PC-Compounds ::= { { id { id cid 54756990 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85 }, element { o, o, o, o, 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, 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, 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, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 9, 21, 8, 31, 19, 69, 27, 80, 11, 18, 22, 7, 10, 11, 13, 9, 15, 16, 9, 12, 14, 41, 12, 42, 43, 17, 44, 19, 45, 14, 46, 47, 48, 49, 18, 50, 51, 20, 21, 20, 52, 53, 54, 55, 23, 25, 26, 27, 24, 56, 57, 30, 58, 59, 28, 29, 60, 61, 62, 63, 32, 64, 32, 29, 65, 66, 67, 68, 33, 34, 35, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 36, 37, 38, 81, 39, 82, 40, 83, 40, 84, 85 }, order { 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 10, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 15, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 9, bottom 12, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 7, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 6, bottom 17, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 19, bottom 10, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 12, bottom 23, below 25, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85 }, conformers { { x { { 18307, 10, -4 }, { -10771, 10, -4 }, { -22146, 10, -4 }, { 37009, 10, -4 }, { 29337, 10, -4 }, { 14276, 10, -4 }, { 20957, 10, -4 }, { -1978, 10, -4 }, { 11794, 10, -4 }, { 1752, 10, -4 }, { 25541, 10, -4 }, { -7568, 10, -4 }, { 8393, 10, -4 }, { -349, 10, -4 }, { 2702, 10, -3 }, { 31311, 10, -4 }, { 37885, 10, -4 }, { 35655, 10, -4 }, { -22049, 10, -4 }, { 39973, 10, -4 }, { 2971, 10, -3 }, { 37261, 10, -4 }, { -30837, 10, -4 }, { 3531, 10, -3 }, { -26627, 10, -4 }, { 48847, 10, -4 }, { 3828, 10, -3 }, { 23204, 10, -4 }, { 36771, 10, -4 }, { -46182, 10, -4 }, { -8568, 10, -4 }, { 48152, 10, -4 }, { -52643, 10, -4 }, { -48256, 10, -4 }, { -53327, 10, -4 }, { -52953, 10, -4 }, { -6017, 10, -3 }, { -59421, 10, -4 }, { -66638, 10, -4 }, { -66264, 10, -4 }, { 10259, 10, -4 }, { -3057, 10, -4 }, { 4388, 10, -4 }, { 21252, 10, -4 }, { -7444, 10, -4 }, { 2388, 10, -4 }, { 16083, 10, -4 }, { 4897, 10, -4 }, { -9766, 10, -4 }, { 1894, 10, -3 }, { 33081, 10, -4 }, { 35988, 10, -4 }, { 4718, 10, -3 }, { 45603, 10, -4 }, { 37193, 10, -4 }, { 34303, 10, -4 }, { 47945, 10, -4 }, { -26918, 10, -4 }, { -30332, 10, -4 }, { 39105, 10, -4 }, { -36492, 10, -4 }, { -26197, 10, -4 }, { -20368, 10, -4 }, { 55946, 10, -4 }, { 18566, 10, -4 }, { 16267, 10, -4 }, { 38942, 10, -4 }, { 41238, 10, -4 }, { -29848, 10, -4 }, { -14056, 10, -4 }, { -13208, 10, -4 }, { 1676, 10, -4 }, { 55055, 10, -4 }, { -51122, 10, -4 }, { -63462, 10, -4 }, { -48366, 10, -4 }, { -58866, 10, -4 }, { -4468, 10, -3 }, { -43046, 10, -4 }, { 43883, 10, -4 }, { -4763, 10, -3 }, { -60817, 10, -4 }, { -59111, 10, -4 }, { -71973, 10, -4 }, { -71296, 10, -4 } }, y { { 27668, 10, -4 }, { 23388, 10, -4 }, { -1998, 10, -4 }, { 47696, 10, -4 }, { -23621, 10, -4 }, { -5015, 10, -4 }, { 3617, 10, -4 }, { 13459, 10, -4 }, { 14702, 10, -4 }, { -11757, 10, -4 }, { -14679, 10, -4 }, { -839, 10, -4 }, { 3786, 10, -4 }, { 15084, 10, -4 }, { -4886, 10, -4 }, { 11777, 10, -4 }, { -674, 10, -3 }, { -16533, 10, -4 }, { -292, 10, -3 }, { 7197, 10, -4 }, { 25115, 10, -4 }, { -35124, 10, -4 }, { 8532, 10, -4 }, { -46735, 10, -4 }, { -16973, 10, -4 }, { 16491, 10, -4 }, { 345, 10, -2 }, { -55446, 10, -4 }, { -60671, 10, -4 }, { 6335, 10, -4 }, { 35986, 10, -4 }, { 30021, 10, -4 }, { 20395, 10, -4 }, { -753, 10, -4 }, { -582, 10, -4 }, { 5134, 10, -4 }, { -1256, 10, -3 }, { -1128, 10, -4 }, { -18822, 10, -4 }, { -13105, 10, -4 }, { 13853, 10, -4 }, { -17683, 10, -4 }, { -18919, 10, -4 }, { -20876, 10, -4 }, { -2072, 10, -4 }, { -252, 10, -3 }, { 8098, 10, -4 }, { 24399, 10, -4 }, { 15986, 10, -4 }, { -8988, 10, -4 }, { 1348, 10, -4 }, { -5656, 10, -4 }, { -12465, 10, -4 }, { -1282, 10, -3 }, { -23282, 10, -4 }, { -3819, 10, -3 }, { -32701, 10, -4 }, { 11597, 10, -4 }, { 16928, 10, -4 }, { -45043, 10, -4 }, { -19563, 10, -4 }, { -18459, 10, -4 }, { -24769, 10, -4 }, { 13518, 10, -4 }, { -59363, 10, -4 }, { -53278, 10, -4 }, { -62021, 10, -4 }, { -68127, 10, -4 }, { -6846, 10, -4 }, { 43326, 10, -4 }, { 36373, 10, -4 }, { 39578, 10, -4 }, { 37114, 10, -4 }, { 26753, 10, -4 }, { 19639, 10, -4 }, { 25749, 10, -4 }, { -962, 10, -4 }, { -11056, 10, -4 }, { 4581, 10, -4 }, { 52624, 10, -4 }, { 14407, 10, -4 }, { -17414, 10, -4 }, { 331, 10, -3 }, { -28147, 10, -4 }, { -17984, 10, -4 } }, z { { 9939, 10, -4 }, { 9835, 10, -4 }, { -10978, 10, -4 }, { 274, 10, -4 }, { 1645, 10, -4 }, { -4496, 10, -4 }, { 647, 10, -3 }, { 4758, 10, -4 }, { 1186, 10, -3 }, { 1771, 10, -4 }, { -9542, 10, -4 }, { 7827, 10, -4 }, { -16081, 10, -4 }, { -10442, 10, -4 }, { 1784, 10, -3 }, { -216, 10, -4 }, { -15572, 10, -4 }, { 12808, 10, -4 }, { 3302, 10, -4 }, { -10004, 10, -4 }, { 2736, 10, -4 }, { -2574, 10, -4 }, { 9053, 10, -4 }, { 6628, 10, -4 }, { 7234, 10, -4 }, { -15416, 10, -4 }, { -2579, 10, -4 }, { 4975, 10, -4 }, { 1257, 10, -4 }, { 1167, 10, -3 }, { 363, 10, -3 }, { -11488, 10, -4 }, { 1318, 10, -3 }, { 2525, 10, -3 }, { -105, 10, -4 }, { -12823, 10, -4 }, { 1958, 10, -4 }, { -23478, 10, -4 }, { -8695, 10, -4 }, { -21415, 10, -4 }, { 227, 10, -2 }, { -6092, 10, -4 }, { 9633, 10, -4 }, { -17532, 10, -4 }, { 18766, 10, -4 }, { -22767, 10, -4 }, { -22567, 10, -4 }, { -12929, 10, -4 }, { -15922, 10, -4 }, { 24034, 10, -4 }, { 2455, 10, -3 }, { -26339, 10, -4 }, { -14682, 10, -4 }, { 10057, 10, -4 }, { 21306, 10, -4 }, { -12694, 10, -4 }, { -3181, 10, -4 }, { 18832, 10, -4 }, { 2011, 10, -4 }, { 16628, 10, -4 }, { 3561, 10, -4 }, { 18061, 10, -4 }, { 2773, 10, -4 }, { -23085, 10, -4 }, { 13946, 10, -4 }, { -3055, 10, -4 }, { -9267, 10, -4 }, { 7723, 10, -4 }, { -14358, 10, -4 }, { 9641, 10, -4 }, { -628, 10, -3 }, { 3264, 10, -4 }, { -16002, 10, -4 }, { 4389, 10, -4 }, { 14826, 10, -4 }, { 21744, 10, -4 }, { 28046, 10, -4 }, { 25458, 10, -4 }, { 33294, 10, -4 }, { -453, 10, -3 }, { -14727, 10, -4 }, { 11631, 10, -4 }, { -33386, 10, -4 }, { -7095, 10, -4 }, { -29711, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.05" }, value sval "0343867E00000001" }, { 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 { 2101149, 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 { 67841, 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 { "10622 236 18200867362887437255", "10675989 125 18335135392916368387", "11135926 11 18335149712548108754", 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"4058900 60 18265903638673040038", "44317340 157 18408324368104526309", "57527295 17 18272939323485189849", "6058803 2 18129114337417238129", "6700243 42 17051356389063855150", "70251023 43 18264482901713842099" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 79472, 10, -2 }, { 1421, 10, -2 }, { 592, 10, -2 }, { 18, 10, -1 }, { 235, 10, -1 }, { 69, 10, -1 }, { -23, 10, -2 }, { 317, 10, -2 }, { -448, 10, -2 }, { -1227, 10, -2 }, { 81, 10, -2 }, { 194, 10, -2 }, { -12, 10, -2 }, { -233, 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 { 1776026, 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 { 4184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.05" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.05" }, value ivec { 1, 6, 8, 10, 9, 3, 4, 7, 5, 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 { "44", "1 -0.36", "11 0.27", "16 -0.14", "17 0.14", "18 0.27", "19 0.28", "2 -0.56", "20 -0.14", "21 0.08", "22 0.37", "24 -0.19", "26 -0.15", "27 0.08", "28 -0.2", "29 -0.2", "3 -0.68", "30 0.14", "31 0.28", "32 -0.15", "35 -0.14", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.53", "40 -0.15", "5 -0.81", "60 0.1", "64 0.15", "65 0.1", "66 0.1", "67 0.1", "68 0.1", "69 0.4", "7 0.14", "73 0.15", "8 0.28", "80 0.45", "81 0.15", "82 0.15", "83 0.15", "84 0.15", "85 0.15", "9 0.28" } }, { 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 { 94, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "3 30 33 34 hydrophobe", "5 1 7 9 16 21 rings", "6 16 20 21 26 27 32 rings", "6 35 36 37 38 39 40 rings", "6 5 6 7 11 15 18 rings", "6 6 7 11 16 17 20 rings", "8 6 7 8 9 10 12 13 14 rings" } } }, count { heavy-atom 40, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }