PC-Compounds ::= { { id { id cid 5311304 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26 }, aid2 { 9, 18, 7, 42, 13, 51, 24, 53, 8, 15, 19, 7, 9, 10, 11, 8, 12, 14, 27, 13, 28, 15, 29, 30, 17, 18, 16, 31, 32, 16, 33, 17, 34, 35, 36, 37, 38, 39, 21, 24, 20, 40, 41, 22, 23, 43, 26, 44, 25, 45, 46, 25, 47, 48, 26, 49, 50, 52 }, order { 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, 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 } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 10, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 8, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 7, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 13, bottom 6, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 16, bottom 9, below 33, 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 }, conformers { { x { { -31107, 10, -4 }, { 10659, 10, -4 }, { -31636, 10, -4 }, { -47303, 10, -4 }, { 20089, 10, -4 }, { -7345, 10, -4 }, { 37, 10, -2 }, { 13736, 10, -4 }, { -20482, 10, -4 }, { -1224, 10, -4 }, { -13406, 10, -4 }, { -1961, 10, -4 }, { -2447, 10, -3 }, { 698, 10, -3 }, { 10773, 10, -4 }, { -12475, 10, -4 }, { -7035, 10, -4 }, { -26725, 10, -4 }, { 31361, 10, -4 }, { 41161, 10, -4 }, { -1453, 10, -3 }, { 47423, 10, -4 }, { 55382, 10, -4 }, { -34244, 10, -4 }, { 60646, 10, -4 }, { -27971, 10, -4 }, { 21326, 10, -4 }, { -1976, 10, -3 }, { 2097, 10, -4 }, { -8641, 10, -4 }, { 6118, 10, -4 }, { -6368, 10, -4 }, { -31287, 10, -4 }, { 6429, 10, -4 }, { 13134, 10, -4 }, { 7127, 10, -4 }, { 16059, 10, -4 }, { -15842, 10, -4 }, { -8083, 10, -4 }, { 28059, 10, -4 }, { 3643, 10, -3 }, { 4209, 10, -4 }, { 37557, 10, -4 }, { -10136, 10, -4 }, { 43279, 10, -4 }, { 47994, 10, -4 }, { 58298, 10, -4 }, { 57824, 10, -4 }, { 69748, 10, -4 }, { 61872, 10, -4 }, { -3995, 10, -3 }, { -33547, 10, -4 }, { -50787, 10, -4 } }, y { { -4744, 10, -4 }, { -23162, 10, -4 }, { -16614, 10, -4 }, { 18279, 10, -4 }, { 2715, 10, -4 }, { -6759, 10, -4 }, { -12764, 10, -4 }, { -1139, 10, -4 }, { -14671, 10, -4 }, { -2116, 10, -4 }, { 5165, 10, -4 }, { -19794, 10, -4 }, { -23773, 10, -4 }, { 10734, 10, -4 }, { 7353, 10, -4 }, { -30249, 10, -4 }, { 1393, 10, -3 }, { 6252, 10, -4 }, { 11845, 10, -4 }, { 6863, 10, -4 }, { 24775, 10, -4 }, { -6903, 10, -4 }, { 12737, 10, -4 }, { 16968, 10, -4 }, { -1278, 10, -4 }, { 26354, 10, -4 }, { -5552, 10, -4 }, { -20981, 10, -4 }, { -10875, 10, -4 }, { 2964, 10, -4 }, { -24987, 10, -4 }, { -12705, 10, -4 }, { -31577, 10, -4 }, { 7921, 10, -4 }, { 19774, 10, -4 }, { 17439, 10, -4 }, { 8153, 10, -4 }, { -35381, 10, -4 }, { -37912, 10, -4 }, { 21978, 10, -4 }, { 12677, 10, -4 }, { -28218, 10, -4 }, { 7826, 10, -4 }, { 32025, 10, -4 }, { -15407, 10, -4 }, { -9488, 10, -4 }, { 15919, 10, -4 }, { 2072, 10, -3 }, { -4477, 10, -4 }, { -2808, 10, -4 }, { -13542, 10, -4 }, { 34923, 10, -4 }, { 26404, 10, -4 } }, z { { 1147, 10, -3 }, { 5726, 10, -4 }, { -12907, 10, -4 }, { 3521, 10, -4 }, { 8437, 10, -4 }, { 7413, 10, -4 }, { -1402, 10, -4 }, { -445, 10, -3 }, { 9125, 10, -4 }, { 20872, 10, -4 }, { 877, 10, -4 }, { -13821, 10, -4 }, { -282, 10, -3 }, { -12168, 10, -4 }, { 18787, 10, -4 }, { -9725, 10, -4 }, { -7685, 10, -4 }, { 4387, 10, -4 }, { 6904, 10, -4 }, { -3487, 10, -4 }, { -12233, 10, -4 }, { -437, 10, -4 }, { -2317, 10, -4 }, { 158, 10, -4 }, { -6055, 10, -4 }, { -8173, 10, -4 }, { -10984, 10, -4 }, { 18075, 10, -4 }, { 26595, 10, -4 }, { 27175, 10, -4 }, { -1913, 10, -3 }, { -20908, 10, -4 }, { 756, 10, -4 }, { -22768, 10, -4 }, { -11736, 10, -4 }, { 16476, 10, -4 }, { 28369, 10, -4 }, { -18822, 10, -4 }, { -325, 10, -3 }, { 4326, 10, -4 }, { 16608, 10, -4 }, { 10944, 10, -4 }, { -13826, 10, -4 }, { -1903, 10, -3 }, { -5916, 10, -4 }, { 10206, 10, -4 }, { 7762, 10, -4 }, { -9376, 10, -4 }, { -925, 10, -4 }, { -16838, 10, -4 }, { -8908, 10, -4 }, { -11895, 10, -4 }, { -534, 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 "00510B4800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1052999, 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 { 68036, 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 18272095950722065409", "10863032 1 18343014467529158067", "10871710 139 18262519320117628814", "10948715 1 18263925436602235249", "11315181 36 17386005139820760676", "12011746 2 18410004438571667421", "12035759 4 18189598588040552271", "12403814 3 18410862095942545370", "12422481 6 18195836100546739027", "12592029 89 18263364686030869978", "12633257 1 16269977811232728594", "12714826 92 18200590418905746370", "13140716 1 18189630491284928013", "13224815 77 13334727999888730888", "14251751 93 18408318887309297746", "14713325 29 18408891749683540379", "14790565 3 17983302525469012464", "14955137 171 18048323537758503043", "16945 1 18186811296173253523", "17357779 13 17913748773105435079", "17492 54 17898257629644301325", "17980427 23 17749683947112812309", "21033648 29 18272362075380314808", "21236236 1 18411980286314351180", "21756936 100 17603304856374773648", "22182313 1 18267890318677152831", "23227448 37 18410857642378035774", "23402539 116 18040718086684433256", "23419403 2 17545646315931480123", "23559900 14 17918275368683878056", "238 59 17471544665727625005", "2748010 2 17899987028127418621", "3286 77 17130708481639978810", "34934 24 17895189957400137149", "350125 39 18343866636623084299", "3729539 64 17910972248901087270", "4340502 62 17988375775704531849", "44062 13 18412547600761978486", "469060 322 13335027169645508912", "5265222 85 18337408123213288030", "559249 180 18413387614897990214", "633830 44 17458349658747808848", "9862522 239 18187916232060251884" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50661, 10, -2 }, { 862, 10, -2 }, { 286, 10, -2 }, { 145, 10, -2 }, { 1326, 10, -2 }, { 7, 10, -1 }, { -39, 10, -2 }, { -299, 10, -2 }, { 89, 10, -2 }, { -291, 10, -2 }, { 109, 10, -2 }, { -28, 10, -2 }, { 7, 10, -2 }, { 8, 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 { 1139203, 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 "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.36", "11 -0.14", "13 0.28", "14 0.14", "15 0.27", "17 -0.14", "18 0.08", "19 0.27", "2 -0.68", "21 -0.15", "24 0.08", "26 -0.15", "3 -0.68", "4 -0.53", "42 0.4", "44 0.15", "5 -0.81", "51 0.4", "52 0.15", "53 0.45", "6 0.14", "7 0.28", "8 0.27", "9 0.28" } }, { 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 { 44, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "4 20 22 23 25 rings", "5 1 6 9 11 18 rings", "6 11 17 18 21 24 26 rings", "6 5 6 7 8 10 15 rings", "6 6 7 8 11 14 17 rings", "6 6 7 9 12 13 16 rings" } } }, count { heavy-atom 26, 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 3 } } }