PC-Compounds ::= { { id { id cid 71305072 }, 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 }, element { cl, cl, f, o, o, o, o, 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, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 34, 34, 35, 35 }, aid2 { 32, 33, 36, 10, 12, 13, 19, 60, 19, 9, 11, 13, 10, 14, 37, 16, 38, 15, 19, 39, 13, 17, 40, 20, 21, 18, 41, 42, 23, 24, 22, 43, 44, 25, 45, 46, 26, 47, 27, 48, 30, 31, 28, 49, 29, 50, 51, 52, 53, 32, 54, 32, 55, 33, 56, 33, 57, 34, 58, 35, 59, 36, 61, 36, 62 }, order { single, single, single, single, single, double, single, single, double, 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, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 16, bottom 9, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 19, bottom 15, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 17, bottom 13, below 40, 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 }, conformers { { x { { -41924, 10, -4 }, { 16827, 10, -4 }, { 69279, 10, -4 }, { 8781, 10, -4 }, { -8445, 10, -4 }, { -49888, 10, -4 }, { -32102, 10, -4 }, { -15005, 10, -4 }, { -12432, 10, -4 }, { 2729, 10, -4 }, { -27857, 10, -4 }, { 7341, 10, -4 }, { -616, 10, -3 }, { -1989, 10, -3 }, { -26039, 10, -4 }, { 6287, 10, -4 }, { 18582, 10, -4 }, { -17058, 10, -4 }, { -36617, 10, -4 }, { -21468, 10, -4 }, { -25134, 10, -4 }, { 32117, 10, -4 }, { 8133, 10, -4 }, { 7708, 10, -4 }, { -15101, 10, -4 }, { -2829, 10, -3 }, { -31957, 10, -4 }, { 11403, 10, -4 }, { 10978, 10, -4 }, { 38704, 10, -4 }, { 38085, 10, -4 }, { -33535, 10, -4 }, { 12825, 10, -4 }, { 51258, 10, -4 }, { 5064, 10, -3 }, { 57227, 10, -4 }, { -16479, 10, -4 }, { 6935, 10, -4 }, { -33112, 10, -4 }, { 8497, 10, -4 }, { -35915, 10, -4 }, { -22138, 10, -4 }, { 17953, 10, -4 }, { 17589, 10, -4 }, { -21488, 10, -4 }, { -7186, 10, -4 }, { -17346, 10, -4 }, { -24044, 10, -4 }, { 7074, 10, -4 }, { 6267, 10, -4 }, { -8728, 10, -4 }, { -24684, 10, -4 }, { -1032, 10, -3 }, { -29401, 10, -4 }, { -35993, 10, -4 }, { 12802, 10, -4 }, { 12042, 10, -4 }, { 34146, 10, -4 }, { 33114, 10, -4 }, { -5513, 10, -3 }, { 56386, 10, -4 }, { 55293, 10, -4 } }, y { { -36588, 10, -4 }, { -60016, 10, -4 }, { 3815, 10, -4 }, { 1706, 10, -4 }, { 33603, 10, -4 }, { 21053, 10, -4 }, { 27037, 10, -4 }, { 14177, 10, -4 }, { -29, 10, -4 }, { -2646, 10, -4 }, { 19641, 10, -4 }, { 15574, 10, -4 }, { 22008, 10, -4 }, { -9258, 10, -4 }, { 32082, 10, -4 }, { -17084, 10, -4 }, { 2319, 10, -3 }, { 29454, 10, -4 }, { 22932, 10, -4 }, { -5633, 10, -4 }, { -21332, 10, -4 }, { 18017, 10, -4 }, { -26139, 10, -4 }, { -21303, 10, -4 }, { 42049, 10, -4 }, { -14077, 10, -4 }, { -29777, 10, -4 }, { -39413, 10, -4 }, { -34577, 10, -4 }, { 23532, 10, -4 }, { 7705, 10, -4 }, { -26149, 10, -4 }, { -4363, 10, -3 }, { 18738, 10, -4 }, { 2911, 10, -4 }, { 8427, 10, -4 }, { -1806, 10, -4 }, { 3425, 10, -4 }, { 1196, 10, -3 }, { 16819, 10, -4 }, { 3534, 10, -3 }, { 40563, 10, -4 }, { 33918, 10, -4 }, { 22526, 10, -4 }, { 21627, 10, -4 }, { 25899, 10, -4 }, { 3562, 10, -4 }, { -24267, 10, -4 }, { -23097, 10, -4 }, { -14349, 10, -4 }, { 39941, 10, -4 }, { 45842, 10, -4 }, { 49931, 10, -4 }, { -11148, 10, -4 }, { -3915, 10, -3 }, { -4636, 10, -3 }, { -37726, 10, -4 }, { 31555, 10, -4 }, { 3348, 10, -4 }, { 23319, 10, -4 }, { 23025, 10, -4 }, { -5111, 10, -4 } }, z { { 31273, 10, -4 }, { -19413, 10, -4 }, { 15133, 10, -4 }, { 4717, 10, -4 }, { 7206, 10, -4 }, { 2108, 10, -4 }, { 14714, 10, -4 }, { -3702, 10, -4 }, { -6627, 10, -4 }, { -7439, 10, -4 }, { -7926, 10, -4 }, { 7044, 10, -4 }, { 3674, 10, -4 }, { 2951, 10, -4 }, { -16697, 10, -4 }, { -10459, 10, -4 }, { 52, 10, -4 }, { -28818, 10, -4 }, { 4073, 10, -4 }, { 16327, 10, -4 }, { -1668, 10, -4 }, { 4075, 10, -4 }, { -1, 10, -3 }, { -23677, 10, -4 }, { -37114, 10, -4 }, { 25085, 10, -4 }, { 7089, 10, -4 }, { -2781, 10, -4 }, { -26449, 10, -4 }, { 15066, 10, -4 }, { -3177, 10, -4 }, { 20465, 10, -4 }, { -16, 10, -1 }, { 18801, 10, -4 }, { 557, 10, -4 }, { 11546, 10, -4 }, { -16697, 10, -4 }, { -15569, 10, -4 }, { -13741, 10, -4 }, { 17892, 10, -4 }, { -20234, 10, -4 }, { -10965, 10, -4 }, { 2301, 10, -4 }, { -10858, 10, -4 }, { -35082, 10, -4 }, { -25676, 10, -4 }, { 20341, 10, -4 }, { -12073, 10, -4 }, { 10367, 10, -4 }, { -31903, 10, -4 }, { -45758, 10, -4 }, { -40803, 10, -4 }, { -31211, 10, -4 }, { 35494, 10, -4 }, { 3348, 10, -4 }, { 5461, 10, -4 }, { -36798, 10, -4 }, { 20808, 10, -4 }, { -11799, 10, -4 }, { 10084, 10, -4 }, { 2736, 10, -3 }, { -5095, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source 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}, value fvec { { 70887, 10, -2 }, { 919, 10, -2 }, { 721, 10, -2 }, { 302, 10, -2 }, { 1243, 10, -2 }, { 595, 10, -2 }, { 124, 10, -2 }, { -236, 10, -2 }, { -884, 10, -2 }, { -34, 10, -1 }, { 566, 10, -2 }, { -148, 10, -2 }, { 2, 10, -1 }, { 515, 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 { 1510623, 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 { 395, 10, 0 } } } } }, 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 { 1, 9, 2, 8, 4, 14, 5, 11, 7, 6, 13, 3, 12, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version 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release "2019.06.18" }, value slist { "10", "1 25 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 6 7 19 anion", "6 14 20 21 26 27 32 rings", "6 16 23 24 28 29 33 rings", "6 22 30 31 34 35 36 rings", "6 4 8 9 10 12 13 rings" } } }, count { heavy-atom 36, 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 2 } } }