PC-Compounds ::= { { id { id cid 68504999 }, 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, 70 }, element { cl, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 22, 24, 24, 25, 26, 27, 27, 28, 28, 29, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 38, 32, 19, 29, 36, 30, 37, 12, 19, 22, 15, 16, 23, 17, 21, 55, 23, 24, 23, 25, 25, 31, 61, 13, 14, 39, 15, 40, 41, 16, 42, 43, 44, 45, 46, 47, 18, 19, 48, 20, 49, 50, 21, 51, 52, 53, 54, 56, 57, 58, 26, 27, 26, 28, 29, 59, 30, 60, 30, 32, 33, 34, 35, 62, 38, 63, 38, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, double, single, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 8, top 18, bottom 19, below 48, 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, 67, 68, 69, 70 }, conformers { { x { { 18064, 10, -4 }, { 18721, 10, -4 }, { -4839, 10, -3 }, { 5232, 10, -3 }, { 65197, 10, -4 }, { -50553, 10, -4 }, { -865, 10, -3 }, { -7502, 10, -3 }, { 11371, 10, -4 }, { 10227, 10, -4 }, { 29343, 10, -4 }, { -3641, 10, -3 }, { -29673, 10, -4 }, { -29804, 10, -4 }, { -14621, 10, -4 }, { -1473, 10, -3 }, { -70432, 10, -4 }, { -74666, 10, -4 }, { -55542, 10, -4 }, { -8028, 10, -3 }, { -75042, 10, -4 }, { -5938, 10, -3 }, { 4968, 10, -4 }, { 24455, 10, -4 }, { 23339, 10, -4 }, { 31086, 10, -4 }, { 31879, 10, -4 }, { 44771, 10, -4 }, { 45491, 10, -4 }, { 51947, 10, -4 }, { 26662, 10, -4 }, { 2133, 10, -3 }, { 29338, 10, -4 }, { 18673, 10, -4 }, { 26678, 10, -4 }, { 44953, 10, -4 }, { 71032, 10, -4 }, { 21346, 10, -4 }, { -34905, 10, -4 }, { -3122, 10, -3 }, { -34068, 10, -4 }, { -34271, 10, -4 }, { -31388, 10, -4 }, { -10496, 10, -4 }, { -12581, 10, -4 }, { -12675, 10, -4 }, { -10587, 10, -4 }, { -7534, 10, -3 }, { -66567, 10, -4 }, { -82545, 10, -4 }, { -77205, 10, -4 }, { -91244, 10, -4 }, { -64913, 10, -4 }, { -81455, 10, -4 }, { -6921, 10, -3 }, { -61162, 10, -4 }, { -68892, 10, -4 }, { -54615, 10, -4 }, { 26396, 10, -4 }, { 49486, 10, -4 }, { 35195, 10, -4 }, { 33486, 10, -4 }, { 14517, 10, -4 }, { 2881, 10, -3 }, { 5194, 10, -3 }, { 37048, 10, -4 }, { 4117, 10, -3 }, { 66583, 10, -4 }, { 7075, 10, -3 }, { 81594, 10, -4 } }, y { { 7176, 10, -3 }, { 22309, 10, -4 }, { -724, 10, -3 }, { -43881, 10, -4 }, { -20559, 10, -4 }, { -8768, 10, -4 }, { -8236, 10, -4 }, { 6026, 10, -4 }, { -20052, 10, -4 }, { 3571, 10, -4 }, { 15379, 10, -4 }, { -8913, 10, -4 }, { -20989, 10, -4 }, { 3978, 10, -4 }, { -21038, 10, -4 }, { 3866, 10, -4 }, { -7861, 10, -4 }, { -13369, 10, -4 }, { -7921, 10, -4 }, { -1405, 10, -4 }, { 10639, 10, -4 }, { -9562, 10, -4 }, { -822, 10, -3 }, { -20103, 10, -4 }, { 3166, 10, -4 }, { -8387, 10, -4 }, { -31867, 10, -4 }, { -8559, 10, -4 }, { -3212, 10, -3 }, { -20455, 10, -4 }, { 28756, 10, -4 }, { 31945, 10, -4 }, { 38867, 10, -4 }, { 45246, 10, -4 }, { 52168, 10, -4 }, { -55375, 10, -4 }, { -8152, 10, -4 }, { 55357, 10, -4 }, { -9686, 10, -4 }, { -21153, 10, -4 }, { -30268, 10, -4 }, { 12616, 10, -4 }, { 5578, 10, -4 }, { -29468, 10, -4 }, { -22855, 10, -4 }, { 4286, 10, -4 }, { 12988, 10, -4 }, { -13853, 10, -4 }, { -18089, 10, -4 }, { -20915, 10, -4 }, { -1381, 10, -4 }, { -1631, 10, -4 }, { 1324, 10, -3 }, { 19399, 10, -4 }, { 11936, 10, -4 }, { -20121, 10, -4 }, { -4457, 10, -4 }, { -4783, 10, -4 }, { -40707, 10, -4 }, { 744, 10, -4 }, { 14394, 10, -4 }, { 36524, 10, -4 }, { 47579, 10, -4 }, { 59942, 10, -4 }, { -63808, 10, -4 }, { -57895, 10, -4 }, { -54298, 10, -4 }, { -4359, 10, -4 }, { -791, 10, -4 }, { -10106, 10, -4 } }, z { { 6311, 10, -4 }, { 17209, 10, -4 }, { -11526, 10, -4 }, { -71, 10, -3 }, { -8591, 10, -4 }, { 11574, 10, -4 }, { 6401, 10, -4 }, { -2891, 10, -4 }, { 4074, 10, -4 }, { -544, 10, -4 }, { -753, 10, -3 }, { 14388, 10, -4 }, { 7875, 10, -4 }, { 9532, 10, -4 }, { 10455, 10, -4 }, { 12039, 10, -4 }, { -3118, 10, -4 }, { -16692, 10, -4 }, { -1495, 10, -4 }, { -24283, 10, -4 }, { -16737, 10, -4 }, { 23251, 10, -4 }, { 3145, 10, -4 }, { 978, 10, -4 }, { -3573, 10, -4 }, { -3021, 10, -4 }, { 1651, 10, -4 }, { -6233, 10, -4 }, { -1528, 10, -4 }, { -5475, 10, -4 }, { -4226, 10, -4 }, { 8263, 10, -4 }, { -13456, 10, -4 }, { 11521, 10, -4 }, { -10199, 10, -4 }, { 3417, 10, -4 }, { -12544, 10, -4 }, { 229, 10, -3 }, { 25236, 10, -4 }, { -2966, 10, -4 }, { 11742, 10, -4 }, { 14611, 10, -4 }, { -1186, 10, -4 }, { 4776, 10, -4 }, { 2108, 10, -3 }, { 22807, 10, -4 }, { 7588, 10, -4 }, { 4586, 10, -4 }, { -2235, 10, -3 }, { -15566, 10, -4 }, { -34784, 10, -4 }, { -23974, 10, -4 }, { -20012, 10, -4 }, { -18052, 10, -4 }, { 3021, 10, -4 }, { 25472, 10, -4 }, { 21717, 10, -4 }, { 3187, 10, -3 }, { 4783, 10, -4 }, { -9152, 10, -4 }, { -15782, 10, -4 }, { -23228, 10, -4 }, { 2129, 10, -3 }, { -17491, 10, -4 }, { 3506, 10, -4 }, { -3735, 10, -4 }, { 1364, 10, -3 }, { -21808, 10, -4 }, { -4437, 10, -4 }, { -14676, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04154DA700000009" }, { 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 { 1441186, 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 { 60933, 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 { "10290309 65 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826, 10, -2 }, { 163, 10, -2 }, { 3988, 10, -2 }, { 1387, 10, -2 }, { 1, 10, -1 }, { -1251, 10, -2 }, { 1058, 10, -2 }, { -1971, 10, -2 }, { -115, 10, -2 }, { 308, 10, -2 }, { 36, 10, -2 }, { 12, 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 { 157018, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4042, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 9, 51, 61, 31, 76, 32, 36, 73, 68, 57, 16, 50, 59, 52, 7, 63, 14, 69, 28, 40, 37, 48, 70, 78, 30, 4, 71, 21, 46, 41, 23, 25, 34, 45, 24, 62, 77, 29, 5, 18, 53, 49, 27, 15, 56, 11, 64, 3, 8, 72, 47, 67, 55, 65, 54, 75, 22, 13, 66, 10, 58, 35, 17, 44, 60, 74, 1, 2, 38, 33, 20, 39, 12, 19, 43, 6, 42, 26 } } } } }, 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 { "40", "1 -0.18", "10 -0.62", "11 -0.6", "12 0.3", "15 0.37", "16 0.37", "17 0.33", "19 0.57", "2 -0.19", "21 0.27", "22 0.3", "23 0.72", "24 0.31", "25 0.41", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.08", "31 0.1", "32 0.19", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.28", "37 0.28", "38 0.18", "4 -0.36", "5 -0.36", "55 0.36", "59 0.15", "6 -0.66", "60 0.15", "61 0.4", "62 0.15", "63 0.15", "64 0.15", "7 -0.84", "8 -0.9", "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 { 102, 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 { "12", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "1 8 donor", "4 7 9 10 23 cation", "5 8 17 18 20 21 rings", "6 24 26 27 28 29 30 rings", "6 31 32 33 34 35 38 rings", "6 7 12 13 14 15 16 rings", "6 9 10 23 24 25 26 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }