337397161686588688", "13009979 54 17702673120913553466", "131258 43 18058466322424760670", "13533116 47 18411987965964101499", "13583140 156 18337389443762278909", "13757389 114 16605216883796391708", "13782708 43 17967533432861687883", "13955234 65 18341896354630132112", "14790565 3 17619632818304624542", "14910302 57 17748824094955792159", "16989378 47 17773619156003939126", "16990366 60 18261955129500200786", "16991971 28 18270125596406356582", "16992752 21 18051142398316292334", "17492 89 18340773658489388699", "17844677 252 18340775913959304425", "1813 80 17986397681398625070", "19319366 153 17986390207759780264", "21033650 10 16298951931557883989", "21049683 271 18335713728407690150", "21344244 78 18200861899556688024", "22033318 11 17770816488069539817", "22393880 68 17894346645062032331", "23559900 14 18408599241331316379", "23845131 108 17905606958326465546", "255183 451 18200887166797003846", "3178227 256 18267028426484312744", "32027 91 18263360304869458907", "3504750 166 17035565151478980002", "4015057 19 18410848850928023241", "4073 2 18114185271977818683", "4144715 1 18260553329562493377", "4403749 210 17762331818709982544", "5104073 3 18130511825237999331", "5283173 99 17967805073038302933", "5309563 4 18195530290354374662", "59755656 215 18336271240452589732", "6695519 79 17765451119895681395", "6697151 62 18193815099100429807", "7970288 3 18050288068390020906", "9777508 108 17260187117420297840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58572, 10, -2 }, { 1475, 10, -2 }, { 557, 10, -2 }, { 13, 10, -1 }, { 1868, 10, -2 }, { 158, 10, -2 }, { 21, 10, -2 }, { -929, 10, -2 }, { 212, 10, -2 }, { -1211, 10, -2 }, { -33, 10, -2 }, { 205, 10, -2 }, { -32, 10, -2 }, { 244, 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 { 1276781, 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 { 3185, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 89, 71, 8, 5, 43, 67, 36, 80, 53, 29, 86, 33, 18, 24, 78, 55, 47, 75, 37, 13, 77, 76, 57, 66, 54, 65, 21, 16, 72, 17, 56, 63, 51, 6, 79, 81, 39, 91, 35, 92, 74, 83, 45, 42, 10, 73, 84, 27, 44, 49, 87, 59, 64, 20, 58, 46, 90, 14, 26, 88, 41, 40, 19, 15, 34, 70, 1, 50, 62, 32, 25, 61, 85, 22, 30, 48, 11, 60, 82, 3, 68, 28, 23, 31, 7, 52, 38, 12, 69, 9, 2 } } } } }, 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 { "33", "1 -0.36", "11 0.51", "12 0.37", "13 0.37", "14 0.41", "15 0.37", "16 0.37", "18 0.31", "19 0.1", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.84", "30 0.28", "4 -0.84", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "6 -0.62", "7 0.11" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "3 3 5 14 cation", "3 5 6 11 cation", "4 7 8 9 10 rings", "6 17 18 20 21 24 25 rings", "6 19 22 23 26 27 28 rings", "6 3 4 12 13 15 16 rings", "6 5 6 11 14 17 18 rings" } } }, count { heavy-atom 30, 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 } } }