PC-Compounds ::= { { id { id cid 60193655 }, 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, 71, 72, 73 }, element { f, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 33, 33, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 34, 19, 23, 66, 31, 37, 9, 13, 19, 15, 16, 25, 14, 20, 27, 9, 10, 11, 12, 38, 39, 14, 17, 15, 40, 41, 16, 42, 43, 14, 23, 44, 45, 46, 47, 48, 20, 26, 19, 21, 22, 49, 28, 24, 50, 51, 24, 52, 53, 54, 55, 56, 57, 30, 58, 59, 29, 60, 61, 62, 63, 31, 64, 31, 65, 32, 33, 34, 67, 35, 68, 36, 36, 69, 70, 71, 72, 73 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 23, bottom 14, below 44, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -6847, 10, -3 }, { 4415, 10, -4 }, { 34338, 10, -4 }, { 26846, 10, -4 }, { 1659, 10, -3 }, { -28797, 10, -4 }, { 33664, 10, -4 }, { 738, 10, -4 }, { 6213, 10, -4 }, { 12609, 10, -4 }, { -897, 10, -3 }, { -7021, 10, -4 }, { 28992, 10, -4 }, { 25078, 10, -4 }, { -2225, 10, -3 }, { -20236, 10, -4 }, { 13657, 10, -4 }, { 25786, 10, -4 }, { 14625, 10, -4 }, { 26975, 10, -4 }, { 3916, 10, -3 }, { 24731, 10, -4 }, { 38605, 10, -4 }, { 40119, 10, -4 }, { -4167, 10, -3 }, { 4651, 10, -4 }, { 47592, 10, -4 }, { 3172, 10, -3 }, { 9249, 10, -4 }, { -52242, 10, -4 }, { 22607, 10, -4 }, { -5553, 10, -3 }, { -58745, 10, -4 }, { -65321, 10, -4 }, { -68535, 10, -4 }, { -71824, 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-3 }, { -25997, 10, -4 }, { -19563, 10, -4 }, { 4332, 10, -4 }, { 71413, 10, -4 }, { 58264, 10, -4 }, { 55272, 10, -4 } }, z { { 8772, 10, -4 }, { 1319, 10, -4 }, { -25019, 10, -4 }, { 8185, 10, -4 }, { -3406, 10, -4 }, { -11077, 10, -4 }, { 1731, 10, -4 }, { -8207, 10, -4 }, { -12536, 10, -4 }, { -4199, 10, -4 }, { 3795, 10, -4 }, { -20205, 10, -4 }, { -217, 10, -3 }, { -1711, 10, -4 }, { 166, 10, -4 }, { -23, 10, -1 }, { -145, 10, -3 }, { 12387, 10, -4 }, { 3009, 10, -4 }, { 2028, 10, -4 }, { 5936, 10, -4 }, { 17749, 10, -4 }, { -13685, 10, -4 }, { 16825, 10, -4 }, { -14056, 10, -4 }, { -1357, 10, -4 }, { 5365, 10, -4 }, { 5261, 10, -4 }, { 1864, 10, -4 }, { -4062, 10, -4 }, { 5079, 10, -4 }, { -2242, 10, -4 }, { 3383, 10, -4 }, { 7021, 10, -4 }, { 12649, 10, -4 }, { 14466, 10, -4 }, { 1139, 10, -3 }, { -13438, 10, -4 }, { -22502, 10, -4 }, { 7894, 10, -4 }, { 11965, 10, -4 }, { -29245, 10, -4 }, { -18442, 10, -4 }, { 726, 10, -3 }, { 9097, 10, -4 }, { -2008, 10, -4 }, { -26606, 10, -4 }, { -31133, 10, -4 }, { 20792, 10, -4 }, { -4191, 10, -4 }, { 6201, 10, -4 }, { 27813, 10, -4 }, { 1107, 10, -3 }, { -16314, 10, -4 }, { -11278, 10, -4 }, { 25939, 10, -4 }, { 13633, 10, -4 }, { -14864, 10, -4 }, { -2383, 10, -3 }, { -365, 10, -3 }, { 13189, 10, -4 }, { -3572, 10, -4 }, { 9326, 10, -4 }, { 7738, 10, -4 }, { 1867, 10, -4 }, { -32206, 10, -4 }, { -8001, 10, -4 }, { 2082, 10, -4 }, { 18451, 10, -4 }, { 2168, 10, -3 }, { 13545, 10, -4 }, { 2894, 10, -4 }, { 20455, 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 "03967B7700000001" }, { 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 { 1017014, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source 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61, 26, 8, 50, 10, 67, 43, 28, 64, 66, 15, 71, 7, 14, 75, 24, 4, 2, 34, 55, 3, 53, 30 } } } } }, 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 { "39", "1 -0.19", "10 -0.18", "13 0.48", "14 -0.33", "15 0.27", "16 0.27", "18 0.05", "19 0.58", "2 -0.57", "20 -0.15", "23 0.28", "25 0.41", "26 -0.15", "27 0.26", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.14", "31 0.08", "32 -0.15", "33 -0.15", "34 0.19", "35 -0.15", "36 -0.15", "37 0.28", "4 -0.36", "5 -0.66", "6 -0.81", "60 0.15", "64 0.15", "65 0.15", "66 0.4", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "8 0.18", "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 { 84, 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 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "4 18 21 22 24 rings", "5 7 10 14 17 20 rings", "6 17 20 26 28 29 31 rings", "6 30 32 33 34 35 36 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 37, 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 1 } } }