PC-Compounds ::= { { id { id cid 70034383 }, 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, 73, 74, 75, 76, 77, 78, 79 }, element { cl, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 30, 13, 15, 16, 31, 39, 25, 33, 40, 37, 76, 37, 12, 14, 16, 25, 26, 63, 12, 18, 19, 20, 41, 42, 16, 21, 43, 17, 23, 17, 22, 44, 24, 45, 46, 47, 48, 49, 50, 51, 52, 53, 25, 54, 55, 31, 32, 29, 56, 30, 57, 27, 37, 58, 28, 59, 60, 34, 35, 61, 30, 62, 33, 36, 64, 38, 65, 66, 67, 68, 69, 70, 38, 71, 72, 73, 74, 75, 77, 78, 79 }, order { single, single, single, double, single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 2, top 16, bottom 21, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 22, bottom 17, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 10, top 37, bottom 27, below 58, parity counterclockwise, 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, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 15655, 10, -4 }, { 188, 10, -4 }, { 16862, 10, -4 }, { -9075, 10, -4 }, { -30147, 10, -4 }, { -2927, 10, -4 }, { -45301, 10, -4 }, { -63181, 10, -4 }, { 24033, 10, -4 }, { -28888, 10, -4 }, { 46501, 10, -4 }, { 37784, 10, -4 }, { -54, 10, -4 }, { 21593, 10, -4 }, { 1351, 10, -4 }, { 14257, 10, -4 }, { 11039, 10, -4 }, { 47118, 10, -4 }, { 60762, 10, -4 }, { 40157, 10, -4 }, { -9949, 10, -4 }, { 458, 10, -3 }, { 30314, 10, -4 }, { 9387, 10, -4 }, { -24024, 10, -4 }, { -42053, 10, -4 }, { -41236, 10, -4 }, { -31935, 10, -4 }, { 28561, 10, -4 }, { 18009, 10, -4 }, { -803, 10, -4 }, { 13037, 10, -4 }, { 2269, 10, -4 }, { -36533, 10, -4 }, { -31304, 10, -4 }, { 16109, 10, -4 }, { -51322, 10, -4 }, { 10724, 10, -4 }, { -22279, 10, -4 }, { 723, 10, -4 }, { 37351, 10, -4 }, { 42885, 10, -4 }, { -2746, 10, -4 }, { -871, 10, -3 }, { 51039, 10, -4 }, { 5388, 10, -3 }, { 3744, 10, -3 }, { 66949, 10, -4 }, { 65662, 10, -4 }, { 60664, 10, -4 }, { 39695, 10, -4 }, { 46148, 10, -4 }, { 30086, 10, -4 }, { -7181, 10, -4 }, { -10293, 10, -4 }, { 38518, 10, -4 }, { 993, 10, -4 }, { -46896, 10, -4 }, { -51369, 10, -4 }, { -37905, 10, -4 }, { -21753, 10, -4 }, { 35463, 10, -4 }, { -23253, 10, -4 }, { 17304, 10, -4 }, { -35772, 10, -4 }, { -30318, 10, -4 }, { -46918, 10, -4 }, { -24691, 10, -4 }, { -27404, 10, -4 }, { -41222, 10, -4 }, { 22686, 10, -4 }, { 13547, 10, -4 }, { -28845, 10, -4 }, { -22595, 10, -4 }, { -26083, 10, -4 }, { -51557, 10, -4 }, { -4297, 10, -4 }, { 11487, 10, -4 }, { -2883, 10, -4 } }, y { { 18008, 10, -4 }, { -7697, 10, -4 }, { -33709, 10, -4 }, { 27722, 10, -4 }, { -38353, 10, -4 }, { 51041, 10, -4 }, { -4029, 10, -4 }, { -4135, 10, -4 }, { -1939, 10, -3 }, { -15412, 10, -4 }, { -1529, 10, -3 }, { -24187, 10, -4 }, { -20937, 10, -4 }, { -985, 10, -3 }, { 2261, 10, -4 }, { -25214, 10, -4 }, { -453, 10, -4 }, { -864, 10, -4 }, { -20939, 10, -4 }, { -1509, 10, -3 }, { -28924, 10, -4 }, { 15209, 10, -4 }, { -9924, 10, -4 }, { 7987, 10, -4 }, { -28401, 10, -4 }, { -12018, 10, -4 }, { -2985, 10, -4 }, { -7424, 10, -4 }, { -1415, 10, -4 }, { 7516, 10, -4 }, { 2734, 10, -3 }, { 14865, 10, -4 }, { 39127, 10, -4 }, { -21087, 10, -4 }, { 2491, 10, -4 }, { 26653, 10, -4 }, { -6553, 10, -4 }, { 38785, 10, -4 }, { 32664, 10, -4 }, { 62609, 10, -4 }, { -34169, 10, -4 }, { -26314, 10, -4 }, { -21622, 10, -4 }, { 3102, 10, -4 }, { -537, 10, -4 }, { 5177, 10, -4 }, { 4183, 10, -4 }, { -14872, 10, -4 }, { -21143, 10, -4 }, { -31179, 10, -4 }, { -25166, 10, -4 }, { -8971, 10, -4 }, { -10941, 10, -4 }, { -39536, 10, -4 }, { -25378, 10, -4 }, { -16896, 10, -4 }, { 14799, 10, -4 }, { -21399, 10, -4 }, { -1451, 10, -4 }, { 6933, 10, -4 }, { -8619, 10, -4 }, { -2036, 10, -4 }, { -7912, 10, -4 }, { 5599, 10, -4 }, { -28906, 10, -4 }, { -24253, 10, -4 }, { -20702, 10, -4 }, { -116, 10, -3 }, { 12134, 10, -4 }, { 4157, 10, -4 }, { 26372, 10, -4 }, { 47525, 10, -4 }, { 28205, 10, -4 }, { 43499, 10, -4 }, { 29984, 10, -4 }, { -289, 10, -4 }, { 71167, 10, -4 }, { 64555, 10, -4 }, { 62023, 10, -4 } }, z { { -46836, 10, -4 }, { 1032, 10, -3 }, { 16138, 10, -4 }, { -762, 10, -3 }, { 4276, 10, -4 }, { 5934, 10, -4 }, { 25502, 10, -4 }, { 11662, 10, -4 }, { -653, 10, -4 }, { 7782, 10, -4 }, { 1023, 10, -3 }, { 109, 10, -3 }, { 5312, 10, -4 }, { -1121, 10, -3 }, { 241, 10, -4 }, { 7552, 10, -4 }, { -11246, 10, -4 }, { 4926, 10, -4 }, { 11339, 10, -4 }, { 2426, 10, -3 }, { 1367, 10, -3 }, { 7509, 10, -4 }, { -22366, 10, -4 }, { -22525, 10, -4 }, { 8057, 10, -4 }, { 289, 10, -3 }, { -9508, 10, -4 }, { -21026, 10, -4 }, { -33296, 10, -4 }, { -33422, 10, -4 }, { 3217, 10, -4 }, { 18597, 10, -4 }, { 10012, 10, -4 }, { -26248, 10, -4 }, { -32622, 10, -4 }, { 25392, 10, -4 }, { 13633, 10, -4 }, { 211, 10, -2 }, { -5501, 10, -4 }, { 13439, 10, -4 }, { 5676, 10, -4 }, { -8297, 10, -4 }, { -5296, 10, -4 }, { -4002, 10, -4 }, { -5289, 10, -4 }, { 11101, 10, -4 }, { 5196, 10, -4 }, { 18046, 10, -4 }, { 1541, 10, -4 }, { 15234, 10, -4 }, { 28543, 10, -4 }, { 31111, 10, -4 }, { 24319, 10, -4 }, { 13896, 10, -4 }, { 24047, 10, -4 }, { -23528, 10, -4 }, { -2313, 10, -3 }, { -1, 10, -2 }, { -13462, 10, -4 }, { -6189, 10, -4 }, { -17219, 10, -4 }, { -4167, 10, -3 }, { 11674, 10, -4 }, { 22196, 10, -4 }, { -18685, 10, -4 }, { -34699, 10, -4 }, { -29715, 10, -4 }, { -40552, 10, -4 }, { -29268, 10, -4 }, { -36955, 10, -4 }, { 34033, 10, -4 }, { 26865, 10, -4 }, { -13002, 10, -4 }, { -6928, 10, -4 }, { 4416, 10, -4 }, { 32067, 10, -4 }, { 8805, 10, -4 }, { 12878, 10, -4 }, { 23766, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042CA3CF00000002" }, { 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 { 1470479, 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 { 71125, 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 { "12160290 23 17769960994454809800", "12293681 160 17543401371133694580", "12788726 201 18192740893303774230", "133893 2 17843393240152026437", "14040222 75 17839754668830352433", "14068700 675 18334585624982820246", "15219462 58 17981302518798552026", "20600515 1 18059585701674605082", "20764821 26 18190743239848396935", "22223350 30 18043253650777333923", "27425 322 17193468249452155968", "3493558 16 18186515532152216204", "3552219 110 18113902633539783130", "57527293 21 17203035288903205062" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 774, 10, 0 }, { 905, 10, -2 }, { 6, 10, 0 }, { 386, 10, -2 }, { 359, 10, -2 }, { 963, 10, -2 }, { 488, 10, -2 }, { -863, 10, -2 }, { -277, 10, -2 }, { 26, 10, -2 }, { -413, 10, -2 }, { -92, 10, -2 }, { 114, 10, -2 }, { -37, 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 { 161342, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4403, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 56, 40, 17, 55, 53, 65, 59, 36, 50, 51, 6, 63, 34, 70, 21, 19, 69, 31, 32, 22, 54, 44, 62, 60, 29, 42, 66, 10, 49, 64, 7, 46, 41, 57, 38, 39, 14, 13, 61, 48, 47, 37, 23, 11, 68, 67, 35, 24, 27, 26, 20, 16, 28, 43, 12, 58, 33, 5, 18, 30, 52, 45, 8, 3, 9, 15, 25, 4, 1 } } } } }, 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 { "40", "1 -0.18", "10 -0.73", "12 0.3", "13 0.34", "14 0.12", "15 0.57", "16 0.57", "17 -0.14", "2 -0.56", "21 0.06", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.57", "26 0.36", "29 -0.15", "3 -0.57", "30 0.18", "31 0.08", "32 -0.15", "33 0.08", "36 -0.15", "37 0.66", "38 -0.15", "39 0.28", "4 -0.36", "40 0.28", "5 -0.57", "56 0.15", "57 0.15", "6 -0.36", "62 0.15", "63 0.37", "64 0.15", "7 -0.65", "71 0.15", "72 0.15", "76 0.5", "8 -0.57", "9 -0.48" } }, { 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 { 128, 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 { "14", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 28 34 35 hydrophobe", "3 7 8 37 anion", "4 11 18 19 20 hydrophobe", "6 14 17 23 24 29 30 rings", "6 22 31 32 33 36 38 rings", "7 2 9 13 14 15 16 17 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }