PC-Compounds ::= { { id { id cid 60187694 }, 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, 71, 72, 73 }, element { f, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38 }, aid2 { 36, 13, 26, 18, 25, 20, 24, 31, 21, 32, 14, 15, 20, 16, 21, 22, 29, 32, 65, 32, 33, 69, 13, 14, 17, 39, 16, 40, 41, 42, 18, 19, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 24, 23, 54, 55, 56, 25, 27, 57, 58, 28, 59, 60, 61, 29, 62, 30, 63, 30, 64, 66, 67, 68, 34, 35, 36, 70, 37, 71, 38, 38, 72, 73 }, order { single, single, single, single, single, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 17, bottom 14, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 16, bottom 12, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 8, top 19, bottom 18, below 43, parity counterclockwise, 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, 71, 72, 73 }, conformers { { x { { -83769, 10, -4 }, { 45255, 10, -4 }, { 19579, 10, -4 }, { 51747, 10, -4 }, { 66911, 10, -4 }, { 2512, 10, -4 }, { -42875, 10, -4 }, { 4851, 10, -3 }, { 11671, 10, -4 }, { -3538, 10, -3 }, { -57945, 10, -4 }, { 38735, 10, -4 }, { 35735, 10, -4 }, { 51165, 10, -4 }, { 40741, 10, -4 }, { 21545, 10, -4 }, { 40928, 10, -4 }, { 27946, 10, -4 }, { 49589, 10, -4 }, { 53894, 10, -4 }, { 4013, 10, -4 }, { 11428, 10, -4 }, { -2004, 10, -4 }, { 63165, 10, -4 }, { 623, 10, -3 }, { 46794, 10, -4 }, { -15851, 10, -4 }, { 369, 10, -4 }, { -21567, 10, -4 }, { -13486, 10, -4 }, { 75765, 10, -4 }, { -45213, 10, -4 }, { -70405, 10, -4 }, { -70957, 10, -4 }, { -82139, 10, -4 }, { -8324, 10, -3 }, { -94421, 10, -4 }, { -94973, 10, -4 }, { 30112, 10, -4 }, { 36806, 10, -4 }, { 59422, 10, -4 }, { 54675, 10, -4 }, { 37491, 10, -4 }, { 20883, 10, -4 }, { 18668, 10, -4 }, { 42274, 10, -4 }, { 32347, 10, -4 }, { 49832, 10, -4 }, { 22953, 10, -4 }, { 30095, 10, -4 }, { 52811, 10, -4 }, { 5858, 10, -3 }, { 44195, 10, -4 }, { 19709, 10, -4 }, { 202, 10, -3 }, { 12475, 10, -4 }, { 58084, 10, -4 }, { 72036, 10, -4 }, { 3879, 10, -3 }, { 47047, 10, -4 }, { 5624, 10, -3 }, { -21443, 10, -4 }, { 6287, 10, -4 }, { -1787, 10, -3 }, { -3881, 10, -3 }, { 78268, 10, -4 }, { 70913, 10, -4 }, { 84978, 10, -4 }, { -58366, 10, -4 }, { -62347, 10, -4 }, { -81849, 10, -4 }, { -103557, 10, -4 }, { -104535, 10, -4 } }, y { { -28189, 10, -4 }, { -3138, 10, -3 }, { 11642, 10, -4 }, { 21757, 10, -4 }, { 6378, 10, -4 }, { -15116, 10, -4 }, { -5229, 10, -4 }, { 7937, 10, -4 }, { -16671, 10, -4 }, { 16728, 10, -4 }, { 12015, 10, -4 }, { -14036, 10, -4 }, { -21033, 10, -4 }, { -4813, 10, -4 }, { 18102, 10, -4 }, { -26926, 10, -4 }, { -24017, 10, -4 }, { 22958, 10, -4 }, { 29911, 10, -4 }, { 11175, 10, -4 }, { -10763, 10, -4 }, { -12286, 10, -4 }, { 2364, 10, -4 }, { 1091, 10, -4 }, { 1373, 10, -3 }, { -337, 10, -2 }, { 3255, 10, -4 }, { 26035, 10, -4 }, { 15636, 10, -4 }, { 26956, 10, -4 }, { -2299, 10, -4 }, { 6571, 10, -4 }, { 5312, 10, -4 }, { -8406, 10, -4 }, { 12421, 10, -4 }, { -15016, 10, -4 }, { 5811, 10, -4 }, { -7907, 10, -4 }, { -791, 10, -3 }, { -13328, 10, -4 }, { -10277, 10, -4 }, { -204, 10, -3 }, { 13216, 10, -4 }, { -34808, 10, -4 }, { -31686, 10, -4 }, { -18723, 10, -4 }, { -30693, 10, -4 }, { -30169, 10, -4 }, { 30146, 10, -4 }, { 27846, 10, -4 }, { 35805, 10, -4 }, { 26405, 10, -4 }, { 36614, 10, -4 }, { -5367, 10, -4 }, { -7295, 10, -4 }, { -20991, 10, -4 }, { -8402, 10, -4 }, { -93, 10, -4 }, { -40185, 10, -4 }, { -24567, 10, -4 }, { -39013, 10, -4 }, { -5931, 10, -4 }, { 3507, 10, -3 }, { 36647, 10, -4 }, { 26077, 10, -4 }, { 2391, 10, -4 }, { -11909, 10, -4 }, { -3803, 10, -4 }, { 21999, 10, -4 }, { -14606, 10, -4 }, { 23112, 10, -4 }, { 11343, 10, -4 }, { -13056, 10, -4 } }, z { { 1372, 10, -4 }, { -901, 10, -4 }, { 5257, 10, -4 }, { -11487, 10, -4 }, { -24337, 10, -4 }, { 1843, 10, -3 }, { 1395, 10, -4 }, { 7022, 10, -4 }, { -3078, 10, -4 }, { -1871, 10, -4 }, { -3341, 10, -4 }, { 15098, 10, -4 }, { 1593, 10, -4 }, { 14095, 10, -4 }, { 14623, 10, -4 }, { 441, 10, -4 }, { 26552, 10, -4 }, { 7528, 10, -4 }, { 18703, 10, -4 }, { -5514, 10, -4 }, { 7036, 10, -4 }, { -1705, 10, -3 }, { 4049, 10, -4 }, { -11853, 10, -4 }, { 3166, 10, -4 }, { -14808, 10, -4 }, { 2575, 10, -4 }, { 199, 10, -4 }, { -239, 10, -4 }, { -1486, 10, -4 }, { -31399, 10, -4 }, { -1019, 10, -4 }, { -3398, 10, -4 }, { -928, 10, -4 }, { -5928, 10, -4 }, { -988, 10, -4 }, { -5992, 10, -4 }, { -3519, 10, -4 }, { 17867, 10, -4 }, { -6119, 10, -4 }, { 948, 10, -3 }, { 24117, 10, -4 }, { 23903, 10, -4 }, { -7123, 10, -4 }, { 9871, 10, -4 }, { 36049, 10, -4 }, { 27744, 10, -4 }, { 24884, 10, -4 }, { 1415, 10, -3 }, { -202, 10, -3 }, { 10065, 10, -4 }, { 23885, 10, -4 }, { 25479, 10, -4 }, { -18796, 10, -4 }, { -19482, 10, -4 }, { -2359, 10, -3 }, { -13204, 10, -4 }, { -5545, 10, -4 }, { -18479, 10, -4 }, { -20796, 10, -4 }, { -16297, 10, -4 }, { 3605, 10, -4 }, { -897, 10, -4 }, { -3761, 10, -4 }, { -3935, 10, -4 }, { -40951, 10, -4 }, { -33359, 10, -4 }, { -25692, 10, -4 }, { -5224, 10, -4 }, { 1108, 10, -4 }, { -7869, 10, -4 }, { -7964, 10, -4 }, { -3568, 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 "0396642E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1309697, 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 { 50817, 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 18268425738217741633", "11719270 70 18411695504808921411", "11963148 33 18335410314290515259", "12522641 24 17703501186097458225", "13383665 225 17895204234135830317", "13617811 41 18259705610192550876", "13782708 43 18041269973176529587", "13811026 1 18409164398418217931", "150020 25 18343305881613995517", "15721738 202 17989485204306208913", "20771845 171 17168145620479791424", "21057603 40 16845302613500809918", "21197605 99 18411411843113647698", "21781051 124 18342744030787333270", "22149856 69 18059013878866765987", "22899556 105 18057338206140622822", "27425 322 15792595083544297748", "4073 2 18040714827252798683", "437795 163 18187927348147939283", "44426699 60 18334012805336386304", "513532 50 17632572722598787032", "59755656 215 18410857663462559701", "9831232 110 18127127476908467103" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71961, 10, -2 }, { 2635, 10, -2 }, { 35, 10, -1 }, { 186, 10, -2 }, { 6554, 10, -2 }, { 82, 10, -2 }, { -45, 10, -2 }, { 527, 10, -2 }, { -935, 10, -2 }, { -391, 10, -2 }, { 58, 10, -2 }, { -583, 10, -2 }, { 5, 10, -1 }, { 86, 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 { 1500215, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4081, 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, 85, 62, 65, 18, 16, 77, 91, 41, 75, 81, 57, 67, 17, 82, 53, 90, 15, 76, 89, 25, 56, 27, 32, 28, 19, 44, 87, 84, 37, 60, 69, 24, 51, 33, 86, 96, 48, 88, 52, 55, 47, 26, 31, 10, 38, 70, 94, 36, 42, 14, 5, 9, 54, 78, 45, 72, 59, 68, 58, 98, 63, 80, 61, 74, 4, 43, 11, 40, 29, 46, 93, 39, 97, 8, 34, 49, 83, 66, 12, 35, 20, 73, 21, 71, 30, 64, 7, 23, 50, 3, 13, 79, 95, 6, 22, 92, 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 { "44", "1 -0.19", "10 -0.55", "11 -0.55", "13 0.28", "14 0.3", "15 0.3", "16 0.3", "18 0.28", "2 -0.56", "20 0.57", "21 0.54", "22 0.3", "23 0.09", "24 0.34", "25 0.08", "26 0.28", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.36", "30 -0.15", "31 0.28", "32 0.69", "33 0.12", "34 -0.15", "35 -0.15", "36 0.19", "37 -0.15", "38 -0.15", "4 -0.57", "5 -0.56", "6 -0.57", "62 0.15", "63 0.15", "64 0.15", "65 0.37", "69 0.37", "7 -0.57", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "8 -0.66", "9 -0.66" } }, { 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 { 98, 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 { "10", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "6 23 25 27 28 29 30 rings", "6 33 34 35 36 37 38 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }