PC-Compounds ::= { { id { id cid 70172081 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, n, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 13, 16, 17, 20, 16, 22, 15, 42, 18, 43, 19, 44, 20, 45, 21, 46, 23, 47, 24, 48, 25, 14, 25, 37, 14, 15, 27, 20, 28, 17, 29, 18, 30, 23, 31, 19, 32, 21, 33, 34, 22, 35, 24, 36, 38, 39, 40, 41, 26, 49, 50, 51 }, order { single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 15, bottom 14, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 13, bottom 20, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 17, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 18, bottom 3, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 23, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 16, bottom 19, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 21, bottom 18, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 14, bottom 7, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 8, top 22, bottom 19, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 21, bottom 24, below 36, 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, 48, 49, 50, 51 }, conformers { { x { { -2273, 10, -4 }, { 37265, 10, -4 }, { -20866, 10, -4 }, { 12106, 10, -4 }, { -16257, 10, -4 }, { -44996, 10, -4 }, { 25512, 10, -4 }, { -46354, 10, -4 }, { 5339, 10, -3 }, { -31073, 10, -4 }, { 16263, 10, -4 }, { 18656, 10, -4 }, { 8928, 10, -4 }, { 1581, 10, -3 }, { 18637, 10, -4 }, { -14073, 10, -4 }, { 31376, 10, -4 }, { -22904, 10, -4 }, { -36425, 10, -4 }, { 28723, 10, -4 }, { -42837, 10, -4 }, { -32924, 10, -4 }, { 41969, 10, -4 }, { -38428, 10, -4 }, { 18625, 10, -4 }, { 22149, 10, -4 }, { 543, 10, -3 }, { 9031, 10, -4 }, { 20987, 10, -4 }, { -11484, 10, -4 }, { 29145, 10, -4 }, { -24226, 10, -4 }, { -351, 10, -2 }, { 34264, 10, -4 }, { -52118, 10, -4 }, { -30349, 10, -4 }, { 21412, 10, -4 }, { 45018, 10, -4 }, { 38346, 10, -4 }, { -37486, 10, -4 }, { -48912, 10, -4 }, { 10273, 10, -4 }, { -14857, 10, -4 }, { -53533, 10, -4 }, { 32889, 10, -4 }, { -38167, 10, -4 }, { 60006, 10, -4 }, { -34775, 10, -4 }, { 3279, 10, -3 }, { 20011, 10, -4 }, { 16239, 10, -4 } }, y { { 347, 10, -4 }, { -425, 10, -3 }, { -1196, 10, -3 }, { -23539, 10, -4 }, { 24358, 10, -4 }, { 21555, 10, -4 }, { -588, 10, -3 }, { -4988, 10, -4 }, { -24858, 10, -4 }, { -35115, 10, -4 }, { 35442, 10, -4 }, { 18034, 10, -4 }, { -4527, 10, -4 }, { 7087, 10, -4 }, { -11853, 10, -4 }, { 54, 10, -3 }, { -15692, 10, -4 }, { 12034, 10, -4 }, { 11894, 10, -4 }, { 2366, 10, -4 }, { -1971, 10, -4 }, { -12513, 10, -4 }, { -21698, 10, -4 }, { -26679, 10, -4 }, { 31286, 10, -4 }, { 40583, 10, -4 }, { -11871, 10, -4 }, { 10965, 10, -4 }, { -5595, 10, -4 }, { 2277, 10, -4 }, { -23107, 10, -4 }, { 11604, 10, -4 }, { 14898, 10, -4 }, { 1101, 10, -3 }, { -2129, 10, -4 }, { -10499, 10, -4 }, { 15805, 10, -4 }, { -14485, 10, -4 }, { -30811, 10, -4 }, { -30577, 10, -4 }, { -27081, 10, -4 }, { -29369, 10, -4 }, { 2494, 10, -3 }, { 21185, 10, -4 }, { -5182, 10, -4 }, { -6423, 10, -4 }, { -28629, 10, -4 }, { -44064, 10, -4 }, { 39628, 10, -4 }, { 50902, 10, -4 }, { 38167, 10, -4 } }, z { { -8224, 10, -4 }, { 3735, 10, -4 }, { -1313, 10, -4 }, { -15056, 10, -4 }, { -2326, 10, -4 }, { -4002, 10, -4 }, { 24284, 10, -4 }, { -12158, 10, -4 }, { -3969, 10, -4 }, { 13932, 10, -4 }, { 12586, 10, -4 }, { -2679, 10, -4 }, { -879, 10, -4 }, { 6364, 10, -4 }, { -10158, 10, -4 }, { -197, 10, -4 }, { -2516, 10, -4 }, { -5106, 10, -4 }, { 2019, 10, -4 }, { 13112, 10, -4 }, { 1361, 10, -4 }, { 6411, 10, -4 }, { -11715, 10, -4 }, { 525, 10, -3 }, { 1272, 10, -4 }, { -10029, 10, -4 }, { 6531, 10, -4 }, { 14066, 10, -4 }, { -18839, 10, -4 }, { 10336, 10, -4 }, { 5271, 10, -4 }, { -15977, 10, -4 }, { 12488, 10, -4 }, { 16953, 10, -4 }, { 7172, 10, -4 }, { 16896, 10, -4 }, { -12198, 10, -4 }, { -1937, 10, -3 }, { -16568, 10, -4 }, { -4938, 10, -4 }, { 8367, 10, -4 }, { -7492, 10, -4 }, { 7279, 10, -4 }, { 64, 10, -3 }, { 30577, 10, -4 }, { -17196, 10, -4 }, { -10015, 10, -4 }, { 13059, 10, -4 }, { -12354, 10, -4 }, { -711, 10, -3 }, { -1891, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042EBDB100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 652215, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 106703, 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 { "10366900 7 18271242720840029055", "10616163 171 18193559093538376845", "10764073 3 11021610523066853508", "12553582 1 18262231102084487241", "12633257 1 18334849498729468785", "12788726 201 17900546666639618162", "13134695 92 17418087694332229960", "13140716 1 18410009979095355457", "13224815 77 18267024036721319605", "13533116 47 18341893056601501141", "14223421 5 18264490766157449097", "14251757 5 18189906305098512732", "14866123 147 17045147390106723034", "14955137 171 18341889753782733008", "15927050 60 15237242003393166573", "1601671 61 18412824694777185892", "17492 89 18337955717873265523", "17804303 29 18335707100587492655", "19591789 44 17041485488426835909", "20286276 3 18336275646941296819", "20600515 1 18264469725118149184", "21033648 29 17559937866726998802", "21065198 57 18410576206045389963", "221490 88 18338243763970097266", "23559900 14 18411133649771415159", "3178227 256 17978250270467946249", "4015057 19 18342727551546353645", "4409770 3 17611739012260413228", "5104073 3 18343301444269460770", "6442390 28 17404591459647490496", "6823239 73 18411700972191500106", "7097593 13 18041821935896921531", "7364860 26 18341331192774197940", "81228 2 17766857026085391784", "9709674 26 18411416241634990007" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46552, 10, -2 }, { 931, 10, -2 }, { 432, 10, -2 }, { 132, 10, -2 }, { 377, 10, -2 }, { 259, 10, -2 }, { -41, 10, -2 }, { -473, 10, -2 }, { 43, 10, -2 }, { -207, 10, -2 }, { 22, 10, -2 }, { -79, 10, -2 }, { -33, 10, -2 }, { 156, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 950042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2633, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 32, 19, 13, 14, 22, 18, 35, 33, 16, 25, 28, 37, 34, 30, 21, 26, 8, 31, 12, 6, 27, 5, 23, 10, 7, 29, 4, 20, 24, 17, 3, 9, 36, 38, 11, 15, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.56", "10 -0.68", "11 -0.57", "12 -0.73", "13 0.28", "14 0.3", "15 0.28", "16 0.56", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.56", "21 0.28", "22 0.28", "23 0.28", "24 0.28", "25 0.57", "26 0.06", "3 -0.56", "37 0.37", "4 -0.68", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 13 14 15 17 20 rings", "6 3 16 18 19 21 22 rings" } } }, count { heavy-atom 26, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }