PC-Compounds ::= { { id { id cid 60193935 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 2, 3, 7, 22, 20, 54, 26, 37, 29, 38, 11, 12, 13, 15, 18, 16, 19, 46, 11, 12, 13, 14, 39, 40, 41, 42, 43, 44, 16, 17, 16, 20, 45, 19, 21, 24, 47, 48, 23, 49, 50, 25, 51, 27, 28, 26, 52, 29, 30, 26, 53, 31, 55, 32, 56, 33, 34, 57, 35, 58, 35, 59, 36, 60, 36, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { 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, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 8, top 20, bottom 16, below 45, parity counterclockwise, 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 }, conformers { { x { { -8493, 10, -4 }, { -8156, 10, -4 }, { -4968, 10, -4 }, { 21987, 10, -4 }, { 72194, 10, -4 }, { -18949, 10, -4 }, { 299, 10, -4 }, { -3517, 10, -4 }, { 34097, 10, -4 }, { 4738, 10, -4 }, { 3535, 10, -4 }, { -1005, 10, -4 }, { -4375, 10, -4 }, { 19066, 10, -4 }, { 10054, 10, -4 }, { 2071, 10, -3 }, { 31602, 10, -4 }, { -13955, 10, -4 }, { 40928, 10, -4 }, { 11655, 10, -4 }, { 36292, 10, -4 }, { -24905, 10, -4 }, { 54606, 10, -4 }, { -27394, 10, -4 }, { 49944, 10, -4 }, { 58952, 10, -4 }, { -29854, 10, -4 }, { -32874, 10, -4 }, { -29252, 10, -4 }, { -38052, 10, -4 }, { -42776, 10, -4 }, { -45795, 10, -4 }, { -41769, 10, -4 }, { -50569, 10, -4 }, { -50746, 10, -4 }, { -52427, 10, -4 }, { 80916, 10, -4 }, { -21744, 10, -4 }, { -4715, 10, -4 }, { 1253, 10, -3 }, { 4968, 10, -4 }, { -11363, 10, -4 }, { -1468, 10, -3 }, { -1614, 10, -4 }, { 11396, 10, -4 }, { 38365, 10, -4 }, { -11987, 10, -4 }, { -1438, 10, -3 }, { 14213, 10, -4 }, { 2762, 10, -4 }, { 29488, 10, -4 }, { 61103, 10, -4 }, { 53466, 10, -4 }, { 2306, 10, -3 }, { -23794, 10, -4 }, { -29196, 10, -4 }, { -36764, 10, -4 }, { -46623, 10, -4 }, { -5199, 10, -3 }, { -4396, 10, -3 }, { -58864, 10, -4 }, { -60798, 10, -4 }, { -62175, 10, -4 }, { 91038, 10, -4 }, { 78552, 10, -4 }, { 81093, 10, -4 }, { -12442, 10, -4 }, { -24582, 10, -4 }, { -29126, 10, -4 } }, y { { -37591, 10, -4 }, { -39633, 10, -4 }, { -4851, 10, -3 }, { 45953, 10, -4 }, { -11178, 10, -4 }, { 3077, 10, -3 }, { -23769, 10, -4 }, { 19738, 10, -4 }, { 1806, 10, -3 }, { -384, 10, -3 }, { -18066, 10, -4 }, { -9821, 10, -4 }, { 6406, 10, -4 }, { 1905, 10, -4 }, { 2582, 10, -3 }, { 1552, 10, -3 }, { -4132, 10, -4 }, { 28417, 10, -4 }, { 6326, 10, -4 }, { 37651, 10, -4 }, { -17225, 10, -4 }, { -3245, 10, -3 }, { 4282, 10, -4 }, { 25743, 10, -4 }, { -19398, 10, -4 }, { -8792, 10, -4 }, { -34688, 10, -4 }, { -26128, 10, -4 }, { 27048, 10, -4 }, { 21918, 10, -4 }, { -30601, 10, -4 }, { -22042, 10, -4 }, { 24528, 10, -4 }, { 19397, 10, -4 }, { -24279, 10, -4 }, { 20703, 10, -4 }, { 103, 10, -4 }, { 31855, 10, -4 }, { -19473, 10, -4 }, { -22483, 10, -4 }, { -8457, 10, -4 }, { -7069, 10, -4 }, { 2649, 10, -4 }, { 7126, 10, -4 }, { 29227, 10, -4 }, { 27207, 10, -4 }, { 39065, 10, -4 }, { 27399, 10, -4 }, { 34312, 10, -4 }, { 43932, 10, -4 }, { -25684, 10, -4 }, { 12944, 10, -4 }, { -29527, 10, -4 }, { 53259, 10, -4 }, { -39529, 10, -4 }, { -24221, 10, -4 }, { 20837, 10, -4 }, { -32319, 10, -4 }, { -17086, 10, -4 }, { 25326, 10, -4 }, { 16401, 10, -4 }, { -21074, 10, -4 }, { 18724, 10, -4 }, { -3615, 10, -4 }, { 7158, 10, -4 }, { 4911, 10, -4 }, { 34906, 10, -4 }, { 22194, 10, -4 }, { 39684, 10, -4 } }, z { { 5664, 10, -4 }, { 20069, 10, -4 }, { -329, 10, -3 }, { -3397, 10, -4 }, { 4768, 10, -4 }, { 1581, 10, -3 }, { 1593, 10, -4 }, { -6716, 10, -4 }, { -4319, 10, -4 }, { -6042, 10, -4 }, { -11936, 10, -4 }, { 7043, 10, -4 }, { -13162, 10, -4 }, { -4514, 10, -4 }, { -8187, 10, -4 }, { -556, 10, -3 }, { -1918, 10, -4 }, { -12292, 10, -4 }, { -1875, 10, -4 }, { 1485, 10, -4 }, { 408, 10, -4 }, { 1487, 10, -4 }, { 323, 10, -4 }, { -6054, 10, -4 }, { 2641, 10, -4 }, { 2589, 10, -4 }, { -11361, 10, -4 }, { 11029, 10, -4 }, { 7708, 10, -4 }, { -14199, 10, -4 }, { -14666, 10, -4 }, { 7724, 10, -4 }, { 13326, 10, -4 }, { -8581, 10, -4 }, { -5123, 10, -4 }, { 5181, 10, -4 }, { 459, 10, -3 }, { 29754, 10, -4 }, { -19003, 10, -4 }, { -16298, 10, -4 }, { 16112, 10, -4 }, { 923, 10, -3 }, { -12861, 10, -4 }, { -23779, 10, -4 }, { -18556, 10, -4 }, { -4857, 10, -4 }, { -10647, 10, -4 }, { -23227, 10, -4 }, { 11612, 10, -4 }, { 2264, 10, -4 }, { 564, 10, -4 }, { 162, 10, -4 }, { 4436, 10, -4 }, { 293, 10, -3 }, { -18965, 10, -4 }, { 2107, 10, -3 }, { -24935, 10, -4 }, { -24676, 10, -4 }, { 15141, 10, -4 }, { 23916, 10, -4 }, { -14919, 10, -4 }, { -7702, 10, -4 }, { 9544, 10, -4 }, { 6496, 10, -4 }, { 12629, 10, -4 }, { -525, 10, -3 }, { 34663, 10, -4 }, { 34066, 10, -4 }, { 318, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967C8F00000002" }, { 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 { 1074424, 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 { 76322, 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 { "10305334 12 18199750255026498413", "10581848 31 18340785762086861764", "1100329 8 18410292501775203893", 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"Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4075, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 76, 94, 27, 89, 83, 64, 65, 31, 105, 77, 58, 11, 112, 81, 118, 80, 74, 104, 3, 33, 60, 34, 57, 117, 96, 13, 39, 47, 21, 100, 56, 84, 95, 24, 45, 99, 82, 102, 79, 20, 114, 26, 15, 91, 62, 78, 23, 16, 51, 42, 17, 71, 54, 72, 97, 46, 88, 44, 10, 22, 86, 40, 68, 107, 38, 50, 110, 90, 63, 37, 1, 4, 73, 7, 18, 92, 70, 55, 41, 36, 35, 103, 61, 93, 113, 109, 19, 48, 106, 67, 115, 101, 25, 98, 28, 8, 43, 52, 53, 59, 32, 14, 49, 30, 69, 87, 75, 9, 85, 66, 111, 12, 5, 116, 108, 6, 29 } } } } }, 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 { "51", "1 1.45", "10 0.16", "11 0.31", "12 0.31", "13 0.27", "14 -0.16", "15 0.45", "16 -0.33", "18 0.41", "19 -0.15", "2 -0.65", "20 0.28", "21 -0.15", "22 -0.01", "23 -0.15", "24 -0.14", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.28", "38 0.28", "4 -0.68", "46 0.27", "5 -0.36", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.75", "8 -0.81", "9 0.03" } }, { 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 { 82, 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 { "15", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "1 9 cation", "1 9 donor", "4 7 10 11 12 rings", "5 9 14 16 17 19 rings", "6 17 19 21 23 25 26 rings", "6 22 27 28 31 32 35 rings", "6 24 29 30 33 34 36 rings", "6 8 10 13 14 15 16 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }