PC-Compounds ::= { { id { id cid 49791089 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22 }, aid2 { 9, 13, 16, 21, 22, 6, 10, 20, 16, 18, 30, 19, 8, 9, 12, 10, 13, 11, 17, 14, 16, 15, 23, 24, 15, 25, 26, 19, 27, 21, 28, 29, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -5699, 10, -4 }, { -35722, 10, -4 }, { -41251, 10, -4 }, { 40716, 10, -4 }, { -30606, 10, -4 }, { 52883, 10, -4 }, { 1033, 10, -3 }, { 16516, 10, -4 }, { -3319, 10, -4 }, { 30781, 10, -4 }, { -13015, 10, -4 }, { 14751, 10, -4 }, { 6371, 10, -4 }, { -8395, 10, -4 }, { 5232, 10, -4 }, { -27143, 10, -4 }, { 36871, 10, -4 }, { -44237, 10, -4 }, { 5047, 10, -3 }, { 39331, 10, -4 }, { -49255, 10, -4 }, { -45606, 10, -4 }, { 25292, 10, -4 }, { 6059, 10, -4 }, { -15412, 10, -4 }, { 8521, 10, -4 }, { 32217, 10, -4 }, { -44244, 10, -4 }, { -50642, 10, -4 }, { -23264, 10, -4 }, { 58722, 10, -4 }, { 40665, 10, -4 }, { 47016, 10, -4 }, { 29488, 10, -4 }, { -48752, 10, -4 }, { -59673, 10, -4 }, { -44837, 10, -4 }, { -55904, 10, -4 }, { -39132, 10, -4 } }, y { { 7578, 10, -4 }, { -19876, 10, -4 }, { 23811, 10, -4 }, { 3457, 10, -4 }, { -1988, 10, -4 }, { 8352, 10, -4 }, { -7925, 10, -4 }, { 4779, 10, -4 }, { -5663, 10, -4 }, { 8171, 10, -4 }, { -15651, 10, -4 }, { -21066, 10, -4 }, { 13813, 10, -4 }, { -28642, 10, -4 }, { -31328, 10, -4 }, { -12798, 10, -4 }, { 16749, 10, -4 }, { 1963, 10, -4 }, { 16465, 10, -4 }, { -5917, 10, -4 }, { 12082, 10, -4 }, { 33636, 10, -4 }, { -23345, 10, -4 }, { 24494, 10, -4 }, { -36934, 10, -4 }, { -41532, 10, -4 }, { 22415, 10, -4 }, { 6317, 10, -4 }, { -6913, 10, -4 }, { 3396, 10, -4 }, { 21831, 10, -4 }, { -16001, 10, -4 }, { -3792, 10, -4 }, { -4814, 10, -4 }, { 7896, 10, -4 }, { 14634, 10, -4 }, { 29839, 10, -4 }, { 36654, 10, -4 }, { 42393, 10, -4 } }, z { { 1316, 10, -4 }, { -5604, 10, -4 }, { 1514, 10, -4 }, { 6507, 10, -4 }, { 8236, 10, -4 }, { 3567, 10, -4 }, { -2306, 10, -4 }, { -908, 10, -4 }, { -858, 10, -4 }, { -1562, 10, -4 }, { -1563, 10, -4 }, { -463, 10, -3 }, { 1266, 10, -4 }, { -388, 10, -3 }, { -5389, 10, -4 }, { 12, 10, -4 }, { -10394, 10, -4 }, { 10977, 10, -4 }, { -6767, 10, -4 }, { 17411, 10, -4 }, { 839, 10, -4 }, { -7784, 10, -4 }, { -5881, 10, -4 }, { 2893, 10, -4 }, { -4514, 10, -4 }, { -7185, 10, -4 }, { -18333, 10, -4 }, { 21024, 10, -4 }, { 10982, 10, -4 }, { 12733, 10, -4 }, { -11223, 10, -4 }, { 13434, 10, -4 }, { 24896, 10, -4 }, { 22014, 10, -4 }, { -9283, 10, -4 }, { 309, 10, -3 }, { -18018, 10, -4 }, { -564, 10, -3 }, { -682, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C07100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 406262, 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 { 407, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17476078406840158990", "11552529 35 17170406374641354835", "12107183 9 18116983395710433322", "12236239 1 18188490293895654552", "12403259 226 17698439172096815979", "12422481 6 18041836195246437460", "12596602 18 17168145671919503897", "12892183 10 17749398082769039755", "12969540 114 16845289444982905221", "13140716 1 17834116729168321203", "14294032 229 18272093812423878869", "14466204 15 18412539916305954320", "14790565 3 18337114570018809940", "15196674 1 18341335556365979702", "1601671 61 18411984671819111360", "16752209 62 18270959171599511274", "19784866 170 18408892823340675857", "200 152 11239736179154200014", "20715895 44 18120929512883368689", "21279426 13 18272099249372772590", "212916 134 18130496509453394594", "21421861 104 17968931969008098834", "22182313 1 18127438771764180871", "23402539 116 18202282550031275788", "23559900 14 17917445241494061700", "335352 9 18412548674382490014", "350125 39 18269278031521950939", "5104073 3 18335697308262654970", "5385378 56 18199764565414267539", "59755656 215 18270689658496844254", "7226269 152 18060703913964332888", "9862522 239 18410283710193030525" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4202, 10, -1 }, { 1076, 10, -2 }, { 338, 10, -2 }, { 1, 10, 0 }, { 71, 10, -2 }, { 44, 10, -2 }, { 25, 10, -2 }, { -908, 10, -2 }, { 114, 10, -2 }, { 276, 10, -2 }, { -117, 10, -2 }, { -48, 10, -2 }, { -2, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 91054, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2335, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 23, 15, 45, 27, 3, 35, 25, 11, 44, 7, 50, 43, 56, 2, 9, 48, 17, 38, 8, 29, 39, 24, 52, 5, 12, 37, 30, 47, 26, 16, 42, 28, 33, 51, 53, 40, 20, 14, 46, 4, 18, 54, 22, 13, 6, 32, 36, 34, 21, 31, 10, 49, 41, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.28", "10 -0.15", "11 0.09", "12 -0.15", "13 -0.01", "14 -0.15", "15 -0.15", "16 0.54", "17 -0.15", "18 0.3", "19 0.14", "2 -0.57", "20 0.26", "21 0.28", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.56", "30 0.37", "31 0.15", "4 0.31", "5 -0.73", "6 -0.71", "9 0.14" } }, { 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 { 6, 10, 0 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "5 1 7 8 9 13 rings", "5 4 6 10 17 19 rings", "6 7 9 11 12 14 15 rings" } } }, count { heavy-atom 22, 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 2 } } }