PC-Compounds ::= { { id { id cid 70676311 }, 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 { o, o, o, o, n, n, n, 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, 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, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 28, 28, 29, 30, 30, 30, 31, 31, 32, 32 }, aid2 { 13, 14, 11, 15, 12, 15, 28, 61, 14, 21, 22, 16, 19, 20, 22, 23, 21, 29, 27, 29, 27, 30, 60, 12, 13, 33, 14, 34, 16, 35, 36, 17, 18, 37, 38, 39, 40, 41, 42, 43, 44, 25, 26, 45, 24, 46, 47, 23, 48, 27, 28, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 31, 62, 63, 32, 64, 65, 66 }, order { 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, 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, double, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 14, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 5, bottom 12, below 36, 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 { { 7964, 10, -4 }, { 29608, 10, -4 }, { 18936, 10, -4 }, { 14992, 10, -4 }, { -12958, 10, -4 }, { 33749, 10, -4 }, { -34842, 10, -4 }, { -12583, 10, -4 }, { -35045, 10, -4 }, { -54445, 10, -4 }, { 17572, 10, -4 }, { 9226, 10, -4 }, { 19854, 10, -4 }, { 1738, 10, -4 }, { 30096, 10, -4 }, { 22179, 10, -4 }, { 29344, 10, -4 }, { 42994, 10, -4 }, { 46178, 10, -4 }, { 33261, 10, -4 }, { -18708, 10, -4 }, { -23048, 10, -4 }, { -32276, 10, -4 }, { 24085, 10, -4 }, { 57577, 10, -4 }, { 49202, 10, -4 }, { -40553, 10, -4 }, { 23546, 10, -4 }, { -21602, 10, -4 }, { -63428, 10, -4 }, { -77373, 10, -4 }, { -85236, 10, -4 }, { 12421, 10, -4 }, { 2839, 10, -4 }, { 28043, 10, -4 }, { 216, 10, -3 }, { 22829, 10, -4 }, { 13061, 10, -4 }, { 20156, 10, -4 }, { 29278, 10, -4 }, { 3773, 10, -3 }, { 43465, 10, -4 }, { 5178, 10, -3 }, { 4365, 10, -3 }, { 4556, 10, -3 }, { 29893, 10, -4 }, { 43045, 10, -4 }, { -21203, 10, -4 }, { 27546, 10, -4 }, { 13857, 10, -4 }, { 66728, 10, -4 }, { 55249, 10, -4 }, { 59924, 10, -4 }, { 57547, 10, -4 }, { 40893, 10, -4 }, { 52478, 10, -4 }, { 33486, 10, -4 }, { 19576, 10, -4 }, { -1753, 10, -3 }, { -58018, 10, -4 }, { 14831, 10, -4 }, { -62922, 10, -4 }, { -60684, 10, -4 }, { -81364, 10, -4 }, { -95312, 10, -4 }, { -81806, 10, -4 } }, y { { 10595, 10, -4 }, { 12939, 10, -4 }, { 32433, 10, -4 }, { -50039, 10, -4 }, { 18052, 10, -4 }, { -13348, 10, -4 }, { 21638, 10, -4 }, { -6215, 10, -4 }, { -15315, 10, -4 }, { -1392, 10, -4 }, { 9443, 10, -4 }, { 21922, 10, -4 }, { 6299, 10, -4 }, { 21068, 10, -4 }, { 27284, 10, -4 }, { -8467, 10, -4 }, { 32248, 10, -4 }, { 31892, 10, -4 }, { -9279, 10, -4 }, { -27924, 10, -4 }, { 5718, 10, -4 }, { 27285, 10, -4 }, { 816, 10, -3 }, { -31883, 10, -4 }, { -9399, 10, -4 }, { -18524, 10, -4 }, { -2938, 10, -4 }, { -46997, 10, -4 }, { -16172, 10, -4 }, { -12459, 10, -4 }, { -7223, 10, -4 }, { -9402, 10, -4 }, { 1316, 10, -4 }, { 23401, 10, -4 }, { 12286, 10, -4 }, { 30365, 10, -4 }, { -10238, 10, -4 }, { -13772, 10, -4 }, { 28763, 10, -4 }, { 43189, 10, -4 }, { 28457, 10, -4 }, { 28397, 10, -4 }, { 2787, 10, -3 }, { 42819, 10, -4 }, { 991, 10, -4 }, { -32835, 10, -4 }, { -32156, 10, -4 }, { 37921, 10, -4 }, { -27297, 10, -4 }, { -28218, 10, -4 }, { -548, 10, -3 }, { -299, 10, -3 }, { -19391, 10, -4 }, { -14296, 10, -4 }, { -19458, 10, -4 }, { -28556, 10, -4 }, { -51051, 10, -4 }, { -51841, 10, -4 }, { -26227, 10, -4 }, { 8106, 10, -4 }, { -59721, 10, -4 }, { -18973, 10, -4 }, { -18454, 10, -4 }, { -1456, 10, -4 }, { -54, 10, -2 }, { -15158, 10, -4 } }, z { { -1587, 10, -3 }, { 12304, 10, -4 }, { 4822, 10, -4 }, { 2121, 10, -3 }, { -6372, 10, -4 }, { -4347, 10, -4 }, { -4092, 10, -4 }, { -5386, 10, -4 }, { -2506, 10, -4 }, { -95, 10, -3 }, { 5614, 10, -4 }, { 5106, 10, -4 }, { -9088, 10, -4 }, { -8131, 10, -4 }, { 12224, 10, -4 }, { -11726, 10, -4 }, { 26641, 10, -4 }, { 5577, 10, -4 }, { -10939, 10, -4 }, { -3016, 10, -4 }, { -521, 10, -3 }, { -564, 10, -3 }, { -3807, 10, -4 }, { 8507, 10, -4 }, { -803, 10, -4 }, { -22699, 10, -4 }, { -2419, 10, -4 }, { 10279, 10, -4 }, { -3962, 10, -4 }, { 515, 10, -4 }, { 178, 10, -3 }, { 12384, 10, -4 }, { 10846, 10, -4 }, { 13875, 10, -4 }, { -13202, 10, -4 }, { -13919, 10, -4 }, { -22532, 10, -4 }, { -8762, 10, -4 }, { 31492, 10, -4 }, { 27069, 10, -4 }, { 32577, 10, -4 }, { -4794, 10, -4 }, { 10728, 10, -4 }, { 5313, 10, -4 }, { -14683, 10, -4 }, { -12245, 10, -4 }, { -475, 10, -4 }, { -6281, 10, -4 }, { 17866, 10, -4 }, { 7052, 10, -4 }, { -539, 10, -3 }, { 7777, 10, -4 }, { 2988, 10, -4 }, { -28441, 10, -4 }, { -29756, 10, -4 }, { -19776, 10, -4 }, { 12423, 10, -4 }, { 1301, 10, -4 }, { -3983, 10, -4 }, { -927, 10, -4 }, { 22097, 10, -4 }, { -8287, 10, -4 }, { 9276, 10, -4 }, { -653, 10, -3 }, { 12662, 10, -4 }, { 2091, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04366F5700000002" }, { 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 { 739055, 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 { 92497, 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 { "10316853 100 18334859450016167362", "114674 6 18409444825617937506", "12522641 24 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datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60518, 10, -2 }, { 1508, 10, -2 }, { 52, 10, -1 }, { 161, 10, -2 }, { 3427, 10, -2 }, { 313, 10, -2 }, { 51, 10, -2 }, { 667, 10, -2 }, { 168, 10, -2 }, { -731, 10, -2 }, { 332, 10, -2 }, { -196, 10, -2 }, { 17, 10, -2 }, { 213, 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 { 1272535, 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 { 3408, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 37, 45, 80, 78, 13, 27, 10, 61, 54, 66, 68, 83, 82, 49, 34, 71, 95, 62, 47, 9, 97, 63, 40, 86, 14, 25, 96, 70, 44, 21, 4, 65, 77, 19, 91, 55, 59, 72, 84, 79, 3, 28, 69, 67, 52, 33, 90, 75, 64, 17, 57, 87, 92, 16, 51, 20, 43, 94, 35, 58, 81, 11, 30, 53, 76, 46, 39, 50, 93, 73, 41, 31, 8, 38, 56, 88, 32, 26, 89, 42, 23, 1, 60, 48, 5, 85, 74, 15, 7, 22, 29, 18, 6, 36, 24, 12 } } } } }, 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 { "34", "1 -0.56", "10 -0.87", "11 0.28", "12 0.28", "13 0.28", "14 0.54", "15 0.56", "16 0.27", "19 0.27", "2 -0.56", "20 0.27", "21 0.11", "22 0.04", "23 0.23", "27 0.41", "28 0.28", "29 0.47", "3 -0.56", "30 0.51", "31 -0.29", "32 -0.3", "4 -0.68", "48 0.15", "5 0.05", "59 0.15", "6 -0.81", "60 0.4", "61 0.4", "64 0.15", "65 0.15", "66 0.15", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { "18", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 4 donor", "1 6 cation", "3 15 17 18 hydrophobe", "3 19 25 26 hydrophobe", "3 5 7 22 cation", "3 5 8 21 cation", "3 8 9 29 cation", "5 1 11 12 13 14 rings", "5 2 3 11 12 15 rings", "5 5 7 21 22 23 rings", "6 8 9 21 23 27 29 rings" } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }