PC-Compounds ::= { { id { id cid 51744988 }, 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 { o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 14, 21, 31, 19, 34, 35, 7, 14, 47, 13, 16, 19, 8, 9, 36, 10, 37, 38, 11, 39, 40, 12, 41, 42, 12, 43, 44, 45, 46, 14, 15, 48, 17, 18, 21, 49, 50, 20, 24, 22, 51, 25, 23, 52, 26, 23, 53, 27, 54, 55, 56, 28, 29, 30, 57, 58, 59, 60, 32, 61, 33, 62, 31, 63, 64, 34, 65, 34, 66, 67, 68, 69 }, order { 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, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 15, bottom 14, below 48, 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 { { 3299, 10, -4 }, { -42206, 10, -4 }, { -3793, 10, -4 }, { 48376, 10, -4 }, { 16026, 10, -4 }, { -8284, 10, -4 }, { 26366, 10, -4 }, { 3987, 10, -3 }, { 22509, 10, -4 }, { 40411, 10, -4 }, { 23078, 10, -4 }, { 36644, 10, -4 }, { -3798, 10, -4 }, { 5275, 10, -4 }, { -15339, 10, -4 }, { -21132, 10, -4 }, { -21193, 10, -4 }, { -2013, 10, -3 }, { -718, 10, -4 }, { -31839, 10, -4 }, { -32587, 10, -4 }, { -30774, 10, -4 }, { -36628, 10, -4 }, { -1624, 10, -3 }, { 12133, 10, -4 }, { -35622, 10, -4 }, { -48005, 10, -4 }, { 23834, 10, -4 }, { 12611, 10, -4 }, { -47891, 10, -4 }, { -51482, 10, -4 }, { 36012, 10, -4 }, { 24789, 10, -4 }, { 36489, 10, -4 }, { 59942, 10, -4 }, { 27279, 10, -4 }, { 42096, 10, -4 }, { 47782, 10, -4 }, { 2941, 10, -3 }, { 12454, 10, -4 }, { 50522, 10, -4 }, { 33692, 10, -4 }, { 21062, 10, -4 }, { 15185, 10, -4 }, { 36473, 10, -4 }, { 44326, 10, -4 }, { 16386, 10, -4 }, { 2305, 10, -4 }, { -20801, 10, -4 }, { -22617, 10, -4 }, { -15988, 10, -4 }, { -36427, 10, -4 }, { -34414, 10, -4 }, { -22764, 10, -4 }, { -16008, 10, -4 }, { -6249, 10, -4 }, { -2976, 10, -3 }, { -53516, 10, -4 }, { -55152, 10, -4 }, { -44298, 10, -4 }, { 23571, 10, -4 }, { 3569, 10, -4 }, { -53422, 10, -4 }, { -59872, 10, -4 }, { 44709, 10, -4 }, { 25099, 10, -4 }, { 59262, 10, -4 }, { 61949, 10, -4 }, { 68489, 10, -4 } }, y { { -8855, 10, -4 }, { 5544, 10, -4 }, { 33856, 10, -4 }, { 23573, 10, -4 }, { -13784, 10, -4 }, { 1152, 10, -3 }, { -21398, 10, -4 }, { -19661, 10, -4 }, { -36191, 10, -4 }, { -26846, 10, -4 }, { -43349, 10, -4 }, { -41571, 10, -4 }, { -239, 10, -4 }, { -8107, 10, -4 }, { -8617, 10, -4 }, { 10425, 10, -4 }, { -6099, 10, -4 }, { -18994, 10, -4 }, { 23413, 10, -4 }, { -13958, 10, -4 }, { 1483, 10, -3 }, { -26854, 10, -4 }, { -24337, 10, -4 }, { 4963, 10, -4 }, { 23465, 10, -4 }, { 26693, 10, -4 }, { -32744, 10, -4 }, { 1976, 10, -3 }, { 27209, 10, -4 }, { 24558, 10, -4 }, { 11544, 10, -4 }, { 19796, 10, -4 }, { 27245, 10, -4 }, { 23538, 10, -4 }, { 19672, 10, -4 }, { -17396, 10, -4 }, { -9044, 10, -4 }, { -2369, 10, -3 }, { -41185, 10, -4 }, { -37258, 10, -4 }, { -26023, 10, -4 }, { -21953, 10, -4 }, { -54026, 10, -4 }, { -3949, 10, -3 }, { -46233, 10, -4 }, { -46786, 10, -4 }, { -13126, 10, -4 }, { 2613, 10, -4 }, { 1748, 10, -3 }, { 683, 10, -4 }, { -21363, 10, -4 }, { -12047, 10, -4 }, { -34913, 10, -4 }, { 6434, 10, -4 }, { 14495, 10, -4 }, { 2646, 10, -4 }, { 35767, 10, -4 }, { -37074, 10, -4 }, { -26781, 10, -4 }, { -40889, 10, -4 }, { 16846, 10, -4 }, { 30162, 10, -4 }, { 31617, 10, -4 }, { 5373, 10, -4 }, { 16822, 10, -4 }, { 30176, 10, -4 }, { 9262, 10, -4 }, { 26563, 10, -4 }, { 20286, 10, -4 } }, z { { -24552, 10, -4 }, { -5961, 10, -4 }, { -16031, 10, -4 }, { 17113, 10, -4 }, { -5758, 10, -4 }, { -10104, 10, -4 }, { -12408, 10, -4 }, { -5376, 10, -4 }, { -1345, 10, -3 }, { 8106, 10, -4 }, { 45, 10, -4 }, { 6794, 10, -4 }, { -306, 10, -3 }, { -1244, 10, -3 }, { 1933, 10, -4 }, { -17049, 10, -4 }, { 14341, 10, -4 }, { -6063, 10, -4 }, { -10294, 10, -4 }, { 18753, 10, -4 }, { -84, 10, -2 }, { -165, 10, -3 }, { 10759, 10, -4 }, { 2307, 10, -3 }, { -3123, 10, -4 }, { -2133, 10, -4 }, { 15479, 10, -4 }, { -9751, 10, -4 }, { 10306, 10, -4 }, { 4592, 10, -4 }, { 1951, 10, -4 }, { -2951, 10, -4 }, { 17106, 10, -4 }, { 10479, 10, -4 }, { 9725, 10, -4 }, { -22582, 10, -4 }, { -3906, 10, -4 }, { -11827, 10, -4 }, { -20371, 10, -4 }, { -17694, 10, -4 }, { 12259, 10, -4 }, { 15255, 10, -4 }, { -1385, 10, -4 }, { 6612, 10, -4 }, { 1671, 10, -3 }, { 951, 10, -4 }, { 4369, 10, -4 }, { 5539, 10, -4 }, { -25462, 10, -4 }, { -21736, 10, -4 }, { -158, 10, -2 }, { 28426, 10, -4 }, { -7967, 10, -4 }, { 31752, 10, -4 }, { 17733, 10, -4 }, { 26899, 10, -4 }, { -2347, 10, -4 }, { 7062, 10, -4 }, { 21254, 10, -4 }, { 21781, 10, -4 }, { -2022, 10, -3 }, { 15558, 10, -4 }, { 10616, 10, -4 }, { 4813, 10, -4 }, { -8709, 10, -4 }, { 27564, 10, -4 }, { 6386, 10, -4 }, { 1452, 10, -4 }, { 1654, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031590DC00000001" }, { 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 { 93735, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45674, 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 { "1100329 8 17479178557294718008", "11456790 92 17903371312106911769", "11578080 2 18339935865358007449", "12035758 1 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68684, 10, -2 }, { 1017, 10, -2 }, { 577, 10, -2 }, { 189, 10, -2 }, { 49, 10, -2 }, { 341, 10, -2 }, { -21, 10, -2 }, { -37, 10, -2 }, { -389, 10, -2 }, { 395, 10, -2 }, { -57, 10, -2 }, { -8, 10, -2 }, { -18, 10, -2 }, { 28, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1474385, 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 { 3788, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 48, 101, 89, 22, 73, 88, 99, 3, 72, 69, 84, 93, 2, 16, 81, 8, 62, 54, 96, 59, 102, 91, 29, 53, 76, 103, 63, 26, 79, 55, 104, 78, 32, 7, 17, 74, 83, 94, 11, 85, 87, 90, 52, 42, 4, 39, 97, 71, 40, 34, 5, 92, 86, 66, 35, 9, 47, 31, 95, 14, 10, 25, 23, 77, 37, 46, 60, 44, 15, 45, 70, 36, 64, 51, 33, 28, 75, 19, 49, 61, 67, 38, 24, 82, 98, 57, 27, 56, 12, 68, 41, 65, 21, 100, 43, 105, 58, 20, 50, 18, 6, 80, 30 } } } } }, 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 { "41", "1 -0.57", "13 0.5", "14 0.57", "15 -0.14", "16 0.48", "17 -0.14", "18 -0.15", "19 0.54", "2 -0.28", "20 -0.15", "21 -0.04", "22 -0.15", "23 -0.14", "24 0.14", "25 0.09", "26 -0.15", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.01", "32 -0.15", "33 -0.15", "34 0.08", "35 0.28", "4 -0.36", "47 0.37", "5 -0.73", "51 0.15", "52 0.15", "53 0.15", "57 0.15", "6 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