PC-Compounds ::= { { id { id cid 66539917 }, 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 { cl, s, o, 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, 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, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 21, 24, 25, 14, 17, 13, 19, 36, 9, 13, 46, 16, 18, 51, 24, 26, 10, 11, 12, 37, 38, 39, 40, 41, 42, 43, 44, 45, 14, 47, 48, 16, 20, 21, 49, 50, 19, 23, 27, 28, 20, 52, 23, 24, 29, 30, 53, 26, 31, 33, 29, 54, 30, 55, 56, 57, 32, 58, 34, 35, 34, 59, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 { { 16572, 10, 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}, { -20397, 10, -4 }, { -14386, 10, -4 }, { -43856, 10, -4 }, { -38534, 10, -4 }, { -98337, 10, -4 }, { -832, 10, -2 }, { -107252, 10, -4 }, { -122961, 10, -4 }, { -12073, 10, -3 }, { -12434, 10, -3 }, { 4804, 10, -3 }, { 35392, 10, -4 }, { 34072, 10, -4 } }, y { { 17649, 10, -4 }, { 11003, 10, -4 }, { 14552, 10, -4 }, { -1565, 10, -4 }, { 15629, 10, -4 }, { -1607, 10, -3 }, { 5965, 10, -4 }, { -14266, 10, -4 }, { -25537, 10, -4 }, { -36738, 10, -4 }, { -18306, 10, -4 }, { -31444, 10, -4 }, { -4855, 10, -4 }, { 322, 10, -3 }, { 17608, 10, -4 }, { 18685, 10, -4 }, { 15562, 10, -4 }, { 3871, 10, -4 }, { 16102, 10, -4 }, { 17124, 10, -4 }, { 1707, 10, -3 }, { -349, 10, -4 }, { 16047, 10, -4 }, { -2531, 10, -4 }, { 501, 10, -4 }, { -12691, 10, -4 }, { 14369, 10, -4 }, { -8735, 10, -4 }, { 12258, 10, -4 }, { -10845, 10, -4 }, { 3708, 10, -4 }, { -6705, 10, -4 }, { -23023, 10, -4 }, { -19903, 10, -4 }, { -3595, 10, -4 }, { 16235, 10, -4 }, { -44105, 10, -4 }, { -42015, 10, -4 }, { -32735, 10, -4 }, { -25429, 10, -4 }, { -13148, 10, -4 }, { -10852, 10, -4 }, { -39415, 10, -4 }, { -3579, 10, -3 }, { -24082, 10, -4 }, { -17785, 10, -4 }, { -3409, 10, -4 }, { 6673, 10, -4 }, { 26479, 10, -4 }, { 22042, 10, -4 }, { -1933, 10, -4 }, { 1753, 10, -3 }, { 1572, 10, -3 }, { 24327, 10, -4 }, { -17001, 10, -4 }, { 20769, 10, -4 }, { -20751, 10, -4 }, { 14029, 10, -4 }, { -33369, 10, -4 }, { -2797, 10, -3 }, { -384, 10, -3 }, { 6312, 10, -4 }, { -10817, 10, -4 }, { 15751, 10, -4 }, { 25758, 10, -4 }, { 7593, 10, -4 } }, z { { 28846, 10, -4 }, { 1119, 10, -4 }, { 3929, 10, -4 }, { -10511, 10, -4 }, { -20812, 10, -4 }, { 7393, 10, -4 }, { 3283, 10, -4 }, { -1043, 10, -4 }, { 627, 10, -4 }, { 10361, 10, -4 }, { -414, 10, -3 }, { -11396, 10, -4 }, { 1141, 10, -4 }, { 10518, 10, -4 }, { 1732, 10, -4 }, { 562, 10, -4 }, { 3113, 10, -4 }, { 2548, 10, -4 }, { -9297, 10, -4 }, { -9986, 10, -4 }, { 14142, 10, -4 }, { 1045, 10, -4 }, { 14833, 10, -4 }, { 272, 10, -4 }, { -387, 10, -4 }, { -1434, 10, -4 }, { -978, 10, -4 }, { 5325, 10, -4 }, { -1729, 10, -4 }, { 4574, 10, -4 }, { -625, 10, -4 }, { -1949, 10, -4 }, { -2763, 10, -4 }, { -3005, 10, -4 }, { -2229, 10, -4 }, { -33078, 10, -4 }, { 5596, 10, -4 }, { 1402, 10, -3 }, { 19121, 10, -4 }, { -8371, 10, -4 }, { 4168, 10, -4 }, { -119, 10, -2 }, { -16072, 10, -4 }, { -835, 10, -3 }, { -19217, 10, -4 }, { 17128, 10, -4 }, { 14459, 10, -4 }, { 18901, 10, -4 }, { 7357, 10, -4 }, { -9558, 10, -4 }, { 5895, 10, -4 }, { -1937, 10, -3 }, { 24499, 10, -4 }, { -3259, 10, -4 }, { 8093, 10, -4 }, { -4785, 10, -4 }, { 6816, 10, -4 }, { 223, 10, -4 }, { -3592, 10, -4 }, { -4014, 10, -4 }, { 7922, 10, -4 }, { -6519, 10, -4 }, { -8391, 10, -4 }, { -41184, 10, -4 }, { -34173, 10, -4 }, { -34286, 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 "03F7518D00000002" }, { 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 { 1226968, 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 { 60979, 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 { "10168742 298 17749116581870258507", "10209105 3 18411133602453207835", "10533779 47 18060699515669863347", "10930396 42 13901904501555770459", "11386260 185 16732987569812070660", "11409948 35 18412823556078057146", "11456790 92 16845855698061388593", "11534866 41 17632583730315728742", "11607047 74 18189620626336439180", "12013929 2 18409162209192672041", "12089408 11 18410293653570224489", "12539745 222 18059859415503344632", "12592606 108 18409448077029253018", "13383665 225 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10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 23, 10, 51, 66, 34, 65, 36, 27, 80, 49, 14, 18, 76, 63, 20, 44, 55, 81, 30, 79, 16, 8, 71, 26, 69, 15, 46, 54, 45, 74, 24, 64, 82, 83, 21, 32, 12, 43, 41, 28, 78, 61, 37, 72, 62, 31, 22, 50, 17, 70, 13, 39, 6, 38, 75, 60, 53, 59, 4, 57, 52, 77, 40, 67, 58, 33, 47, 73, 11, 5, 25, 68, 35, 42, 29, 1, 19, 9, 3, 56, 7, 48 } } } } }, 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 { "44", "1 -0.18", "13 0.57", "14 0.34", "15 -0.14", "16 0.51", "17 0.08", "18 0.1", "19 0.08", "2 -0.08", "20 -0.15", "21 0.18", "22 0.05", "23 -0.15", "24 0.33", "25 0.04", "26 0.23", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 -0.15", "35 0.14", "36 0.28", "4 -0.57", "46 0.37", "5 -0.36", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "7 -0.87", "8 -0.57", "9 0.3" } }, { 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 { 1, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 9 10 11 12 hydrophobe", "5 2 8 24 25 26 rings", "6 15 17 19 20 21 23 rings", "6 18 22 27 28 29 30 rings", "6 25 26 31 32 33 34 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }