PC-Compounds ::= { { id { id cid 69150096 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 14, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 22, 15, 23, 7, 10, 33, 8, 17, 18, 10, 16, 11, 16, 8, 29, 30, 31, 32, 10, 11, 12, 13, 14, 34, 15, 35, 15, 19, 36, 37, 38, 39, 40, 41, 20, 42, 21, 43, 24, 25, 44, 45, 46, 47, 48, 49, 26, 50, 27, 51, 28, 52, 28, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 19, ltop 16, lbottom 42, right 20, rtop 21, rbottom 43, parity any, type planar } }, 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 }, conformers { { x { { -55625, 10, -4 }, { -49012, 10, -4 }, { -11177, 10, -4 }, { 326, 10, -3 }, { 4531, 10, -4 }, { -2685, 10, -4 }, { -882, 10, -4 }, { -712, 10, -3 }, { -19021, 10, -4 }, { -8438, 10, -4 }, { -15536, 10, -4 }, { -32492, 10, -4 }, { -25856, 10, -4 }, { -42602, 10, -4 }, { -39277, 10, -4 }, { 6649, 10, -4 }, { -2169, 10, -4 }, { 9199, 10, -4 }, { 2051, 10, -3 }, { 31285, 10, -4 }, { 45348, 10, -4 }, { -61871, 10, -4 }, { -53618, 10, -4 }, { 48623, 10, -4 }, { 55382, 10, -4 }, { 61934, 10, -4 }, { 68692, 10, -4 }, { 71968, 10, -4 }, { 5348, 10, -4 }, { 556, 10, -3 }, { -1382, 10, -3 }, { -13485, 10, -4 }, { -19848, 10, -4 }, { -35456, 10, -4 }, { -23441, 10, -4 }, { 5691, 10, -4 }, { -10241, 10, -4 }, { -6043, 10, -4 }, { 1785, 10, -4 }, { 16967, 10, -4 }, { 14182, 10, -4 }, { 21779, 10, -4 }, { 29888, 10, -4 }, { -72221, 10, -4 }, { -61896, 10, -4 }, { -56758, 10, -4 }, { -61386, 10, -4 }, { -57921, 10, -4 }, { -45432, 10, -4 }, { 41179, 10, -4 }, { 53014, 10, -4 }, { 64496, 10, -4 }, { 76507, 10, -4 }, { 82333, 10, -4 } }, y { { 3929, 10, -4 }, { 30907, 10, -4 }, { -20586, 10, -4 }, { -54566, 10, -4 }, { -3084, 10, -4 }, { 19893, 10, -4 }, { -30456, 10, -4 }, { -44352, 10, -4 }, { 2348, 10, -4 }, { -6691, 10, -4 }, { 15944, 10, -4 }, { -1664, 10, -4 }, { 25291, 10, -4 }, { 7889, 10, -4 }, { 21381, 10, -4 }, { 10166, 10, -4 }, { -67124, 10, -4 }, { -56706, 10, -4 }, { 14505, 10, -4 }, { 629, 10, -3 }, { 10696, 10, -4 }, { 1576, 10, -4 }, { 35905, 10, -4 }, { 23492, 10, -4 }, { 2071, 10, -4 }, { 27665, 10, -4 }, { 6242, 10, -4 }, { 19039, 10, -4 }, { -29091, 10, -4 }, { -29217, 10, -4 }, { -45812, 10, -4 }, { -4496, 10, -3 }, { -23141, 10, -4 }, { -12109, 10, -4 }, { 35903, 10, -4 }, { -74729, 10, -4 }, { -71055, 10, -4 }, { -65742, 10, -4 }, { -59897, 10, -4 }, { -64424, 10, -4 }, { -47708, 10, -4 }, { 25291, 10, -4 }, { -449, 10, -3 }, { -1446, 10, -4 }, { 10699, 10, -4 }, { -6481, 10, -4 }, { 43355, 10, -4 }, { 27839, 10, -4 }, { 4071, 10, -3 }, { 30467, 10, -4 }, { -7933, 10, -4 }, { 3761, 10, -3 }, { -472, 10, -4 }, { 22282, 10, -4 } }, z { { -286, 10, -4 }, { 739, 10, -4 }, { -106, 10, -3 }, { -2194, 10, -4 }, { -406, 10, -4 }, { 426, 10, -4 }, { -1401, 10, -4 }, { -1568, 10, -4 }, { -255, 10, -4 }, { 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}, { 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 { 1111104, 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 { 45848, 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 { "10050765 1 18122627142416310897", "10411042 1 17402610148411344862", "10940486 97 18117564144209075180", "11297010 23 18050271579783089173", "12236239 1 17894911811160705248", "13540713 4 17898862241139520329", "138480 1 17618504281541615390", "14028597 1 17774455879962451977", "14444916 359 18339941354205125946", "14659021 117 18052243296162774562", "14790565 3 18411136896729774256", "14844126 61 18119248612933541858", "14856354 85 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54456, 10, -2 }, { 1545, 10, -2 }, { 783, 10, -2 }, { 81, 10, -2 }, { 1724, 10, -2 }, { 2204, 10, -2 }, { -5, 10, -2 }, { -2032, 10, -2 }, { -54, 10, -2 }, { -322, 10, -2 }, { 69, 10, -2 }, { -41, 10, -2 }, { 16, 10, -2 }, { 88, 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 { 1158324, 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 { 3036, 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 { 1, 9, 4, 3, 8, 5, 2, 11, 7, 10, 6 } } } } }, 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 { "37", "1 -0.36", "10 0.41", "11 0.31", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 0.65", "17 0.27", "18 0.27", "19 -0.18", "2 -0.36", "20 -0.18", "21 0.03", "22 0.28", "23 0.28", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.87", "33 0.4", "34 0.15", "35 0.15", "4 -0.81", "42 0.15", "43 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 0.37", "8 0.27" } }, { 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 { 8, 10, 0 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "3 3 5 10 cation", "3 5 6 16 cation", "6 21 24 25 26 27 28 rings", "6 5 6 9 10 11 16 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }