PC-Compounds ::= { { id { id cid 46889690 }, 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 }, element { cl, f, f, f, f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 38, 38, 39, 39, 40 }, aid2 { 34, 36, 36, 36, 37, 37, 37, 13, 55, 20, 15, 16, 18, 20, 22, 30, 18, 26, 14, 15, 41, 16, 42, 43, 44, 45, 46, 47, 19, 20, 24, 25, 21, 27, 28, 23, 48, 23, 26, 29, 49, 50, 51, 52, 53, 54, 56, 31, 57, 32, 58, 34, 35, 59, 60, 61, 33, 37, 33, 36, 62, 38, 39, 63, 40, 64, 40, 65, 66 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 8, top 14, bottom 15, below 41, 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 }, conformers { { x { { -9123, 10, -4 }, { 50757, 10, -4 }, { 50423, 10, -4 }, { 65875, 10, -4 }, { 28181, 10, -4 }, { 49118, 10, -4 }, { 33667, 10, -4 }, { -81272, 10, -4 }, { -4056, 10, -4 }, { -57252, 10, -4 }, { -3531, 10, -4 }, { -40448, 10, -4 }, { -77492, 10, -4 }, { -80109, 10, -4 }, { -62339, 10, -4 }, { -68007, 10, -4 }, { 1724, 10, -3 }, { -43928, 10, -4 }, { 26865, 10, -4 }, { 2303, 10, -4 }, { -34893, 10, -4 }, { -1745, 10, -3 }, { -2142, 10, -3 }, { 18406, 10, -4 }, { 21142, 10, -4 }, { -27265, 10, -4 }, { 27437, 10, -4 }, { 35041, 10, -4 }, { -11774, 10, -4 }, { 3706, 10, -4 }, { 36185, 10, -4 }, { 43787, 10, -4 }, { 4436, 10, -3 }, { -5652, 10, -4 }, { -8662, 10, -4 }, { 52532, 10, -4 }, { 36794, 10, -4 }, { 3583, 10, -4 }, { 573, 10, -4 }, { 6696, 10, -4 }, { -83059, 10, -4 }, { -80221, 10, -4 }, { -89472, 10, -4 }, { -58541, 10, -4 }, { -59773, 10, -4 }, { -6978, 10, -3 }, { -65824, 10, -4 }, { -37804, 10, -4 }, { 27876, 10, -4 }, { 10367, 10, -4 }, { 18152, 10, -4 }, { 15396, 10, -4 }, { 3177, 10, -3 }, { 19203, 10, -4 }, { -79109, 10, -4 }, { -24853, 10, -4 }, { 20942, 10, -4 }, { 34869, 10, -4 }, { 9129, 10, -4 }, { -3443, 10, -4 }, { 10493, 10, -4 }, { 51175, 10, -4 }, { -13443, 10, -4 }, { 842, 10, -3 }, { 2972, 10, -4 }, { 13883, 10, -4 } }, y { { 16804, 10, -4 }, { -157, 10, -2 }, { 6008, 10, -4 }, { -3958, 10, -4 }, { 177, 10, -2 }, { 2084, 10, -3 }, { 308, 10, -2 }, { 7601, 10, -4 }, { -23066, 10, -4 }, { -142, 10, -3 }, { -15365, 10, -4 }, { -17802, 10, -4 }, { 10317, 10, -4 }, { -1998, 10, -4 }, { 12171, 10, -4 }, { -10903, 10, -4 }, { -25803, 10, -4 }, { -4871, 10, -4 }, { -14201, 10, -4 }, { -21297, 10, -4 }, { 528, 10, -3 }, { -11249, 10, -4 }, { 1947, 10, -4 }, { -38035, 10, -4 }, { -31033, 10, -4 }, { -20661, 10, -4 }, { -3299, 10, -4 }, { -14558, 10, -4 }, { 12399, 10, -4 }, { -13118, 10, -4 }, { 7247, 10, -4 }, { -4012, 10, -4 }, { 689, 10, -3 }, { 19696, 10, -4 }, { 15072, 10, -4 }, { -4384, 10, -4 }, { 18909, 10, -4 }, { 29667, 10, -4 }, { 25043, 10, -4 }, { 32341, 10, -4 }, { 19084, 10, -4 }, { 755, 10, -4 }, { -7099, 10, -4 }, { 16762, 10, -4 }, { 18339, 10, -4 }, { -17214, 10, -4 }, { -17297, 10, -4 }, { 15642, 10, -4 }, { -43304, 10, -4 }, { -45208, 10, -4 }, { -36216, 10, -4 }, { -40025, 10, -4 }, { -33715, 10, -4 }, { -23777, 10, -4 }, { 15476, 10, -4 }, { -3115, 10, -3 }, { -2865, 10, -4 }, { -2294, 10, -3 }, { -21835, 10, -4 }, { -11134, 10, -4 }, { -4652, 10, -4 }, { 15115, 10, -4 }, { 9633, 10, -4 }, { 35464, 10, -4 }, { 27148, 10, -4 }, { 40107, 10, -4 } }, z { { 20313, 10, -4 }, { -28035, 10, -4 }, { -29223, 10, -4 }, { -17721, 10, -4 }, { 31236, 10, -4 }, { 26279, 10, -4 }, { 14771, 10, -4 }, { -15741, 10, -4 }, { 19211, 10, -4 }, { 609, 10, -4 }, { -2656, 10, -4 }, { 1661, 10, -4 }, { -2289, 10, -4 }, { 6234, 10, -4 }, { -1344, 10, -4 }, { 3378, 10, -4 }, { 8248, 10, -4 }, { -202, 10, -4 }, { 5373, 10, -4 }, { 8722, 10, -4 }, { -2905, 10, -4 }, { -1896, 10, -4 }, { -3751, 10, -4 }, { -1161, 10, -4 }, { 2237, 10, -3 }, { 763, 10, -4 }, { 14053, 10, -4 }, { -5923, 10, -4 }, { -6571, 10, -4 }, { -15241, 10, -4 }, { 11438, 10, -4 }, { -8539, 10, -4 }, { 142, 10, -4 }, { 3618, 10, -4 }, { -19902, 10, -4 }, { -20613, 10, -4 }, { 20718, 10, -4 }, { 477, 10, -4 }, { -23045, 10, -4 }, { -12856, 10, -4 }, { 1142, 10, -4 }, { 16847, 10, -4 }, { 3788, 10, -4 }, { -10535, 10, -4 }, { 7343, 10, -4 }, { -5404, 10, -4 }, { 11998, 10, -4 }, { -4255, 10, -4 }, { 618, 10, -4 }, { 932, 10, -4 }, { -11861, 10, -4 }, { 24938, 10, -4 }, { 22858, 10, -4 }, { 3035, 10, -3 }, { -2102, 10, -3 }, { 2206, 10, -4 }, { 22749, 10, -4 }, { -12791, 10, -4 }, { -18559, 10, -4 }, { -23283, 10, -4 }, { -14156, 10, -4 }, { -1899, 10, -4 }, { -28015, 10, -4 }, { 8295, 10, -4 }, { -33426, 10, -4 }, { -15301, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB7ADA00000001" }, { 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 { 1499346, 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 { 45671, 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 { "10006869 2 18337376146285327203", "10165383 225 18409730669130133006", "10581848 31 18187644674749084165", "10816530 90 17968097551114532477", "10864689 126 18410013221569148323", "11093857 51 18260556632223643510", "11112241 14 17343200116051713953", "11513181 2 17839466931695963606", "11828532 37 18340780328690085822", "12107698 1 17203334377540562344", "12128747 34 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TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4194, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 42, 57, 24, 52, 61, 68, 23, 59, 44, 54, 33, 60, 53, 43, 56, 36, 30, 70, 39, 9, 71, 65, 58, 40, 50, 34, 35, 8, 64, 3, 67, 28, 46, 69, 48, 17, 63, 27, 66, 32, 16, 25, 4, 20, 12, 13, 49, 6, 41, 45, 55, 18, 10, 31, 29, 2, 21, 22, 11, 15, 62, 38, 26, 5, 37, 51, 14, 7, 19 } } } } }, 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 { "45", "1 -0.18", "10 -0.84", "11 -0.48", "12 -0.62", "13 0.28", "15 0.37", "16 0.37", "17 0.2", "18 0.41", "19 -0.14", "2 -0.34", "20 0.57", "21 -0.15", "22 0.12", "26 0.16", "27 -0.15", "28 -0.15", "3 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atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }