PC-Compounds ::= { { id { id cid 46874661 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 14, 15, 16, 17, 20, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 40, 40, 41, 41, 42, 42, 43, 43 }, aid2 { 10, 12, 16, 18, 11, 13, 17, 19, 12, 13, 22, 23, 32, 34, 33, 35, 28, 58, 29, 59, 30, 60, 31, 61, 36, 37, 38, 39, 68, 69, 44, 45, 70, 34, 38, 40, 35, 39, 41, 38, 44, 64, 39, 45, 65, 30, 32, 46, 31, 33, 47, 34, 48, 35, 49, 36, 50, 37, 51, 52, 53, 54, 55, 56, 57, 42, 62, 43, 63, 44, 66, 45, 67 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 28, above 6, top 32, bottom 30, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 7, top 31, bottom 33, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 8, top 28, bottom 34, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 9, top 35, bottom 29, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 4, top 36, bottom 28, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 5, top 29, bottom 37, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 4, top 24, bottom 30, below 52, parity any, type tetrahedral }, tetrahedral { center 35, above 5, top 25, bottom 31, below 53, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 50174, 10, -4 }, { 20435, 10, -4 }, { 47743, 10, -4 }, { 5024, 10, -4 }, { -4405, 10, -4 }, { 19619, 10, -4 }, { 6128, 10, -4 }, { -1872, 10, -4 }, { -15769, 10, -4 }, { 3458, 10, -3 }, { 15241, 10, -4 }, { 54225, 10, -4 }, { 33352, 10, -4 }, { -34255, 10, -4 }, { -42436, 10, -4 }, { 49711, 10, -4 }, { 9285, 10, -4 }, { 59024, 10, -4 }, { 22688, 10, -4 }, { -46082, 10, -4 }, { -55388, 10, -4 }, { 5631, 10, -3 }, { 47395, 10, -4 }, { -17215, 10, -4 }, { -25805, 10, -4 }, { -40125, 10, -4 }, { -48866, 10, -4 }, { 11499, 10, -4 }, { 5169, 10, -4 }, { -2532, 10, -4 }, { -9223, 10, -4 }, { 1652, 10, -3 }, { 8107, 10, -4 }, { -6763, 10, -4 }, { -1508, 10, -3 }, { 27367, 10, -4 }, { 12893, 10, -4 }, { -30731, 10, -4 }, { -39206, 10, -4 }, { -14116, 10, -4 }, { -23027, 10, -4 }, { -2318, 10, -3 }, { -32342, 10, -4 }, { -37495, 10, -4 }, { -46577, 10, -4 }, { 11098, 10, -4 }, { 11923, 10, -4 }, { -9097, 10, -4 }, { -9679, 10, -4 }, { 20274, 10, -4 }, { 15207, 10, -4 }, { -9766, 10, -4 }, { -18575, 10, -4 }, { 23146, 10, -4 }, { 34286, 10, -4 }, { 22248, 10, -4 }, { 5628, 10, -4 }, { 15204, 10, -4 }, { 15439, 10, -4 }, { 4004, 10, -4 }, { -1081, 10, -3 }, { -3637, 10, -4 }, { -12684, 10, -4 }, { -4988, 10, -3 }, { -58559, 10, -4 }, { -20368, 10, -4 }, { -29791, 10, -4 }, { 58149, 10, -4 }, { 614, 10, -4 }, { 549, 10, -2 } }, y { { 7866, 10, -4 }, { -18312, 10, -4 }, { -14669, 10, -4 }, { 18313, 10, -4 }, { -31967, 10, -4 }, { 49288, 10, -4 }, { -26973, 10, -4 }, { 46839, 10, -4 }, { -10747, 10, -4 }, { 11303, 10, -4 }, { -25326, 10, -4 }, { -125, 10, -3 }, { -9834, 10, -4 }, { 23971, 10, -4 }, { -26511, 10, -4 }, { -2816, 10, -4 }, { -6896, 10, -4 }, { 19748, 10, -4 }, { -27644, 10, -4 }, { 18871, 10, -4 }, { -12899, 10, -4 }, { -17063, 10, -4 }, { -26373, 10, -4 }, { 23692, 10, -4 }, { -22662, 10, -4 }, { 21431, 10, -4 }, { -19732, 10, -4 }, { 3778, 10, -3 }, { -18, 10, -1 }, { 39859, 10, -4 }, { -13806, 10, -4 }, { 26529, 10, -4 }, { -25871, 10, -4 }, { 25398, 10, -4 }, { -26015, 10, -4 }, { 18098, 10, -4 }, { -17141, 10, -4 }, { 231, 10, -2 }, { -23225, 10, -4 }, { 22611, 10, -4 }, { -18859, 10, -4 }, { 21018, 10, -4 }, { -15563, 10, -4 }, { 2032, 10, -3 }, { -15881, 10, -4 }, { 345, 10, -2 }, { -9615, 10, -4 }, { 45462, 10, -4 }, { -4991, 10, -4 }, { 30398, 10, -4 }, { -3405, 10, -3 }, { 20951, 10, -4 }, { -33398, 10, -4 }, { 1064, 10, -3 }, { 24479, 10, -4 }, { -12279, 10, -4 }, { -9398, 10, -4 }, { 56368, 10, -4 }, { -29682, 10, -4 }, { 42139, 10, -4 }, { -3545, 10, -4 }, { 23145, 10, -4 }, { -18571, 10, -4 }, { 2098, 10, -3 }, { -20061, 10, -4 }, { 20218, 10, -4 }, { -1266, 10, -3 }, { -5817, 10, -4 }, { -9505, 10, -4 }, { -25317, 10, -4 } }, z { { -5244, 10, -4 }, { 23912, 10, -4 }, { 1369, 10, -3 }, { -3477, 10, -4 }, { -8698, 10, -4 }, { -14354, 10, -4 }, { -36322, 10, -4 }, { 2482, 10, -4 }, { -35279, 10, -4 }, { -2645, 10, -4 }, { 10283, 10, -4 }, { 7458, 10, -4 }, { 19184, 10, -4 }, { -14106, 10, -4 }, { -23284, 10, -4 }, { -17388, 10, -4 }, { 26557, 10, -4 }, { -7647, 10, -4 }, { 35447, 10, -4 }, { 30148, 10, -4 }, { 18803, 10, -4 }, { 27192, 10, -4 }, { 4308, 10, -4 }, { 1882, 10, -4 }, { -7329, 10, -4 }, { 7938, 10, -4 }, { -2318, 10, -4 }, { -15258, 10, -4 }, { -25264, 10, -4 }, { -9935, 10, -4 }, { -23137, 10, -4 }, { -63, 10, -2 }, { -12565, 10, -4 }, { -7763, 10, -4 }, { -16256, 10, -4 }, { -12767, 10, -4 }, { -1042, 10, -4 }, { -2325, 10, -4 }, { -11849, 10, -4 }, { 15408, 10, -4 }, { 5755, 10, -4 }, { 25075, 10, -4 }, { 14726, 10, -4 }, { 21503, 10, -4 }, { 108, 10, -2 }, { -25722, 10, -4 }, { -27144, 10, -4 }, { -16639, 10, -4 }, { -1664, 10, -3 }, { 3257, 10, -4 }, { -14233, 10, -4 }, { -17333, 10, -4 }, { -23574, 10, -4 }, { -19564, 10, -4 }, { -18365, 10, -4 }, { -3914, 10, -4 }, { 1507, 10, -4 }, { -19347, 10, -4 }, { -37066, 10, -4 }, { 8602, 10, -4 }, { -39531, 10, -4 }, { 18146, 10, -4 }, { 8838, 10, -4 }, { 5127, 10, -4 }, { -5355, 10, -4 }, { 35503, 10, -4 }, { 24843, 10, -4 }, { -21387, 10, -4 }, { 30329, 10, -4 }, { 32301, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB402500000001" }, { 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 { 514855, 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 { 132048, 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 { "12156800 1 17632589265858178601", "12422481 6 18201166442402162362", "12788726 201 17627250170448566341", "15001296 14 18197498647626088779", "15264996 74 17982134925644772918", "15274700 242 18187635969187627480", "15403338 16 18113613521436350259", "20764821 26 18269295498800392989", "24941158 1 15576148535044290414", "35225 105 17555127477828202660", "513202 73 18267294336363035570", "581034 39 17775298165788425027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 80032, 10, -2 }, { 1058, 10, -2 }, { 589, 10, -2 }, { 343, 10, -2 }, { 555, 10, -2 }, { 505, 10, -2 }, { 39, 10, -2 }, { -295, 10, -2 }, { 464, 10, -2 }, { -79, 10, -2 }, { -171, 10, -2 }, { -35, 10, -2 }, { -211, 10, -2 }, { -418, 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 { 1646884, 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 { 4609, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 2, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 153, 172, 131, 109, 13, 145, 116, 49, 66, 93, 174, 150, 2, 159, 160, 78, 173, 151, 29, 102, 97, 130, 138, 115, 23, 92, 166, 147, 65, 5, 99, 100, 32, 132, 86, 106, 141, 63, 169, 152, 126, 74, 120, 140, 41, 171, 15, 168, 22, 6, 158, 122, 128, 136, 103, 146, 12, 90, 176, 27, 98, 53, 69, 88, 7, 129, 101, 161, 73, 110, 36, 33, 175, 3, 170, 19, 51, 71, 8, 143, 95, 134, 157, 91, 156, 16, 142, 52, 9, 111, 26, 105, 79, 89, 14, 94, 59, 87, 47, 118, 68, 46, 107, 10, 164, 139, 61, 83, 39, 144, 163, 56, 178, 28, 42, 84, 4, 117, 35, 57, 85, 112, 154, 30, 17, 127, 67, 177, 167, 34, 119, 135, 11, 81, 25, 108, 24, 96, 21, 104, 72, 162, 165, 18, 58, 125, 70, 114, 64, 62, 121, 123, 80, 77, 48, 60, 155, 133, 43, 38, 82, 31, 113, 75, 50, 148, 137, 40, 124, 45, 55, 76, 20, 37, 149, 54, 44 } } } } }, 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 { "58", "1 1.51", "10 -0.55", "11 -0.55", "12 -0.54", "13 -0.54", "14 -0.57", "15 -0.57", "16 -0.77", "17 -0.77", "18 -0.7", "19 -0.7", "2 1.51", "20 -0.57", "21 -0.57", "22 -0.77", "23 -0.7", "24 -0.47", "25 -0.47", "26 -0.49", "27 -0.49", "28 0.28", "29 0.28", "3 1.51", "30 0.28", "31 0.28", "32 0.28", "33 0.28", "34 0.58", "35 0.58", "36 0.28", "37 0.28", "38 0.69", "39 0.69", "4 -0.56", "40 -0.04", "41 -0.04", "42 -0.14", "43 -0.14", "44 0.62", "45 0.62", "5 -0.56", "58 0.4", "59 0.4", "6 -0.68", "60 0.4", "61 0.4", "62 0.15", "63 0.15", "64 0.37", "65 0.37", "66 0.15", "67 0.15", "68 0.5", "69 0.5", "7 -0.68", "70 0.5", "8 -0.68", "9 -0.68" } }, { 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 { 14, 10, 0 } }, { 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 { "26", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 18 acceptor", "1 19 acceptor", "1 20 acceptor", "1 21 acceptor", "1 22 acceptor", "1 23 acceptor", "1 26 donor", "1 27 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "5 4 28 30 32 34 rings", "5 5 29 31 33 35 rings", "6 24 26 38 40 42 44 rings", "6 25 27 39 41 43 45 rings" } } }, count { heavy-atom 45, atom-chiral 8, atom-chiral-def 6, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }