PC-Compounds ::= { { id { id cid 56832487 }, 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 }, element { cl, s, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39 }, aid2 { 40, 7, 8, 11, 35, 14, 21, 32, 33, 19, 23, 72, 31, 15, 17, 19, 16, 28, 30, 31, 71, 14, 15, 18, 41, 16, 42, 43, 44, 45, 46, 23, 24, 47, 48, 49, 50, 20, 21, 27, 29, 25, 26, 31, 51, 52, 53, 54, 55, 56, 32, 57, 58, 33, 59, 60, 30, 61, 62, 63, 64, 34, 65, 34, 66, 67, 68, 69, 70, 36, 37, 38, 73, 39, 74, 40, 75, 40, 76 }, order { single, double, double, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 18, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 16, bottom 13, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 10, top 23, bottom 24, below 47, 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 }, conformers { { x { { -90801, 10, -4 }, { -32283, 10, -4 }, { -8525, 10, -4 }, { 81946, 10, -4 }, { 12938, 10, -4 }, { -23479, 10, -4 }, { -33095, 10, -4 }, { -26317, 10, -4 }, { 47433, 10, -4 }, { 723, 10, -4 }, { -24725, 10, -4 }, { 46003, 10, -4 }, { -1554, 10, -3 }, { -13867, 10, -4 }, { -2237, 10, -4 }, { -27169, 10, -4 }, { -5088, 10, -4 }, { -20959, 10, -4 }, { 9161, 10, -4 }, { 13899, 10, -4 }, { 4939, 10, -4 }, { 6742, 10, -3 }, { -13916, 10, -4 }, { 5962, 10, -4 }, { 73597, 10, -4 }, { 73612, 10, -4 }, { 27618, 10, -4 }, { -24309, 10, -4 }, { 9632, 10, -4 }, { 32307, 10, -4 }, { 52536, 10, -4 }, { 75024, 10, -4 }, { 74876, 10, -4 }, { 23336, 10, -4 }, { -48781, 10, -4 }, { -51992, 10, -4 }, { -58566, 10, -4 }, { -64984, 10, -4 }, { -71561, 10, -4 }, { -7477, 10, -3 }, { -22798, 10, -4 }, { -7273, 10, -4 }, { 6066, 10, -4 }, { -2402, 10, -4 }, { -32265, 10, -4 }, { -33877, 10, -4 }, { -11284, 10, -4 }, { -1449, 10, -3 }, { -21581, 10, -4 }, { -31055, 10, -4 }, { 69428, 10, -4 }, { -19503, 10, -4 }, { -8196, 10, -4 }, { 11799, 10, -4 }, { 1637, 10, -4 }, { 1292, 10, -3 }, { 83637, 10, -4 }, { 67869, 10, -4 }, { 67934, 10, -4 }, { 83687, 10, -4 }, { 34614, 10, -4 }, { -33902, 10, -4 }, { -16532, 10, -4 }, { -21697, 10, -4 }, { 2755, 10, -4 }, { 80937, 10, -4 }, { 65422, 10, -4 }, { 65074, 10, -4 }, { 80521, 10, -4 }, { 26242, 10, -4 }, { 51847, 10, -4 }, { -28968, 10, -4 }, { -44518, 10, -4 }, { -56281, 10, -4 }, { -6734, 10, -3 }, { -79081, 10, -4 } }, y { { -31273, 10, -4 }, { -16784, 10, -4 }, { 8954, 10, -4 }, { -32262, 10, -4 }, { 36757, 10, -4 }, { 59913, 10, -4 }, { -4877, 10, -4 }, { -28845, 10, -4 }, { -24595, 10, -4 }, { 3636, 10, -3 }, { -12769, 10, -4 }, { -1167, 10, -4 }, { 22262, 10, -4 }, { 8026, 10, -4 }, { 30148, 10, -4 }, { 607, 10, -4 }, { 49541, 10, -4 }, { 21744, 10, -4 }, { 30905, 10, -4 }, { 1704, 10, -3 }, { 6464, 10, -4 }, { -12052, 10, -4 }, { 4941, 10, -3 }, { 59956, 10, -4 }, { -24288, 10, -4 }, { -947, 10, -3 }, { 14505, 10, -4 }, { -23369, 10, -4 }, { -6665, 10, -4 }, { 1401, 10, -4 }, { -1354, 10, -3 }, { -36099, 10, -4 }, { -22254, 10, -4 }, { -9159, 10, -4 }, { -2087, 10, -3 }, { -34015, 10, -4 }, { -10943, 10, -4 }, { -37232, 10, -4 }, { -1416, 10, -3 }, { -27304, 10, -4 }, { 27764, 10, -4 }, { 2193, 10, -4 }, { 23642, 10, -4 }, { 38213, 10, -4 }, { -34, 10, -3 }, { 635, 10, -3 }, { 52216, 10, -4 }, { 15715, 10, -4 }, { 31807, 10, -4 }, { 17559, 10, -4 }, { -3387, 10, -4 }, { 40013, 10, -4 }, { 50718, 10, -4 }, { 59181, 10, -4 }, { 70027, 10, -4 }, { 59276, 10, -4 }, { -21488, 10, -4 }, { -27292, 10, -4 }, { -1984, 10, -4 }, { -5403, 10, -4 }, { 22709, 10, -4 }, { -24174, 10, -4 }, { -20981, 10, -4 }, { -33016, 10, -4 }, { -14991, 10, -4 }, { -43949, 10, -4 }, { -40614, 10, -4 }, { -26129, 10, -4 }, { -20214, 10, -4 }, { -19544, 10, -4 }, { 7082, 10, -4 }, { 59454, 10, -4 }, { -41892, 10, -4 }, { -636, 10, -4 }, { -47514, 10, -4 }, { -6321, 10, -4 } }, z { { -6776, 10, -4 }, { 10874, 10, -4 }, { 2193, 10, -4 }, { -944, 10, -3 }, { 15958, 10, -4 }, { 9924, 10, -4 }, { 19131, 10, -4 }, { 16313, 10, -4 }, { 2464, 10, -4 }, { -3941, 10, -4 }, { -4165, 10, -4 }, { 4681, 10, -4 }, { -17048, 10, -4 }, { -1114, 10, -3 }, { -16966, 10, -4 }, { -982, 10, -3 }, { -1657, 10, -4 }, { -31382, 10, -4 }, { 5808, 10, -4 }, { 409, 10, -3 }, { 2357, 10, -4 }, { 5204, 10, -4 }, { 10805, 10, -4 }, { -449, 10, -4 }, { 11967, 10, -4 }, { -8531, 10, -4 }, { 4947, 10, -4 }, { -14622, 10, -4 }, { 1551, 10, -4 }, { 3918, 10, -4 }, { 3956, 10, -4 }, { 2421, 10, -4 }, { -16738, 10, -4 }, { 2236, 10, -4 }, { 5898, 10, -4 }, { 251, 10, -3 }, { 537, 10, -3 }, { -1409, 10, -4 }, { 145, 10, -3 }, { -194, 10, -3 }, { -10917, 10, -4 }, { -17741, 10, -4 }, { -19938, 10, -4 }, { -24402, 10, -4 }, { -19459, 10, -4 }, { -3343, 10, -4 }, { -1031, 10, -3 }, { -37843, 10, -4 }, { -3567, 10, -3 }, { -31744, 10, -4 }, { 11648, 10, -4 }, { 11538, 10, -4 }, { 20046, 10, -4 }, { 8761, 10, -4 }, { -566, 10, -4 }, { -8887, 10, -4 }, { 15415, 10, -4 }, { 20816, 10, -4 }, { -1417, 10, -3 }, { -6964, 10, -4 }, { 6385, 10, -4 }, { -19803, 10, -4 }, { -21946, 10, -4 }, { -10184, 10, -4 }, { 459, 10, -4 }, { 7257, 10, -4 }, { -256, 10, -4 }, { -19745, 10, -4 }, { -25894, 10, -4 }, { 1476, 10, -4 }, { 5864, 10, -4 }, { 17937, 10, -4 }, { 281, 10, -3 }, { 7924, 10, -4 }, { -4034, 10, -4 }, { 1073, 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 "036331E700000001" }, { 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 { 1141826, 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 { 60921, 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 18410854369364873728", "11062273 19 18193566789697836901", "11227688 84 18340470184949209774", "11297750 10 18188478168744438829", "11331351 85 18271522086934653365", "117089 54 18408606971829837439", "13248334 5 18050567644827325192", "13631057 29 18187644661890022938", "13673619 4 18334011713565685535", 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18260544550470362783", "6697151 62 18194373771862471239", "6700243 42 17913241709873073052", "9896288 288 18127975200425787937" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 77287, 10, -2 }, { 2152, 10, -2 }, { 787, 10, -2 }, { 162, 10, -2 }, { 803, 10, -2 }, { 1337, 10, -2 }, { -83, 10, -2 }, { -4284, 10, -2 }, { -169, 10, -2 }, { -135, 10, -2 }, { 99, 10, -2 }, { -3, 10, -1 }, { 74, 10, -2 }, { 96, 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 { 1609845, 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 { 4397, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 96, 113, 35, 14, 73, 90, 48, 110, 76, 61, 63, 105, 66, 32, 9, 108, 82, 87, 80, 81, 64, 43, 86, 93, 19, 53, 36, 91, 104, 99, 51, 101, 107, 88, 84, 89, 100, 42, 92, 97, 106, 38, 50, 44, 49, 74, 59, 71, 13, 17, 111, 33, 62, 57, 10, 34, 95, 67, 58, 24, 60, 56, 30, 98, 41, 79, 83, 45, 68, 69, 28, 39, 26, 6, 21, 20, 31, 75, 77, 40, 8, 11, 4, 52, 102, 47, 16, 29, 25, 2, 94, 23, 78, 85, 55, 65, 109, 27, 5, 112, 12, 37, 103, 70, 54, 18, 15, 72, 3, 7, 46, 22 } } } } }, 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 -0.18", "10 -0.66", "11 -0.85", "12 -0.55", "14 0.28", "15 0.3", "16 0.36", "17 0.3", "19 0.54", "2 1.45", "20 0.09", "21 0.08", "22 0.06", "23 0.28", "27 -0.15", "28 0.36", "29 -0.15", "3 -0.36", "30 0.12", "31 0.57", "32 0.28", "33 0.28", "34 -0.15", "35 -0.01", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.56", "40 0.18", "5 -0.57", "6 -0.68", "61 0.15", "65 0.15", "7 -0.65", "70 0.15", "71 0.37", "72 0.4", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "8 -0.65", "9 -0.57" } }, { 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 { 112, 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 { "12", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 20 21 27 29 30 34 rings", "6 35 36 37 38 39 40 rings", "6 4 22 25 26 32 33 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }