PC-Compounds ::= { { id { id cid 60167864 }, 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 }, element { f, f, f, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 27, 27, 27, 10, 11, 36, 11, 14, 12, 26, 39, 14, 16, 16, 26, 31, 33, 13, 34, 35, 12, 16, 18, 19, 15, 17, 23, 25, 27, 21, 37, 22, 38, 21, 22, 24, 40, 41, 28, 42, 30, 31, 29, 43, 44, 29, 45, 46, 32, 47, 48, 33, 49, 50 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, 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 }, conformers { { x { { 951, 10, -4 }, { 16398, 10, -4 }, { 2771, 10, -4 }, { 9879, 10, -4 }, { 19004, 10, -4 }, { 29607, 10, -4 }, { 36377, 10, -4 }, { 43308, 10, -4 }, { -6881, 10, -3 }, { 883, 10, -4 }, { 18643, 10, -4 }, { 27162, 10, -4 }, { -11506, 10, -4 }, { 27726, 10, -4 }, { 27774, 10, -4 }, { 3579, 10, -3 }, { 19399, 10, -4 }, { -15021, 10, -4 }, { -19485, 10, -4 }, { -34491, 10, -4 }, { -26513, 10, -4 }, { -30978, 10, -4 }, { 36369, 10, -4 }, { -46416, 10, -4 }, { 1962, 10, -3 }, { 39348, 10, -4 }, { 10065, 10, -4 }, { 36591, 10, -4 }, { 28217, 10, -4 }, { -47228, 10, -4 }, { -57384, 10, -4 }, { -58818, 10, -4 }, { -6923, 10, -3 }, { 5824, 10, -4 }, { -2122, 10, -4 }, { 9882, 10, -4 }, { -8917, 10, -4 }, { -16867, 10, -4 }, { 25079, 10, -4 }, { -29008, 10, -4 }, { -36753, 10, -4 }, { 42962, 10, -4 }, { 13197, 10, -4 }, { 43079, 10, -4 }, { 43283, 10, -4 }, { 28392, 10, -4 }, { -38984, 10, -4 }, { -57744, 10, -4 }, { -59656, 10, -4 }, { -78479, 10, -4 } }, y { { 1093, 10, -3 }, { 14282, 10, -4 }, { 30377, 10, -4 }, { -27611, 10, -4 }, { -5847, 10, -4 }, { -36262, 10, -4 }, { -2097, 10, -4 }, { -22264, 10, -4 }, { -3954, 10, -4 }, { -23008, 10, -4 }, { -19091, 10, -4 }, { -23923, 10, -4 }, { -17148, 10, -4 }, { 1726, 10, -4 }, { 15779, 10, -4 }, { -15404, 10, -4 }, { 24715, 10, -4 }, { -3908, 10, -4 }, { -24952, 10, -4 }, { -6275, 10, -4 }, { 1528, 10, -4 }, { -19516, 10, -4 }, { 20395, 10, -4 }, { -635, 10, -4 }, { 38267, 10, -4 }, { -34763, 10, -4 }, { 20138, 10, -4 }, { 33949, 10, -4 }, { 42885, 10, -4 }, { 12928, 10, -4 }, { -8579, 10, -4 }, { 1806, 10, -3 }, { 9279, 10, -4 }, { -15915, 10, -4 }, { -31493, 10, -4 }, { -37443, 10, -4 }, { 2274, 10, -4 }, { -35281, 10, -4 }, { -4493, 10, -3 }, { 11796, 10, -4 }, { -25873, 10, -4 }, { 13567, 10, -4 }, { 45427, 10, -4 }, { -43143, 10, -4 }, { 37544, 10, -4 }, { 53437, 10, -4 }, { 19788, 10, -4 }, { -19199, 10, -4 }, { 28586, 10, -4 }, { 12779, 10, -4 } }, z { { -8293, 10, -4 }, { -23142, 10, -4 }, { -17848, 10, -4 }, { 12946, 10, -4 }, { 8723, 10, -4 }, { -9025, 10, -4 }, { -7989, 10, -4 }, { -19664, 10, -4 }, { -898, 10, -3 }, { 23114, 10, -4 }, { 6031, 10, -4 }, { -3704, 10, -4 }, { 1693, 10, -3 }, { 165, 10, -3 }, { 4851, 10, -4 }, { -1047, 10, -3 }, { -1825, 10, -4 }, { 19561, 10, -4 }, { 8563, 10, -4 }, { 5454, 10, -4 }, { 13822, 10, -4 }, { 2826, 10, -4 }, { 1482, 10, -3 }, { -496, 10, -4 }, { 1467, 10, -4 }, { -1854, 10, -3 }, { -12571, 10, -4 }, { 1811, 10, -3 }, { 11435, 10, -4 }, { -345, 10, -3 }, { -3429, 10, -4 }, { -9165, 10, -4 }, { -11711, 10, -4 }, { 29867, 10, -4 }, { 29385, 10, -4 }, { 1048, 10, -3 }, { 2609, 10, -3 }, { 642, 10, -3 }, { -6445, 10, -4 }, { 16353, 10, -4 }, { -383, 10, -3 }, { 20129, 10, -4 }, { -3585, 10, -4 }, { -24253, 10, -4 }, { 25872, 10, -4 }, { 14001, 10, -4 }, { -1722, 10, -4 }, { -1214, 10, -4 }, { -11614, 10, -4 }, { -16176, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "039616B800000001" }, { 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 { 920296, 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 { 56067, 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 { "10256941 240 17264682998674932976", "11115154 58 18056211184550905345", "11370993 70 18121496014410474649", "11421498 54 17268323434266686519", "11720765 8 18271241600143377330", "11966995 178 18262230012271083389", "12166972 35 17988925522923327527", "12633257 1 16589134103846801177", "12788726 201 17903940863536122002", "12925494 130 18114737115837519349", "13533116 47 18343586248436623461", "13726171 33 16154865433573616709", "13941206 138 11061532260635509336", "14068700 675 17773878584338440795", "14347329 18 16805896086896460071", "15210252 30 17168441380122259222", "15238133 3 16877661253506248986", "16988056 13 18412265017303819332", "17093844 170 18260265269868161432", "20587220 17 18200295702825061077", "20715895 44 18262505001039880425", "20775438 99 18268974536069325967", "21304303 282 16981784116220768030", "21344244 181 15608231846446344886", "21860390 5 18411140242472654134", "21968339 14 18060129981563173504", "21987440 362 17681004186119312188", "23559900 14 18342177773529538275", "238918 7 18263062461803791192", "3388396 114 17774730851832065216", "34797466 226 18342449353825037539", "376196 1 18122053467037495592", "4066623 53 18117837703560649686", "4366758 6 17773581910163521184", "437815 12 18199475359232667126", "4403749 210 17693926806573830176", "44317340 157 18342179977718277035", "5081480 168 18195838243371331355", "508180 173 18191311468343103145", "508706 21 17749111119188179603", "513532 50 18408316687822072042", "53794403 172 17823428261087085301", "550186 83 16298383560918236245", "6004065 56 18342737408217008954", "77296 10 18271241720745431463" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62742, 10, -2 }, { 1256, 10, -2 }, { 514, 10, -2 }, { 202, 10, -2 }, { 2487, 10, -2 }, { 173, 10, -2 }, { -7, 10, -2 }, { 201, 10, -2 }, { 512, 10, -2 }, { -799, 10, -2 }, { 6, 10, -2 }, { -106, 10, -2 }, { -4, 10, -1 }, { 382, 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 { 1412572, 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 { 3322, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 40, 158, 144, 157, 87, 82, 204, 76, 65, 50, 182, 149, 95, 156, 68, 134, 138, 128, 177, 78, 184, 119, 93, 44, 106, 113, 161, 58, 88, 154, 152, 136, 60, 108, 166, 104, 45, 173, 183, 79, 126, 84, 94, 207, 139, 80, 57, 59, 142, 89, 38, 30, 24, 203, 133, 140, 167, 23, 170, 103, 92, 31, 169, 147, 155, 201, 71, 33, 22, 189, 180, 188, 200, 72, 196, 42, 96, 205, 153, 3, 185, 174, 137, 202, 32, 143, 91, 37, 14, 85, 206, 125, 163, 90, 121, 34, 19, 21, 62, 186, 164, 176, 11, 162, 69, 25, 49, 102, 48, 67, 175, 54, 39, 112, 100, 17, 123, 181, 145, 122, 63, 18, 124, 168, 16, 56, 111, 187, 64, 105, 15, 192, 120, 171, 52, 27, 99, 135, 101, 151, 141, 172, 107, 26, 190, 198, 195, 4, 114, 51, 47, 118, 55, 193, 75, 191, 199, 36, 77, 110, 197, 132, 28, 98, 194, 53, 86, 8, 9, 131, 61, 2, 29, 146, 7, 130, 116, 148, 81, 83, 10, 117, 70, 127, 20, 73, 74, 6, 115, 129, 41, 159, 5, 179, 13, 46, 66, 43, 150, 35, 160, 97, 12, 109, 178, 165 } } } } }, 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 { "45", "1 -0.34", "10 0.51", "11 0.41", "12 -0.15", "13 -0.14", "14 0.62", "16 0.48", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.34", "21 -0.15", "22 -0.15", "23 -0.15", "25 -0.15", "26 0.04", "27 1.16", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.16", "32 -0.15", "33 0.16", "36 0.4", "37 0.15", "38 0.15", "39 0.27", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "6 0.03", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 6, 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 { "11", "1 4 donor", "1 6 donor", "1 9 acceptor", "3 4 5 11 cation", "3 5 7 14 cation", "3 6 8 26 cation", "5 6 8 12 16 26 rings", "6 13 18 19 20 21 22 rings", "6 15 17 23 25 28 29 rings", "6 5 7 11 12 14 16 rings", "6 9 24 30 31 32 33 rings" } } }, count { heavy-atom 33, 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 8 } } }