PC-Compounds ::= { { id { id cid 68483676 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 21, 11, 37, 38, 5, 17, 19, 15, 18, 39, 16, 16, 40, 41, 17, 20, 9, 10, 14, 27, 12, 28, 29, 13, 30, 31, 12, 13, 32, 33, 34, 35, 36, 15, 16, 17, 21, 22, 20, 42, 43, 23, 24, 44, 25, 45, 25, 46, 26, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -14539, 10, -4 }, { 38297, 10, -4 }, { 1296, 10, -4 }, { -413, 10, -3 }, { 13823, 10, -4 }, { 33541, 10, -4 }, { -17254, 10, -4 }, { 23925, 10, -4 }, { 26648, 10, -4 }, { 17953, 10, -4 }, { 29426, 10, -4 }, { 35476, 10, -4 }, { 26776, 10, -4 }, { 14901, 10, -4 }, { 2231, 10, -4 }, { 20661, 10, -4 }, { -4972, 10, -4 }, { -15867, 10, -4 }, { -7589, 10, -4 }, { -18928, 10, -4 }, { -20901, 10, -4 }, { -22572, 10, -4 }, { -32642, 10, -4 }, { -34311, 10, -4 }, { -39346, 10, -4 }, { -51906, 10, -4 }, { 33736, 10, -4 }, { 17782, 10, -4 }, { 31729, 10, -4 }, { 16802, 10, -4 }, { 8027, 10, -4 }, { 19902, 10, -4 }, { 36784, 10, -4 }, { 45464, 10, -4 }, { 36261, 10, -4 }, { 21893, 10, -4 }, { 33908, 10, -4 }, { 39655, 10, -4 }, { 656, 10, -4 }, { 39943, 10, -4 }, { 3722, 10, -3 }, { -5116, 10, -4 }, { -28202, 10, -4 }, { -18885, 10, -4 }, { -36453, 10, -4 }, { -39391, 10, -4 }, { -49579, 10, -4 }, { -57351, 10, -4 }, { -58652, 10, -4 } }, y { { -24622, 10, -4 }, { -42108, 10, -4 }, { 337, 10, -2 }, { -1405, 10, -4 }, { 34871, 10, -4 }, { 24349, 10, -4 }, { 24836, 10, -4 }, { -1594, 10, -4 }, { -7888, 10, -4 }, { -11878, 10, -4 }, { -30571, 10, -4 }, { -20316, 10, -4 }, { -24314, 10, -4 }, { 10295, 10, -4 }, { 9942, 10, -4 }, { 23688, 10, -4 }, { 22237, 10, -4 }, { -7128, 10, -4 }, { 44026, 10, -4 }, { 38313, 10, -4 }, { -18799, 10, -4 }, { -1156, 10, -4 }, { -24496, 10, -4 }, { -6855, 10, -4 }, { -18525, 10, -4 }, { -24604, 10, -4 }, { 794, 10, -4 }, { -11012, 10, -4 }, { -578, 10, -4 }, { -7411, 10, -4 }, { -1526, 10, -3 }, { -34108, 10, -4 }, { -24777, 10, -4 }, { -17323, 10, -4 }, { -21559, 10, -4 }, { -31589, 10, -4 }, { -4908, 10, -3 }, { -46551, 10, -4 }, { -7052, 10, -4 }, { 16615, 10, -4 }, { 33343, 10, -4 }, { 54196, 10, -4 }, { 43214, 10, -4 }, { 7672, 10, -4 }, { -33597, 10, -4 }, { -2172, 10, -4 }, { -31694, 10, -4 }, { -29893, 10, -4 }, { -16932, 10, -4 } }, z { { 19128, 10, -4 }, { -863, 10, -4 }, { -147, 10, -4 }, { 8034, 10, -4 }, { -5001, 10, -4 }, { -10477, 10, -4 }, { 8291, 10, -4 }, { -2315, 10, -4 }, { 11412, 10, -4 }, { -11998, 10, -4 }, { 59, 10, -3 }, { 10246, 10, -4 }, { -13143, 10, -4 }, { -1076, 10, -4 }, { 3682, 10, -4 }, { -5573, 10, -4 }, { 4192, 10, -4 }, { 312, 10, -3 }, { 1329, 10, -4 }, { 6543, 10, -4 }, { 8866, 10, -4 }, { -7555, 10, -4 }, { 3938, 10, -4 }, { -12485, 10, -4 }, { -6738, 10, -4 }, { -12, 10, -1 }, { -636, 10, -3 }, { 16853, 10, -4 }, { 17837, 10, -4 }, { -21957, 10, -4 }, { -8943, 10, -4 }, { 4743, 10, -4 }, { 20184, 10, -4 }, { 6801, 10, -4 }, { -17944, 10, -4 }, { -19747, 10, -4 }, { -6862, 10, -4 }, { 8208, 10, -4 }, { 14876, 10, -4 }, { -1153, 10, -3 }, { -13421, 10, -4 }, { -138, 10, -3 }, { 912, 10, -3 }, { -12671, 10, -4 }, { 8492, 10, -4 }, { -20875, 10, -4 }, { -20007, 10, -4 }, { -4104, 10, -4 }, { -15952, 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 "0414FA5C00000001" }, { 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 { 749205, 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 { 55962, 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 { "10165383 225 15959798112706209161", "1100329 8 18265892463337395361", "11578080 2 17418085503535159577", "116883 192 18341331085236017597", "12156800 1 15683569450978468655", "12363563 72 18411700963095916759", "12422481 6 17699871531189830123", "12553582 1 18337688467611688794", "12730499 353 17759239983580808507", "12788726 201 18266469715009198809", "13004483 165 18268128899536221522", "13083527 12 18338502119533252224", "13140716 1 18412543180749994641", "1361 2 17041748263622693263", "13757389 114 17691422814943538172", "138480 1 14664986032113478015", "13911987 19 17902528308578813524", "140371 6 18408595981234783024", "14866123 147 17763457314694700675", "16728300 4 17611138941157912712", "17818456 19 17631474310134713819", "19591789 44 17257094199273602002", "20028762 73 17839463281106026525", "20600515 1 17467017026604062480", "20642791 13 18267569244011945138", "21421861 104 18337689571280861145", "21452121 199 18338503218564910138", "21478907 32 18340201882879203795", "22033318 11 17984458259394548171", "2255824 54 17838050769050573421", "23184049 29 18338518538845104032", "23419403 2 17688255310669430832", "23558518 356 18337955563085241680", "23559900 14 18191012607127865819", "23728640 28 17761501287418570314", "238 59 17619894493730332671", "283562 15 18197795477618311080", "3060560 45 17836646692359363172", "3298306 158 17903072579218057214", "463206 1 18195240250685387774", "495365 180 17549531256032999329", "5265222 85 17185893688210803870", "59025328 239 17484194787296555455", "6669772 16 16687096904615613375", "70251023 43 18129681775600570318", "7164475 11 18339638949541136301", "81228 2 18339075965291442929" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49791, 10, -2 }, { 709, 10, -2 }, { 607, 10, -2 }, { 125, 10, -2 }, { 387, 10, -2 }, { 419, 10, -2 }, { -5, 10, -2 }, { -837, 10, -2 }, { 178, 10, -2 }, { -149, 10, -2 }, { -22, 10, -2 }, { 1, 10, -1 }, { -59, 10, -2 }, { -106, 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 { 1087165, 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 { 272, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 11, 15, 19, 16, 12, 4, 10, 20, 3, 5, 2, 6, 7, 18, 8, 13, 17, 14 } } } } }, 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 { "32", "1 -0.19", "11 0.27", "14 -0.12", "15 0.15", "16 0.49", "17 0.14", "18 0.1", "19 -0.3", "2 -0.99", "20 0.08", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.14", "3 0.51", "37 0.36", "38 0.36", "39 0.4", "4 -0.6", "40 0.4", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.65", "6 -0.85", "7 -0.57", "8 0.14" } }, { 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 { 42, 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 { "11", "1 2 cation", "1 2 donor", "1 4 cation", "1 4 donor", "1 6 donor", "3 3 7 17 cation", "3 5 6 16 cation", "5 3 7 17 19 20 rings", "6 18 21 22 23 24 25 rings", "6 3 5 14 15 16 17 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 5 } } }