PC-Compounds ::= { { id { id cid 46889668 }, 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 { 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, 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 } }, 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, 16, 17, 17, 18, 18, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 39, 39, 40, 40, 41 }, aid2 { 35, 37, 37, 37, 38, 38, 38, 13, 58, 21, 15, 17, 19, 21, 23, 31, 19, 27, 14, 15, 42, 16, 43, 44, 45, 46, 17, 47, 48, 49, 50, 20, 21, 25, 26, 22, 28, 29, 24, 51, 24, 27, 30, 52, 53, 54, 55, 56, 57, 59, 32, 60, 33, 61, 35, 36, 62, 63, 64, 34, 38, 34, 37, 65, 39, 40, 66, 41, 67, 41, 68, 69 }, 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, 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 42, parity any, 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 { { 8354, 10, -4 }, { -54097, 10, -4 }, { -53698, 10, -4 }, { -68601, 10, -4 }, { -2834, 10, -3 }, { -49484, 10, -4 }, { -34581, 10, -4 }, { 73523, 10, -4 }, { 3005, 10, -4 }, { 55522, 10, -4 }, { 1413, 10, -4 }, { 38488, 10, -4 }, { 77061, 10, -4 }, { 83789, 10, -4 }, { 64427, 10, -4 }, { 73882, 10, -4 }, { 61536, 10, -4 }, { -18835, 10, -4 }, { 41943, 10, -4 }, { -28527, 10, -4 }, { -3868, 10, -4 }, { 32842, 10, -4 }, { 15377, 10, -4 }, { 19324, 10, -4 }, { -20549, 10, -4 }, { -22044, 10, -4 }, { 2526, 10, -3 }, { -28594, 10, -4 }, { -37269, 10, -4 }, { 9608, 10, -4 }, { -6441, 10, -4 }, { -37402, 10, -4 }, { -46076, 10, -4 }, { -46142, 10, -4 }, { 4054, 10, -4 }, { 5837, 10, -4 }, { -55425, 10, -4 }, { -3747, 10, -3 }, { -5271, 10, -4 }, { -3488, 10, -4 }, { -9042, 10, -4 }, { 84062, 10, -4 }, { 92146, 10, -4 }, { 87855, 10, -4 }, { 59242, 10, -4 }, { 67124, 10, -4 }, { 7083, 10, -3 }, { 78741, 10, -4 }, { 6428, 10, -3 }, { 54537, 10, -4 }, { 36081, 10, -4 }, { -12457, 10, -4 }, { -2083, 10, -3 }, { -29948, 10, -4 }, { -16227, 10, -4 }, { -32649, 10, -4 }, { -1966, 10, -3 }, { 8167, 10, -3 }, { 22864, 10, -4 }, { -21662, 10, -4 }, { -37496, 10, -4 }, { -12076, 10, -4 }, { 301, 10, -4 }, { -13115, 10, -4 }, { -53004, 10, -4 }, { 10168, 10, -4 }, { -967, 10, -3 }, { -64, 10, -2 }, { -16299, 10, -4 } }, y { { 17493, 10, -4 }, { -16599, 10, -4 }, { 5034, 10, -4 }, { -4299, 10, -4 }, { 19161, 10, -4 }, { 22249, 10, -4 }, { 31577, 10, -4 }, { 9114, 10, -4 }, { -22346, 10, -4 }, { -1901, 10, -4 }, { -15597, 10, -4 }, { -18141, 10, -4 }, { -1569, 10, -4 }, { 3939, 10, -4 }, { -9537, 10, -4 }, { 11872, 10, -4 }, { 3556, 10, -4 }, { -25385, 10, -4 }, { -5331, 10, -4 }, { -13843, 10, -4 }, { -20983, 10, -4 }, { 4766, 10, -4 }, { -11565, 10, -4 }, { 1507, 10, -4 }, { -38004, 10, -4 }, { -29967, 10, -4 }, { -2093, 10, -3 }, { -2569, 10, -4 }, { -14624, 10, -4 }, { 11904, 10, -4 }, { -13841, 10, -4 }, { 7923, 10, -4 }, { -4132, 10, -4 }, { 7142, 10, -4 }, { 19685, 10, -4 }, { 1402, 10, -3 }, { -4958, 10, -4 }, { 19981, 10, -4 }, { 29583, 10, -4 }, { 2392, 10, -3 }, { 31701, 10, -4 }, { -8, 10, -1 }, { 10481, 10, -4 }, { -4338, 10, -4 }, { -11843, 10, -4 }, { -19001, 10, -4 }, { 20908, 10, -4 }, { 15189, 10, -4 }, { -4713, 10, -4 }, { 9921, 10, -4 }, { 14967, 10, -4 }, { -45145, 10, -4 }, { -36654, 10, -4 }, { -43115, 10, -4 }, { -38884, 10, -4 }, { -32539, 10, -4 }, { -22387, 10, -4 }, { 13982, 10, -4 }, { -31327, 10, -4 }, { -1811, 10, -4 }, { -23297, 10, -4 }, { -2265, 10, -3 }, { -12266, 10, -4 }, { -5282, 10, -4 }, { 15325, 10, -4 }, { 8196, 10, -4 }, { 35753, 10, -4 }, { 25592, 10, -4 }, { 3941, 10, -3 } }, z { { -18181, 10, -4 }, { 25607, 10, -4 }, { 27759, 10, -4 }, { 15065, 10, -4 }, { -30928, 10, -4 }, { -26904, 10, -4 }, { -14204, 10, -4 }, { -17839, 10, -4 }, { -19083, 10, -4 }, { 3115, 10, -4 }, { 3045, 10, -4 }, { 499, 10, -4 }, { -9067, 10, -4 }, { 3479, 10, -4 }, { -5786, 10, -4 }, { 11937, 10, -4 }, { 15324, 10, -4 }, { -9341, 10, -4 }, { 3099, 10, -4 }, { -6452, 10, -4 }, { -8862, 10, -4 }, { 5782, 10, -4 }, { 3172, 10, -4 }, { 5801, 10, -4 }, { -547, 10, -4 }, { -23858, 10, -4 }, { 604, 10, -4 }, { -14665, 10, -4 }, { 4391, 10, -4 }, { 8584, 10, -4 }, { 15334, 10, -4 }, { -12037, 10, -4 }, { 7019, 10, -4 }, { -1195, 10, -4 }, { -1574, 10, -4 }, { 21844, 10, -4 }, { 18607, 10, -4 }, { -20816, 10, -4 }, { 153, 10, -3 }, { 24949, 10, -4 }, { 14792, 10, -4 }, { -14517, 10, -4 }, { 743, 10, -4 }, { 9413, 10, -4 }, { -15183, 10, -4 }, { -939, 10, -4 }, { 6513, 10, -4 }, { 21182, 10, -4 }, { 21994, 10, -4 }, { 20855, 10, -4 }, { 7653, 10, -4 }, { -2543, 10, -4 }, { 10221, 10, -4 }, { -3032, 10, -4 }, { -26523, 10, -4 }, { -24999, 10, -4 }, { -31405, 10, -4 }, { -19958, 10, -4 }, { -1417, 10, -4 }, { -22994, 10, -4 }, { 10884, 10, -4 }, { 1799, 10, -3 }, { 23807, 10, -4 }, { 14279, 10, -4 }, { 857, 10, -4 }, { 29944, 10, -4 }, { -6261, 10, -4 }, { 35277, 10, -4 }, { 17208, 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 "02CB7AC400000001" }, { 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 { 1502386, 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 { "10165383 225 18411981348031219995", "10290309 65 18337390431115107654", "11135926 11 18131630059203711670", "12107698 1 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"7226269 152 18343014493668090586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 77531, 10, -2 }, { 171, 10, -1 }, { 36, 10, -1 }, { 252, 10, -2 }, { 3025, 10, -2 }, { 42, 10, -2 }, { 65, 10, -2 }, { -119, 10, -2 }, { -158, 10, -2 }, { -306, 10, -2 }, { 56, 10, -2 }, { -384, 10, -2 }, { -119, 10, -2 }, { 153, 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 { 1672846, 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 { 4313, 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, 108, 96, 58, 42, 72, 57, 126, 80, 88, 93, 125, 104, 77, 133, 70, 127, 74, 85, 48, 83, 121, 131, 129, 29, 92, 128, 124, 95, 76, 54, 135, 25, 87, 110, 116, 64, 60, 6, 106, 36, 55, 67, 46, 102, 109, 122, 134, 35, 132, 119, 123, 82, 49, 98, 101, 33, 61, 105, 34, 117, 91, 94, 16, 68, 12, 45, 113, 38, 90, 26, 75, 24, 7, 99, 86, 69, 62, 73, 107, 32, 79, 103, 27, 89, 111, 3, 63, 130, 115, 53, 20, 39, 23, 97, 84, 65, 21, 71, 11, 19, 43, 100, 66, 120, 118, 50, 22, 14, 37, 44, 28, 81, 56, 31, 17, 8, 41, 18, 112, 52, 30, 40, 9, 114, 78, 47, 13, 59, 2, 5, 10, 51, 4, 15 } } } } }, 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", "17 0.37", "18 0.2", "19 0.41", "2 -0.34", "20 -0.14", "21 0.57", "22 -0.15", "23 0.12", "27 0.16", "28 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atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }