PC-Compounds ::= { { id { id cid 456926 }, 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 }, element { cl, cl, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 28, 6, 7, 8, 9, 10, 15, 12, 14, 17, 9, 29, 30, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 12, 13, 16, 14, 39, 18, 40, 41, 42, 43, 44, 45, 19, 20, 21, 22, 23, 46, 24, 47, 25, 48, 26, 49, 27, 50, 27, 51, 28, 52, 28, 53 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -58649, 10, -4 }, { -43083, 10, -4 }, { 38475, 10, -4 }, { 60996, 10, -4 }, { -6369, 10, -4 }, { 37155, 10, -4 }, { 52172, 10, -4 }, { 28808, 10, -4 }, { 47296, 10, -4 }, { 62321, 10, -4 }, { 14709, 10, -4 }, { 4809, 10, -4 }, { 9716, 10, -4 }, { -3498, 10, -4 }, { 70655, 10, -4 }, { 4923, 10, -4 }, { -18782, 10, -4 }, { -13131, 10, -4 }, { -21562, 10, -4 }, { 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{ 15833, 10, -4 }, { 17152, 10, -4 }, { -20967, 10, -4 }, { -19621, 10, -4 }, { 21052, 10, -4 }, { 22372, 10, -4 }, { -31193, 10, -4 }, { -29846, 10, -4 }, { 24321, 10, -4 }, { -35634, 10, -4 }, { 743, 10, -4 }, { 14229, 10, -4 }, { 4167, 10, -4 }, { 16312, 10, -4 }, { 9858, 10, -4 }, { 21655, 10, -4 }, { -15712, 10, -4 }, { -3564, 10, -4 }, { -13616, 10, -4 }, { -143, 10, -4 }, { -14891, 10, -4 }, { -9247, 10, -4 }, { -21148, 10, -4 }, { -7814, 10, -4 }, { 34192, 10, -4 }, { 35261, 10, -4 }, { 35312, 10, -4 }, { 13324, 10, -4 }, { 15678, 10, -4 }, { -17612, 10, -4 }, { -15207, 10, -4 }, { 22515, 10, -4 }, { 24872, 10, -4 }, { -35609, 10, -4 }, { -33202, 10, -4 } }, z { { 11879, 10, -4 }, { 2887, 10, -4 }, { -6861, 10, -4 }, { 10698, 10, -4 }, { -4035, 10, -4 }, { 7706, 10, -4 }, { -11055, 10, -4 }, { -13704, 10, -4 }, { 1489, 10, -3 }, { -3871, 10, -4 }, { -9991, 10, -4 }, { -6729, 10, -4 }, { -9345, 10, -4 }, { -5603, 10, -4 }, { 17534, 10, -4 }, { -5915, 10, -4 }, { -255, 10, -4 }, { -3535, 10, -4 }, { 13196, 10, -4 }, { -10032, 10, -4 }, { 907, 10, -3 }, { -14168, 10, -4 }, { 16961, 10, -4 }, { -6266, 10, -4 }, { 11059, 10, -4 }, { -12178, 10, -4 }, { 723, 10, -3 }, { 435, 10, -4 }, { 1125, 10, -3 }, { 10866, 10, -4 }, { -21856, 10, -4 }, { -9071, 10, -4 }, { -24568, 10, -4 }, { -11499, 10, -4 }, { 1291, 10, -3 }, { 25693, 10, -4 }, { -706, 10, -3 }, { -6946, 10, -4 }, { -11377, 10, -4 }, { 2839, 10, -3 }, { 15219, 10, -4 }, { 14717, 10, -4 }, { 454, 10, -3 }, { -10648, 10, -4 }, { -10989, 10, -4 }, { 20868, 10, -4 }, { -2058, 10, -3 }, { 17448, 10, -4 }, { -24057, 10, -4 }, { 27516, 10, -4 }, { -13958, 10, -4 }, { 20943, 10, -4 }, { -20549, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0006F8DE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 885641, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35526, 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 { "10074138 170 18340195336800353979", "1100329 8 18410295817310867997", "11036077 4 18336540543228408426", "11545043 162 18059858385596669014", "12422481 6 18056228927551681947", "12597179 24 18201160936233016263", "12616971 3 17458344122751164276", "12633257 1 18412539878384549344", "12643181 29 18270129994499996398", "12788726 201 18122918773903805095", "13004483 165 17982178013321513135", "13052359 8 18411140229961993133", "13134695 92 17477210896075380383", "13140716 1 18411702123222246892", "13540713 4 17845112726088405622", "13540713 5 18188784975359120628", "13583140 156 17132110252229644206", 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"ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1206723, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3183, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 5, 7, 4, 3, 1, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 0.27", "11 -0.18", "12 -0.33", "13 -0.15", "14 -0.2", "15 0.27", "16 0.18", "17 -0.02", "18 0.05", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 0.18", "3 -0.81", "39 0.15", "4 -0.81", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.33", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.27", "7 0.27", "8 0.45", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 3 cation", "1 4 cation", "1 5 cation", "5 5 11 12 13 14 rings", "6 17 19 20 23 24 27 rings", "6 18 21 22 25 26 28 rings", "6 3 4 6 7 9 10 rings" } } }, count { heavy-atom 28, 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 1 } } }