PC-Compounds ::= { { id { id cid 64982 }, 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 { o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 21, 22, 22, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 15, 16, 15, 18, 12, 38, 13, 39, 14, 40, 17, 42, 17, 21, 25, 20, 44, 23, 45, 24, 13, 14, 33, 15, 34, 16, 35, 36, 17, 37, 19, 20, 21, 41, 23, 22, 23, 24, 26, 26, 27, 43, 28, 29, 30, 46, 31, 47, 32, 48, 32, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 14, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 15, bottom 12, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 12, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 17, below 37, 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 }, conformers { { x { { 2929, 10, -3 }, { 19994, 10, -4 }, { 61639, 10, -4 }, { 36891, 10, -4 }, { 55162, 10, -4 }, { 4274, 10, -3 }, { 33567, 10, -4 }, { -24531, 10, -4 }, { 16201, 10, -4 }, { -7839, 10, -4 }, { -32177, 10, -4 }, { 48459, 10, -4 }, { 39936, 10, -4 }, { 49579, 10, -4 }, { 26776, 10, -4 }, { 35864, 10, -4 }, { 37101, 10, -4 }, { 7971, 10, -4 }, { -2393, 10, -4 }, { 6013, 10, -4 }, { -14726, 10, -4 }, { -16664, 10, -4 }, { -6314, 10, -4 }, { -2977, 10, -3 }, { -36869, 10, -4 }, { -39971, 10, -4 }, { -46687, 10, -4 }, { -60326, 10, -4 }, { -42386, 10, -4 }, { -69602, 10, -4 }, { -51661, 10, -4 }, { -65269, 10, -4 }, { 44413, 10, -4 }, { 45493, 10, -4 }, { 56445, 10, -4 }, { 206, 10, -2 }, { 29381, 10, -4 }, { 60955, 10, -4 }, { 45254, 10, -4 }, { 49142, 10, -4 }, { -1057, 10, -4 }, { 43658, 10, -4 }, { -49583, 10, -4 }, { 23937, 10, -4 }, { -16767, 10, -4 }, { -64088, 10, -4 }, { -31851, 10, -4 }, { -80194, 10, -4 }, { -48292, 10, -4 }, { -72489, 10, -4 } }, y { { -447, 10, -4 }, { -8147, 10, -4 }, { 15517, 10, -4 }, { 9337, 10, -4 }, { 24364, 10, -4 }, { 14181, 10, -4 }, { -6209, 10, -4 }, { 3571, 10, -4 }, { -33725, 10, -4 }, { -40953, 10, -4 }, { -33537, 10, -4 }, { 15618, 10, -4 }, { 5007, 10, -4 }, { 12905, 10, -4 }, { 2719, 10, -4 }, { 10127, 10, -4 }, { 4899, 10, -4 }, { -11762, 10, -4 }, { -2432, 10, -4 }, { -24652, 10, -4 }, { -6023, 10, -4 }, { -18902, 10, -4 }, { -28274, 10, -4 }, { -22422, 10, -4 }, { 313, 10, -4 }, { -11744, 10, -4 }, { 11337, 10, -4 }, { 8553, 10, -4 }, { 24603, 10, -4 }, { 18966, 10, -4 }, { 35016, 10, -4 }, { 32196, 10, -4 }, { 25654, 10, -4 }, { -4413, 10, -4 }, { 4534, 10, -4 }, { 11771, 10, -4 }, { 18975, 10, -4 }, { 18099, 10, -4 }, { 9875, 10, -4 }, { 31863, 10, -4 }, { 7576, 10, -4 }, { 10929, 10, -4 }, { -14229, 10, -4 }, { -29438, 10, -4 }, { -42245, 10, -4 }, { -1602, 10, -4 }, { 27088, 10, -4 }, { 16778, 10, -4 }, { 45319, 10, -4 }, { 40305, 10, -4 } }, z { { -3846, 10, -4 }, { 16118, 10, -4 }, { 15797, 10, -4 }, { 30516, 10, -4 }, { -11121, 10, -4 }, { -32791, 10, -4 }, { -28351, 10, -4 }, { 472, 10, -3 }, { 6285, 10, -4 }, { -4414, 10, -4 }, { -10259, 10, -4 }, { 10293, 10, -4 }, { 17259, 10, -4 }, { -4713, 10, -4 }, { 9822, 10, -4 }, { -10736, 10, -4 }, { -24682, 10, -4 }, { 10778, 10, -4 }, { 10328, 10, -4 }, { 5801, 10, -4 }, { 4885, 10, -4 }, { -8, 10, -3 }, { 354, 10, -4 }, { -5751, 10, -4 }, { -702, 10, -4 }, { -5727, 10, -4 }, { -326, 10, -4 }, { 881, 10, -4 }, { -117, 10, -3 }, { 1242, 10, -4 }, { -807, 10, -4 }, { 398, 10, -4 }, { 12109, 10, -4 }, { 18132, 10, -4 }, { -6482, 10, -4 }, { 10509, 10, -4 }, { -10974, 10, -4 }, { 25142, 10, -4 }, { 35439, 10, -4 }, { -9674, 10, -4 }, { 14344, 10, -4 }, { -42001, 10, -4 }, { -10071, 10, -4 }, { 10342, 10, -4 }, { -7953, 10, -4 }, { 1789, 10, -4 }, { -2198, 10, -4 }, { 223, 10, -3 }, { -148, 10, -3 }, { 688, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000FDD600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 101575, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 96597, 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 { "10050765 1 18340477894595165643", "10411042 1 17691673907575609511", "10615611 76 17749112230967303733", "10721379 63 18056765321147532626", "11720765 8 17630050343692503014", "1200032 147 17169295739844366886", "12107183 9 18264469716797493682", "12390115 104 18272936038030406803", "12422481 6 17240755125946514357", "12633257 1 15936412251305747473", "12661589 4 11166782479093282797", "12788726 201 17535481644212771762", "13075007 39 12901542473133376446", "13540713 5 18195782168780286867", "13617811 41 18194680591457513831", "13627167 48 17630900313441550345", "13782708 43 10951179223065900953", "14294032 229 18334565850668182757", "14790565 3 18410289233526429977", "14840074 17 17603878792849328925", "15131766 46 16371864017960895941", "15163728 17 18409175389592884615", "15183329 4 15913329070444682225", "15513586 35 17242745435604148237", "17134984 74 14117500056896844061", "19304671 126 17346315964717559657", "19315092 285 13325736099387205078", "20567600 9 18193851340087266333", "21033650 10 18264784323014540786", "21302155 148 18335981996033359273", "22122407 14 17458641037487321449", "22149856 69 18266471910903721241", "23559900 14 17917438644176329268", "245318 6 18262246499895905277", "24771750 20 18271532991846868127", "249057 25 17676761088842125111", "3388396 114 17258493873608407237", "3472631 163 18410856598379352740", "38570 142 17458930179117045982", "4066623 53 17844815780945513960", "44249763 50 17916854841687525345", "513532 50 18059292050475711444", "5219985 13 18411133615691394623", "5223283 242 17202506427751777361", "57724786 102 16805614710983533524", "59025328 239 14907912548293643480", "5951187 136 18131062749694922408", "59682541 52 15697996293586792713", "6700243 42 17766590179530344294", "7288768 16 18113052723678250275", "7808743 9 18411410722659809841", "7970288 3 9799699198527898208", "960060 61 14907893864679581217", "9849439 229 18409163295038468187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59398, 10, -2 }, { 1576, 10, -2 }, { 413, 10, -2 }, { 204, 10, -2 }, { 827, 10, -2 }, { 232, 10, -2 }, { -91, 10, -2 }, { -1837, 10, -2 }, { -95, 10, -2 }, { 4, 10, 0 }, { -53, 10, -2 }, { -506, 10, -2 }, { -69, 10, -2 }, { -94, 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 { 1312235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 314, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 78, 55, 10, 83, 14, 63, 59, 6, 54, 8, 61, 67, 41, 34, 75, 30, 24, 69, 81, 21, 64, 7, 49, 71, 25, 12, 53, 76, 80, 35, 2, 47, 46, 79, 45, 72, 16, 56, 3, 50, 62, 28, 68, 5, 73, 38, 4, 42, 39, 19, 82, 32, 11, 58, 15, 70, 52, 60, 48, 40, 43, 33, 36, 77, 44, 9, 20, 57, 23, 37, 29, 27, 17, 13, 31, 26, 66, 22, 65, 74, 18, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.56", "10 -0.53", "11 -0.57", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.34", "17 0.66", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 0.09", "23 0.08", "24 0.47", "25 0.05", "26 -0.14", "27 0.03", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "38 0.4", "39 0.4", "4 -0.68", "40 0.4", "41 0.15", "42 0.5", "43 0.15", "44 0.45", "45 0.45", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.15", "6 -0.65", "7 -0.57", "8 -0.16", "9 -0.53" } }, { 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 { 52, 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 { "19", "1 1 acceptor", "1 10 donor", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 6 7 17 anion", "6 1 12 13 14 15 16 rings", "6 18 19 20 21 22 23 rings", "6 27 28 29 30 31 32 rings", "6 8 21 22 24 25 26 rings" } } }, count { heavy-atom 32, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }