PC-Compounds ::= { { id { id cid 69850070 }, 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, 59, 60, 61, 62 }, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 17, 23, 26, 10, 11, 13, 13, 16, 17, 20, 50, 28, 31, 8, 9, 12, 33, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 42, 43, 44, 14, 15, 17, 18, 45, 18, 19, 46, 47, 48, 49, 21, 22, 24, 51, 25, 52, 24, 25, 53, 54, 27, 55, 56, 28, 57, 58, 29, 30, 59, 32, 60, 32, 61, 62 }, order { double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 59, 60, 61, 62 }, conformers { { x { { -22645, 10, -4 }, { 39333, 10, -4 }, { -32965, 10, -4 }, { -55346, 10, -4 }, { -1545, 10, -3 }, { 62067, 10, -4 }, { -13913, 10, -4 }, { -16213, 10, -4 }, { -16694, 10, -4 }, { -30264, 10, -4 }, { -30761, 10, -4 }, { 299, 10, -4 }, { -42678, 10, -4 }, { -3875, 10, -3 }, { -4845, 10, -3 }, { -64499, 10, -4 }, { -25012, 10, -4 }, { -61594, 10, -4 }, { -78501, 10, -4 }, { -1511, 10, -4 }, { 6449, 10, -4 }, { 4255, 10, -4 }, { 25939, 10, -4 }, { 20174, 10, -4 }, { 1798, 10, -3 }, { 45692, 10, -4 }, { 60209, 10, -4 }, { 61408, 10, -4 }, { 61778, 10, -4 }, { 62901, 10, -4 }, { 63152, 10, -4 }, { 63607, 10, -4 }, { -20896, 10, -4 }, { -14735, 10, -4 }, { -8809, 10, -4 }, { -9351, 10, -4 }, { -15536, 10, -4 }, { -37746, 10, -4 }, { -3105, 10, -3 }, { -31939, 10, -4 }, { -38266, 10, -4 }, { 7738, 10, -4 }, { 2199, 10, -4 }, { 1858, 10, -4 }, { -45906, 10, -4 }, { -69249, 10, -4 }, { -81819, 10, -4 }, { -79254, 10, -4 }, { -85248, 10, -4 }, { -18808, 10, -4 }, { 2083, 10, -4 }, { -125, 10, -3 }, { 2633, 10, -3 }, { 2203, 10, -3 }, { 45402, 10, -4 }, { 40739, 10, -4 }, { 65373, 10, -4 }, { 65402, 10, -4 }, { 61203, 10, -4 }, { 63219, 10, -4 }, { 63661, 10, -4 }, { 64481, 10, -4 } }, y { { -20352, 10, -4 }, { -2061, 10, -3 }, { 12698, 10, -4 }, { 6431, 10, -4 }, { -10705, 10, -4 }, { -429, 10, -4 }, { 34334, 10, -4 }, { 27252, 10, -4 }, { 24573, 10, -4 }, { 21301, 10, -4 }, { 18688, 10, -4 }, { 39846, 10, -4 }, { 2663, 10, -4 }, { -10478, 10, -4 }, { -20389, 10, -4 }, { -3477, 10, -4 }, { -1423, 10, -3 }, { -16905, 10, -4 }, { 624, 10, -4 }, { -13224, 10, -4 }, { -8882, 10, -4 }, { -20048, 10, -4 }, { -1819, 10, -3 }, { -11366, 10, -4 }, { -2253, 10, -3 }, { -21328, 10, -4 }, { -16826, 10, -4 }, { -2494, 10, -4 }, { 7638, 10, -4 }, { 20731, 10, -4 }, { 12427, 10, -4 }, { 23256, 10, -4 }, { 42771, 10, -4 }, { 34276, 10, -4 }, { 19255, 10, -4 }, { 16413, 10, -4 }, { 29654, 10, -4 }, { 2931, 10, -3 }, { 1554, 10, -3 }, { 11186, 10, -4 }, { 26493, 10, -4 }, { 31837, 10, -4 }, { 46965, 10, -4 }, { 4507, 10, -3 }, { -30858, 10, -4 }, { -24547, 10, -4 }, { -3991, 10, -4 }, { 11488, 10, -4 }, { -2394, 10, -4 }, { -5765, 10, -4 }, { -3545, 10, -4 }, { -23771, 10, -4 }, { -7951, 10, -4 }, { -28125, 10, -4 }, { -31707, 10, -4 }, { -14882, 10, -4 }, { -23166, 10, -4 }, { -18164, 10, -4 }, { 5564, 10, -4 }, { 28952, 10, -4 }, { 1386, 10, -3 }, { 33382, 10, -4 } }, z { { -1557, 10, -3 }, { 4127, 10, -4 }, { -1025, 10, -4 }, { 2813, 10, -4 }, { 4574, 10, -4 }, { 10518, 10, -4 }, { -3734, 10, -4 }, { 9653, 10, -4 }, { -15211, 10, -4 }, { 10542, 10, -4 }, { -14258, 10, -4 }, { -4603, 10, -4 }, { -25, 10, -4 }, { -1994, 10, -4 }, { -988, 10, -4 }, { 3714, 10, -4 }, { -5042, 10, -4 }, { 1917, 10, -4 }, { 6846, 10, -4 }, { 4465, 10, -4 }, { 15065, 10, -4 }, { -6249, 10, -4 }, { 424, 10, -3 }, { 14953, 10, -4 }, { -6361, 10, -4 }, { -8626, 10, -4 }, { -7405, 10, -4 }, { -2826, 10, -4 }, { -12271, 10, -4 }, { -7727, 10, -4 }, { 14559, 10, -4 }, { 5929, 10, -4 }, { -4507, 10, -4 }, { 17941, 10, -4 }, { 10913, 10, -4 }, { -14992, 10, -4 }, { -24857, 10, -4 }, { 1099, 10, -3 }, { 19844, 10, -4 }, { -22175, 10, -4 }, { -16021, 10, -4 }, { -3884, 10, -4 }, { 3497, 10, -4 }, { -14099, 10, -4 }, { -2421, 10, -4 }, { 2733, 10, -4 }, { 162, 10, -2 }, { 799, 10, -3 }, { -1228, 10, -4 }, { 12816, 10, -4 }, { 23468, 10, -4 }, { -1477, 10, -3 }, { 2323, 10, -3 }, { -14743, 10, -4 }, { -12135, 10, -4 }, { -1601, 10, -3 }, { -86, 10, -4 }, { -16968, 10, -4 }, { -22902, 10, -4 }, { -14813, 10, -4 }, { 25302, 10, -4 }, { 9696, 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 "0429D3D600000001" }, { 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 { 1097847, 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 { 50748, 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 { "10290309 65 18262791862106429487", "10670039 82 18335989701563150700", "10838868 160 18128526266943952976", "11101153 10 18410013229947683524", "12664476 115 18410856543362046278", "14394314 77 18410301289542626525", "14415361 192 17023168431819646364", "15001296 14 18042686290034943260", "15183329 4 17060064765477826474", "15276724 80 18341052930084436438", "15419008 145 18263068948148030568", "15685185 35 17606975164044241644", "15961568 22 18408604768928066876", "18393751 57 18341338816668631359", "19611394 137 18043261338705633339", "21315764 268 18337107865943716830", "23516275 100 18264767835021272604", "249057 3 10663807577388639731", "34797466 226 18130794434329084550", "3552219 110 18059870454370200481", "44317340 157 18273493460302973406", "46194498 28 18130230355084062190", "469060 322 16950566532243587253", "497634 4 18059862709884912161", "6176135 31 18051399962888501288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62688, 10, -2 }, { 1947, 10, -2 }, { 399, 10, -2 }, { 133, 10, -2 }, { 917, 10, -2 }, { 317, 10, -2 }, { 3, 10, -2 }, { 8, 10, -2 }, { 15, 10, -1 }, { 7, 10, -1 }, { -73, 10, -2 }, { 79, 10, -2 }, { 23, 10, -2 }, { 45, 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 { 1340369, 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 { 3449, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 54, 44, 24, 14, 47, 50, 61, 35, 23, 46, 4, 15, 62, 55, 28, 16, 56, 3, 32, 64, 10, 43, 41, 45, 17, 20, 33, 34, 63, 19, 26, 11, 40, 27, 49, 53, 36, 58, 57, 8, 18, 39, 13, 42, 30, 60, 59, 21, 6, 48, 9, 38, 52, 5, 37, 2, 12, 29, 7, 22, 31, 51 } } } } }, 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 { "39", "1 -0.57", "10 0.37", "11 0.37", "13 0.41", "14 0.09", "15 -0.15", "16 0.17", "17 0.54", "18 -0.15", "19 0.14", "2 -0.36", "20 0.12", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.28", "27 0.14", "28 0.17", "29 -0.15", "3 -0.84", "30 -0.15", "31 0.16", "32 -0.15", "4 -0.62", "45 0.15", "46 0.15", "5 -0.55", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15", "62 0.15" } }, { 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 { 92, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 20 21 22 23 24 25 rings", "6 3 7 8 9 10 11 rings", "6 4 13 14 15 16 18 rings", "6 6 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 9 } } }