PC-Compounds ::= { { id { id cid 53377436 }, 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 }, element { s, o, o, o, o, 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, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 21, 24, 16, 25, 29, 32, 30, 33, 11, 13, 16, 19, 22, 23, 20, 24, 24, 25, 50, 11, 12, 34, 35, 36, 37, 13, 14, 15, 17, 38, 18, 39, 19, 18, 20, 40, 41, 42, 21, 43, 44, 45, 46, 47, 48, 49, 26, 27, 28, 30, 51, 29, 52, 31, 31, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 15271, 10, -4 }, { -70194, 10, -4 }, { 28994, 10, -4 }, { 80222, 10, -4 }, { 75979, 10, -4 }, { -55699, 10, -4 }, { -91329, 10, -4 }, { 678, 10, -3 }, { 30658, 10, -4 }, { -38193, 10, -4 }, { 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13224, 10, -4 }, { -15366, 10, -4 }, { 29471, 10, -4 }, { 6967, 10, -4 }, { 4478, 10, -4 }, { -6919, 10, -4 }, { -10109, 10, -4 }, { 1843, 10, -3 }, { 18535, 10, -4 }, { 6434, 10, -4 }, { 87, 10, -4 }, { 16, 10, -2 }, { -11301, 10, -4 }, { 3492, 10, -4 }, { -984, 10, -3 }, { -16242, 10, -4 }, { 12651, 10, -4 }, { -15115, 10, -4 }, { -28554, 10, -4 }, { -3352, 10, -4 }, { 12709, 10, -4 }, { -14291, 10, -4 }, { 3028, 10, -4 }, { 4428, 10, -4 }, { 16435, 10, -4 }, { -6259, 10, -4 }, { -4938, 10, -4 }, { 17755, 10, -4 }, { 707, 10, -3 }, { -27349, 10, -4 }, { 3013, 10, -3 }, { 27556, 10, -4 }, { 17327, 10, -4 }, { 27741, 10, -4 }, { 17592, 10, -4 }, { 6712, 10, -4 }, { -16473, 10, -4 }, { -25067, 10, -4 }, { 17717, 10, -4 }, { 20341, 10, -4 }, { -36903, 10, -4 }, { -9854, 10, -4 }, { 3037, 10, -4 }, { -995, 10, -3 }, { 20015, 10, -4 }, { 6406, 10, -4 }, { 18107, 10, -4 }, { -17695, 10, -4 }, { 24836, 10, -4 }, { -15306, 10, -4 }, { 7474, 10, -4 }, { -34607, 10, -4 }, { -25793, 10, -4 }, { -31712, 10, -4 }, { 40144, 10, -4 }, { 28997, 10, -4 }, { 22993, 10, -4 } }, z { { 4281, 10, -4 }, { 11756, 10, -4 }, { -1433, 10, -4 }, { -8167, 10, -4 }, { 7657, 10, -4 }, { -1005, 10, -4 }, { 697, 10, -4 }, { 1291, 10, -4 }, { 1494, 10, -4 }, { -13402, 10, -4 }, { -9831, 10, -4 }, { -5998, 10, -4 }, { 991, 10, -4 }, { -5664, 10, -4 }, { 8495, 10, -4 }, { 4403, 10, -4 }, { 1862, 10, -4 }, { 8886, 10, -4 }, { 623, 10, -4 }, { 2422, 10, -4 }, { 4097, 10, -4 }, { -11674, 10, -4 }, { 2468, 10, -4 }, { 2129, 10, -4 }, { -204, 10, -4 }, { -221, 10, -4 }, { 3772, 10, -4 }, { -4234, 10, -4 }, { -4252, 10, -4 }, { 3751, 10, -4 }, { -26, 10, -3 }, { -12123, 10, -4 }, { 7392, 10, -4 }, { -9932, 10, -4 }, { -24191, 10, -4 }, { -4636, 10, -4 }, { -18885, 10, -4 }, { -11236, 10, -4 }, { 14076, 10, -4 }, { 1497, 10, -3 }, { -8965, 10, -4 }, { 8448, 10, -4 }, { 5078, 10, -4 }, { -11275, 10, -4 }, { -20542, 10, -4 }, { -13021, 10, -4 }, { -5612, 10, -4 }, { 2827, 10, -4 }, { 11994, 10, -4 }, { 2865, 10, -4 }, { 6976, 10, -4 }, { -773, 10, -3 }, { -493, 10, -4 }, { -14793, 10, -4 }, { -2108, 10, -3 }, { -3864, 10, -4 }, { 10796, 10, -4 }, { -2783, 10, -4 }, { 14381, 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 "032E799C00000002" }, { 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 { 1177165, 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 { 50833, 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 { "10 15 17894910720206642715", "10165383 225 18410291419690864921", "10835480 77 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"2019.06.18" }, value fval { 1370919, 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 { 3589, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 79, 109, 66, 36, 87, 37, 71, 108, 55, 14, 53, 38, 73, 96, 91, 40, 100, 19, 63, 86, 74, 10, 64, 17, 101, 29, 67, 31, 32, 43, 35, 76, 49, 3, 78, 54, 88, 70, 77, 1, 58, 39, 104, 72, 16, 52, 13, 84, 97, 44, 89, 5, 80, 24, 62, 83, 48, 28, 107, 56, 11, 22, 85, 98, 9, 33, 81, 41, 15, 61, 69, 50, 30, 75, 12, 94, 92, 90, 99, 42, 60, 57, 93, 20, 68, 26, 82, 45, 18, 34, 47, 4, 105, 27, 46, 95, 106, 65, 6, 103, 7, 102, 21, 8, 51, 25, 59, 23 } } } } }, 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 { "41", "1 -0.08", "10 0.14", "11 0.3", "12 -0.14", "13 0.12", "14 -0.15", "15 -0.15", "16 0.57", "17 0.05", "18 -0.15", "19 0.33", "2 -0.57", "20 0.17", "21 -0.11", "22 0.27", "23 0.27", "24 0.44", "25 0.54", "26 0.09", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.08", "31 -0.15", "32 0.28", "33 0.28", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "43 0.15", "5 -0.36", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "6 -0.48", "7 -0.81", "8 -0.57", "9 -0.49" } }, { 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 { 96, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 9 donor", "5 1 8 20 21 24 rings", "5 6 10 11 12 13 rings", "6 12 13 14 15 17 18 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 33, 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 3 } } }