PC-Compounds ::= { { id { id cid 51051585 }, 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 }, element { s, 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, 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, 2, 3, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 4, 5, 6, 16, 17, 18, 13, 9, 12, 13, 14, 15, 19, 25, 10, 13, 27, 11, 28, 29, 12, 30, 31, 32, 33, 17, 34, 35, 18, 36, 37, 19, 20, 38, 39, 40, 41, 21, 22, 42, 23, 24, 23, 43, 44, 26, 45, 26, 46, 47 }, order { double, double, single, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 27, 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 }, conformers { { x { { 6476, 10, -4 }, { -54947, 10, -4 }, { -13235, 10, -4 }, { 316, 10, -4 }, { 7487, 10, -4 }, { -667, 10, -4 }, { -33174, 10, -4 }, { 14803, 10, -4 }, { -15477, 10, -4 }, { -18126, 10, -4 }, { -5554, 10, -4 }, { 5422, 10, -4 }, { -20437, 10, -4 }, { -42479, 10, -4 }, { -38783, 10, -4 }, { 22795, 10, -4 }, { -48846, 10, -4 }, { -45248, 10, -4 }, { 2507, 10, -3 }, { 33209, 10, -4 }, { 38305, 10, -4 }, { 46218, 10, -4 }, { 48781, 10, -4 }, { 40601, 10, -4 }, { 17446, 10, -4 }, { 30042, 10, -4 }, { -19096, 10, -4 }, { -19205, 10, -4 }, { -27139, 10, -4 }, { -5905, 10, -4 }, { -4166, 10, -4 }, { 7981, 10, -4 }, { 14332, 10, -4 }, { -50233, 10, -4 }, { -38082, 10, -4 }, { -31119, 10, -4 }, { -46308, 10, -4 }, { -41446, 10, -4 }, { -56646, 10, -4 }, { -5038, 10, -3 }, { -3778, 10, -3 }, { 31488, 10, -4 }, { 54341, 10, -4 }, { 59003, 10, -4 }, { 50637, 10, -4 }, { 8803, 10, -4 }, { 31637, 10, -4 } }, y { { 11441, 10, -4 }, { -13597, 10, -4 }, { -6521, 10, -4 }, { 495, 10, -4 }, { 24613, 10, -4 }, { 12777, 10, -4 }, { -2848, 10, -4 }, { -14926, 10, -4 }, { 1415, 10, -3 }, { 24859, 10, -4 }, { 24823, 10, -4 }, { 22428, 10, -4 }, { 708, 10, -4 }, { 5951, 10, -4 }, { -15872, 10, -4 }, { 6339, 10, -4 }, { -1483, 10, -4 }, { -22393, 10, -4 }, { -6375, 10, -4 }, { 15463, 10, -4 }, { -9885, 10, -4 }, { 1194, 10, -3 }, { -708, 10, -4 }, { -22683, 10, -4 }, { -27181, 10, -4 }, { -31515, 10, -4 }, { 1723, 10, -3 }, { 34627, 10, -4 }, { 2304, 10, -3 }, { 16592, 10, -4 }, { 34163, 10, -4 }, { 318, 10, -2 }, { 1823, 10, -3 }, { 8609, 10, -4 }, { 15278, 10, -4 }, { -22435, 10, -4 }, { -13989, 10, -4 }, { -383, 10, -3 }, { 4684, 10, -4 }, { -31595, 10, -4 }, { -24998, 10, -4 }, { 25403, 10, -4 }, { 19003, 10, -4 }, { -3365, 10, -4 }, { -25837, 10, -4 }, { -33644, 10, -4 }, { -41446, 10, -4 } }, z { { 12141, 10, -4 }, { 10547, 10, -4 }, { -15065, 10, -4 }, { 19407, 10, -4 }, { 18146, 10, -4 }, { -3236, 10, -4 }, { -375, 10, -3 }, { 801, 10, -4 }, { -3968, 10, -4 }, { -14492, 10, -4 }, { -23026, 10, -4 }, { -12797, 10, -4 }, { -8134, 10, -4 }, { 3402, 10, -4 }, { -7341, 10, -4 }, { 766, 10, -3 }, { 15078, 10, -4 }, { 4798, 10, -4 }, { 2464, 10, -4 }, { 952, 10, -3 }, { -929, 10, -4 }, { 6155, 10, -4 }, { 937, 10, -4 }, { -6158, 10, -4 }, { -4277, 10, -4 }, { -7883, 10, -4 }, { 5843, 10, -4 }, { -9619, 10, -4 }, { -20427, 10, -4 }, { -30261, 10, -4 }, { -28541, 10, -4 }, { -7743, 10, -4 }, { -17534, 10, -4 }, { -3891, 10, -4 }, { 6861, 10, -4 }, { -11573, 10, -4 }, { -15089, 10, -4 }, { 22822, 10, -4 }, { 1965, 10, -3 }, { 1841, 10, -4 }, { 12392, 10, -4 }, { 13536, 10, -4 }, { 7573, 10, -4 }, { -1667, 10, -4 }, { -8918, 10, -4 }, { -5403, 10, -4 }, { -11915, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "030AFC4100000001" }, { 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 { 60798, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45727, 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 { "10064457 181 17914047861352720498", "11135609 12 18198056972575602426", "11370993 144 18200596878594516793", "11552529 35 17559665325725615607", "12107183 9 17699866016167278011", "12467345 10 17918001576649422595", "12596602 18 16486974063178472571", "12623949 98 18201452367055117887", "12633257 1 16630248099574084993", "12778500 126 17916883360792299171", "12892183 10 18130790092217030609", "13103583 49 17561093496803535587", "13149001 5 16371871697098949001", "13402501 40 18409167731339401514", "13464513 79 18188205515202779178", "13533116 47 18130219476190324783", "13544653 18 18341610408471036261", "13583140 156 17775275097756500849", "13911882 115 18409735075239220562", "14251764 30 18113908147592502123", "14790565 3 18054507186547288376", "15064986 96 17059789810124548783", "17349148 13 15574996122430974864", "17357779 13 18333724728314492135", "17492 54 17604727701751483708", "1813 80 17894918438247133853", "192875 21 11530474519722209302", "20600515 1 17022911185042868095", "20739085 24 18116996795892572853", "20775530 9 18266459810862678366", "212916 134 12823292382041673421", "221490 88 18268426833428698534", "23557571 272 18040994003641407084", "23559900 14 18124018045730427806", "23598288 3 16701171959300253064", "238 59 17622672714948247852", "3737641 26 18342462512760833198", "5104073 3 18268421352881163146", "6287921 2 18338233898256411508", "7399639 24 18337094749019168784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5005, 10, -1 }, { 1015, 10, -2 }, { 33, 10, -1 }, { 165, 10, -2 }, { 534, 10, -2 }, { 73, 10, -2 }, { -5, 10, -2 }, { 56, 10, -1 }, { 258, 10, -2 }, { -93, 10, -2 }, { -118, 10, -2 }, { 68, 10, -2 }, { -97, 10, -2 }, { 183, 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 { 1070309, 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 { 2781, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 21, 58, 42, 47, 32, 43, 12, 59, 45, 48, 3, 57, 11, 37, 10, 22, 7, 29, 60, 9, 4, 13, 34, 14, 55, 20, 27, 24, 36, 25, 51, 5, 50, 41, 54, 31, 40, 44, 46, 35, 6, 15, 33, 2, 18, 8, 23, 26, 56, 16, 38, 49, 53, 17, 28, 39, 19, 52 } } } } }, 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 { "29", "1 1.45", "12 0.36", "13 0.57", "14 0.3", "15 0.3", "16 -0.01", "17 0.28", "18 0.28", "19 0.31", "2 -0.56", "20 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "3 -0.57", "4 -0.65", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.65", "6 -0.85", "7 -0.66", "8 -0.62", "9 0.42" } }, { 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 { 62, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 acceptor", "5 6 9 10 11 12 rings", "6 16 19 20 21 22 23 rings", "6 2 7 14 15 17 18 rings", "6 8 19 21 24 25 26 rings" } } }, count { heavy-atom 26, 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 } } }