PC-Compounds ::= { { id { id cid 60192338 }, 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 }, element { s, f, o, 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, 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, 1, 1, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 40, 40 }, aid2 { 4, 5, 9, 27, 41, 23, 60, 24, 29, 38, 15, 18, 24, 19, 20, 17, 22, 53, 24, 32, 59, 13, 14, 15, 16, 19, 42, 43, 20, 44, 45, 46, 47, 17, 21, 18, 23, 48, 49, 50, 51, 52, 22, 25, 26, 54, 55, 28, 56, 29, 57, 30, 31, 29, 58, 33, 61, 34, 62, 36, 37, 35, 63, 35, 64, 65, 39, 66, 40, 67, 68, 69, 70, 41, 71, 41, 72 }, order { double, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 8, top 17, bottom 23, below 48, parity clockwise, 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 }, conformers { { x { { 1136, 10, -3 }, { 72847, 10, -4 }, { -2367, 10, -3 }, { 11498, 10, -4 }, { 8549, 10, -4 }, { 7741, 10, -4 }, { -79826, 10, -4 }, { -1815, 10, -4 }, { 93, 10, -3 }, { -38734, 10, -4 }, { 20666, 10, -4 }, { -12214, 10, -4 }, { -811, 10, -3 }, { -13529, 10, -4 }, { -1266, 10, -4 }, { -25324, 10, -4 }, { -25779, 10, -4 }, { -14329, 10, -4 }, { 3706, 10, -4 }, { -1368, 10, -4 }, { -38721, 10, -4 }, { -46846, 10, -4 }, { -14459, 10, -4 }, { 8961, 10, -4 }, { -44837, 10, -4 }, { -60654, 10, -4 }, { 26875, 10, -4 }, { -5863, 10, -3 }, { -66417, 10, -4 }, { 31605, 10, -4 }, { 34406, 10, -4 }, { 33991, 10, -4 }, { 43867, 10, -4 }, { 46669, 10, -4 }, { 51397, 10, -4 }, { 44628, 10, -4 }, { 36481, 10, -4 }, { -87254, 10, -4 }, { 57754, 10, -4 }, { 49607, 10, -4 }, { 60244, 10, -4 }, { -5794, 10, -4 }, { -16622, 10, -4 }, { -22269, 10, -4 }, { -1528, 10, -3 }, { -3011, 10, -4 }, { 8677, 10, -4 }, { -1508, 10, -3 }, { 12787, 10, -4 }, { 509, 10, -3 }, { -3471, 10, -4 }, { 7463, 10, -4 }, { -4188, 10, -3 }, { -17316, 10, -4 }, { -4612, 10, -4 }, { -39012, 10, -4 }, { -66138, 10, -4 }, { -63224, 10, -4 }, { 19857, 10, -4 }, { -23561, 10, -4 }, { 25895, 10, -4 }, { 30923, 10, -4 }, { 47545, 10, -4 }, { 52534, 10, -4 }, { 60938, 10, -4 }, { 42771, 10, -4 }, { 28658, 10, -4 }, { -97722, 10, -4 }, { -84119, 10, -4 }, { -86912, 10, -4 }, { 66034, 10, -4 }, { 51561, 10, -4 } }, y { { -44329, 10, -4 }, { 3636, 10, -3 }, { 43578, 10, -4 }, { -48782, 10, -4 }, { -53536, 10, -4 }, { 36428, 10, -4 }, { -3715, 10, -4 }, { 18592, 10, -4 }, { -30798, 10, -4 }, { 20911, 10, -4 }, { 17609, 10, -4 }, { -4691, 10, -4 }, { -9951, 10, -4 }, { -1669, 10, -3 }, { 5042, 10, -4 }, { 3033, 10, -4 }, { 16826, 10, -4 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13043, 10, -4 }, { 11114, 10, -4 }, { 51498, 10, -4 } }, z { { -2374, 10, -4 }, { -4756, 10, -4 }, { 18625, 10, -4 }, { -16138, 10, -4 }, { 8426, 10, -4 }, { -834, 10, -3 }, { -7607, 10, -4 }, { 2913, 10, -4 }, { -99, 10, -3 }, { 1876, 10, -4 }, { -4207, 10, -4 }, { 3294, 10, -4 }, { -10712, 10, -4 }, { 1306, 10, -3 }, { 8976, 10, -4 }, { 2228, 10, -4 }, { 3265, 10, -4 }, { 5144, 10, -4 }, { -10463, 10, -4 }, { 12902, 10, -4 }, { -557, 10, -4 }, { -526, 10, -4 }, { 18905, 10, -4 }, { -3529, 10, -4 }, { -3287, 10, -4 }, { -2806, 10, -4 }, { 969, 10, -4 }, { -56, 10, -2 }, { -5317, 10, -4 }, { 14069, 10, -4 }, { -9489, 10, -4 }, { -4344, 10, -4 }, { 1671, 10, -3 }, { -685, 10, -3 }, { 6251, 10, -4 }, { -5063, 10, -4 }, { -3764, 10, -4 }, { -718, 10, -3 }, { -5198, 10, -4 }, { -3898, 10, -4 }, { -4615, 10, -4 }, { -17427, 10, -4 }, { -15268, 10, -4 }, { 10502, 10, -4 }, { 23289, 10, -4 }, { 19709, 10, -4 }, { 8445, 10, -4 }, { -2565, 10, -4 }, { -7605, 10, -4 }, { -20587, 10, -4 }, { 19561, 10, -4 }, { 16709, 10, -4 }, { 2241, 10, -4 }, { 26861, 10, -4 }, { 21314, 10, -4 }, { -3737, 10, -4 }, { -2573, 10, -4 }, { -7668, 10, -4 }, { -4583, 10, -4 }, { 27437, 10, -4 }, { 22373, 10, -4 }, { -19767, 10, -4 }, { 2691, 10, -3 }, { -14992, 10, -4 }, { 8305, 10, -4 }, { -5556, 10, -4 }, { -2935, 10, -4 }, { -9151, 10, -4 }, { -15073, 10, -4 }, { 2758, 10, -4 }, { -5764, 10, -4 }, { -339, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396765200000001" }, { 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 { 1087819, 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 { 76319, 10, -3 } }, { urn { label 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} } }, 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 { "53", "1 1.45", "10 0.03", "11 -0.55", "12 0.18", "15 0.3", "16 -0.18", "17 -0.33", "18 0.48", "19 0.36", "2 -0.19", "20 0.36", "22 -0.15", "23 0.28", "24 0.69", "25 -0.15", "26 -0.15", "27 -0.01", "28 -0.15", "29 0.08", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.12", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.28", "39 -0.15", "4 -0.65", "40 -0.15", "41 0.19", "5 -0.65", "53 0.27", "56 0.15", "57 0.15", "58 0.15", "59 0.37", "6 -0.57", "60 0.4", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.36", "71 0.15", "72 0.15", "8 -0.66", "9 -0.85" } }, { 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 { 86, 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 { "15", "1 10 cation", "1 10 donor", "1 11 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 10 16 17 21 22 rings", "6 21 22 25 26 28 29 rings", "6 27 30 31 33 34 35 rings", "6 32 36 37 39 40 41 rings", "6 8 12 15 16 17 18 rings", "6 9 12 13 14 19 20 rings" } } }, count { heavy-atom 41, 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 2 } } }