PC-Compounds ::= { { id { id cid 72675912 }, 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 }, element { o, 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, 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, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 14, 48, 16, 18, 30, 31, 9, 11, 15, 12, 13, 18, 16, 22, 47, 9, 10, 12, 32, 13, 33, 11, 14, 34, 16, 35, 36, 37, 17, 38, 39, 19, 40, 41, 21, 42, 20, 43, 44, 45, 21, 23, 46, 24, 49, 50, 25, 26, 27, 51, 52, 28, 53, 29, 54, 55, 56, 57, 30, 58, 30, 59, 60, 61, 62 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 32, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 8, bottom 13, below 33, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 14, below 34, parity any, type tetrahedral }, tetrahedral { center 11, above 5, top 10, bottom 16, below 35, parity any, 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 }, conformers { { x { { 32454, 10, -4 }, { 29616, 10, -4 }, { -19955, 10, -4 }, { -79412, 10, -4 }, { 24022, 10, -4 }, { -3551, 10, -4 }, { 51952, 10, -4 }, { 17309, 10, -4 }, { 14976, 10, -4 }, { 32221, 10, -4 }, { 35805, 10, -4 }, { 7506, 10, -4 }, { 466, 10, -4 }, { 36547, 10, -4 }, { 27481, 10, -4 }, { 38564, 10, -4 }, { -8259, 10, -4 }, { -1639, 10, -3 }, { 36836, 10, -4 }, { -26175, 10, -4 }, { -21888, 10, -4 }, { 57186, 10, -4 }, { -40119, 10, -4 }, { 61521, 10, -4 }, { -50601, 10, -4 }, { -42842, 10, -4 }, { 72588, 10, -4 }, { -63805, 10, -4 }, { -56046, 10, -4 }, { -66527, 10, -4 }, { -81478, 10, -4 }, { 14809, 10, -4 }, { 17166, 10, -4 }, { 37127, 10, -4 }, { 44547, 10, -4 }, { 11366, 10, -4 }, { 3966, 10, -4 }, { 47445, 10, -4 }, { 32119, 10, -4 }, { 18379, 10, -4 }, { 3216, 10, -3 }, { -5391, 10, -4 }, { 46875, 10, -4 }, { 32799, 10, -4 }, { 38029, 10, -4 }, { -28489, 10, -4 }, { 5853, 10, -3 }, { 35398, 10, -4 }, { 49508, 10, -4 }, { 65663, 10, -4 }, { 65035, 10, -4 }, { 52939, 10, -4 }, { -4869, 10, -3 }, { -34792, 10, -4 }, { 75735, 10, -4 }, { 69237, 10, -4 }, { 81328, 10, -4 }, { -7193, 10, -3 }, { -57447, 10, -4 }, { -92294, 10, -4 }, { -7727, 10, -3 }, { -77775, 10, -4 } }, y { { -31072, 10, -4 }, { 1405, 10, -3 }, { -6005, 10, -4 }, { 10592, 10, -4 }, { -2498, 10, -4 }, { -9722, 10, -4 }, { 7491, 10, -4 }, { -20379, 10, -4 }, { -14066, 10, -4 }, { -18321, 10, -4 }, { -5725, 10, -4 }, { -13076, 10, -4 }, { -10315, 10, -4 }, { -18722, 10, -4 }, { 1946, 10, -4 }, { 6375, 10, -4 }, { -8249, 10, -4 }, { -654, 10, -3 }, { 1391, 10, -3 }, { -3831, 10, -4 }, { -4801, 10, -4 }, { 1817, 10, -3 }, { -45, 10, -4 }, { 30235, 10, -4 }, { -7936, 10, -4 }, { 11425, 10, -4 }, { 26922, 10, -4 }, { -436, 10, -3 }, { 15002, 10, -4 }, { 7109, 10, -4 }, { 22438, 10, -4 }, { -31076, 10, -4 }, { -21291, 10, -4 }, { -268, 10, -2 }, { -8151, 10, -4 }, { -3731, 10, -4 }, { -19372, 10, -4 }, { -18079, 10, -4 }, { -10648, 10, -4 }, { 4922, 10, -4 }, { -6105, 10, -4 }, { -892, 10, -3 }, { 11379, 10, -4 }, { 22024, 10, -4 }, { 17895, 10, -4 }, { -2861, 10, -4 }, { 521, 10, -4 }, { -31125, 10, -4 }, { 21192, 10, -4 }, { 14097, 10, -4 }, { 38101, 10, -4 }, { 34291, 10, -4 }, { -16947, 10, -4 }, { 17718, 10, -4 }, { 35979, 10, -4 }, { 19688, 10, -4 }, { 22782, 10, -4 }, { -10554, 10, -4 }, { 24035, 10, -4 }, { 23691, 10, -4 }, { 21492, 10, -4 }, { 31321, 10, -4 } }, z { { -23791, 10, -4 }, { -7371, 10, -4 }, { -1736, 10, -3 }, { -5378, 10, -4 }, { 12627, 10, -4 }, { -1486, 10, -4 }, { -7272, 10, -4 }, { -1216, 10, -4 }, { 12606, 10, -4 }, { -3591, 10, -4 }, { 4455, 10, -4 }, { -10433, 10, -4 }, { 11705, 10, -4 }, { -18175, 10, -4 }, { 26067, 10, -4 }, { -3928, 10, -4 }, { 2161, 10, -3 }, { -5606, 10, -4 }, { 25657, 10, -4 }, { 5598, 10, -4 }, { 18335, 10, -4 }, { -15483, 10, -4 }, { 2735, 10, -4 }, { -7245, 10, -4 }, { 747, 10, -3 }, { -4722, 10, -4 }, { 2666, 10, -4 }, { 4746, 10, -4 }, { -7448, 10, -4 }, { -2714, 10, -4 }, { -13058, 10, -4 }, { -1011, 10, -4 }, { 20561, 10, -4 }, { 1446, 10, -4 }, { 10646, 10, -4 }, { -14609, 10, -4 }, { -18658, 10, -4 }, { -18976, 10, -4 }, { -2408, 10, -3 }, { 314, 10, -2 }, { 3187, 10, -3 }, { 32036, 10, -4 }, { 22141, 10, -4 }, { 19511, 10, -4 }, { 35798, 10, -4 }, { 26742, 10, -4 }, { -3907, 10, -4 }, { -33058, 10, -4 }, { -22688, 10, -4 }, { -21093, 10, -4 }, { -14019, 10, -4 }, { -1756, 10, -4 }, { 13249, 10, -4 }, { -8445, 10, -4 }, { 7948, 10, -4 }, { 10162, 10, -4 }, { -2461, 10, -4 }, { 8447, 10, -4 }, { -13286, 10, -4 }, { -14221, 10, -4 }, { -23126, 10, -4 }, { -7829, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F24800000001" }, { 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 { 880294, 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 { 61412, 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 { "10673678 19 18342183306022317996", "11135609 201 18114735036097135772", "12633257 1 15719952574494201836", "12661589 4 12247385826290197237", "13911987 19 17846502534940358439", "14347332 77 14764079891292176827", "14739800 52 17676480666348803640", "14931854 50 17060072457911907264", "15082195 135 18272934899189288393", "15183329 4 15626220204916900479", "15475509 35 9871750174321396940", "15510800 12 8862673437828023576", "15961568 22 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110 12103575151543268452" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59955, 10, -2 }, { 1934, 10, -2 }, { 267, 10, -2 }, { 212, 10, -2 }, { 229, 10, -1 }, { 111, 10, -2 }, { -6, 10, -1 }, { 1885, 10, -2 }, { 463, 10, -2 }, { -366, 10, -2 }, { 113, 10, -2 }, { -241, 10, -2 }, { -72, 10, -2 }, { 215, 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 { 1285997, 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 { 3346, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 79, 24, 73, 78, 11, 56, 77, 57, 62, 47, 20, 35, 61, 72, 55, 52, 7, 9, 59, 10, 23, 80, 21, 34, 68, 46, 60, 70, 33, 66, 25, 5, 74, 64, 53, 54, 27, 39, 50, 6, 26, 76, 45, 51, 16, 3, 2, 36, 22, 41, 48, 75, 19, 31, 43, 17, 28, 40, 18, 42, 32, 58, 44, 29, 30, 4, 14, 13, 71, 38, 49, 37, 69, 67, 65, 15, 8, 63, 12 } } } } }, 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 { "34", "1 -0.68", "11 0.33", "12 0.3", "13 -0.03", "14 0.28", "15 0.27", "16 0.57", "17 -0.15", "18 0.62", "2 -0.57", "20 -0.01", "21 -0.15", "22 0.3", "23 0.03", "25 -0.15", "26 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.28", "4 -0.36", "42 0.15", "46 0.15", "47 0.37", "48 0.4", "5 -0.81", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 -0.47", "7 -0.73", "9 0.41" } }, { 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 { 88, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 5 8 9 10 11 rings", "5 6 8 9 12 13 rings", "6 23 25 26 28 29 30 rings", "6 6 13 17 18 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }