PC-Compounds ::= { { id { id cid 51744993 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 10, 18, 29, 13, 32, 33, 7, 9, 13, 10, 14, 38, 8, 10, 34, 11, 12, 18, 35, 36, 15, 20, 19, 37, 21, 16, 39, 40, 17, 41, 22, 42, 43, 19, 23, 24, 44, 45, 46, 47, 25, 26, 27, 48, 49, 50, 51, 52, 28, 53, 30, 54, 31, 55, 56, 57, 58, 29, 59, 60, 32, 61, 32, 62, 63, 64, 65 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 34, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 6301, 10, -4 }, { -40029, 10, -4 }, { 1949, 10, -4 }, { 52975, 10, -4 }, { -5748, 10, -4 }, { 932, 10, -3 }, { -2906, 10, -4 }, { -15433, 10, -4 }, { -18837, 10, -4 }, { 4519, 10, -4 }, { -20406, 10, -4 }, { -22039, 10, -4 }, { 356, 10, -3 }, { 17029, 10, -4 }, { -31987, 10, -4 }, { 32019, 10, -4 }, { -38592, 10, -4 }, { -29174, 10, -4 }, { -33619, 10, -4 }, { -13509, 10, -4 }, { 16496, 10, -4 }, { 3732, 10, -3 }, { -50971, 10, -4 }, { -30121, 10, -4 }, { 27253, 10, -4 }, { 17999, 10, -4 }, { 52374, 10, -4 }, { -42341, 10, -4 }, { -47991, 10, -4 }, { 3951, 10, -3 }, { 30256, 10, -4 }, { 41011, 10, -4 }, { 53813, 10, -4 }, { 4056, 10, -4 }, { -17698, 10, -4 }, { -21935, 10, -4 }, { -18587, 10, -4 }, { 7521, 10, -4 }, { 13853, 10, -4 }, { 14671, 10, -4 }, { -35897, 10, -4 }, { 34242, 10, -4 }, { 37258, 10, -4 }, { -3868, 10, -3 }, { -3856, 10, -4 }, { -12007, 10, -4 }, { -1941, 10, -3 }, { 34922, 10, -4 }, { 32508, 10, -4 }, { -57354, 10, -4 }, { -56921, 10, -4 }, { -48362, 10, -4 }, { -22934, 10, -4 }, { 26242, 10, -4 }, { 9696, 10, -4 }, { 57595, 10, -4 }, { 55948, 10, -4 }, { 551, 10, -2 }, { -46505, 10, -4 }, { -57137, 10, -4 }, { 47853, 10, -4 }, { 3073, 10, -3 }, { 52249, 10, -4 }, { 47069, 10, -4 }, { 64012, 10, -4 } }, y { { -11068, 10, -4 }, { 8217, 10, -4 }, { 29445, 10, -4 }, { 13254, 10, -4 }, { 8518, 10, -4 }, { -24163, 10, -4 }, { -3322, 10, -4 }, { -9447, 10, -4 }, { 9009, 10, -4 }, { -13103, 10, -4 }, { -5251, 10, -4 }, { -19436, 10, -4 }, { 1904, 10, -3 }, { -34647, 10, -4 }, { -11042, 10, -4 }, { -31882, 10, -4 }, { -21033, 10, -4 }, { 15703, 10, -4 }, { -25229, 10, -4 }, { 5434, 10, -4 }, { 17536, 10, -4 }, { -30722, 10, -4 }, { -2723, 10, -3 }, { 28273, 10, -4 }, { 11622, 10, -4 }, { 22013, 10, -4 }, { -28567, 10, -4 }, { 28526, 10, -4 }, { 16093, 10, -4 }, { 10183, 10, -4 }, { 20573, 10, -4 }, { 14658, 10, -4 }, { 18047, 10, -4 }, { -1158, 10, -4 }, { 15372, 10, -4 }, { -669, 10, -4 }, { -22935, 10, -4 }, { -24864, 10, -4 }, { -35819, 10, -4 }, { -43938, 10, -4 }, { -7819, 10, -4 }, { -22627, 10, -4 }, { -40001, 10, -4 }, { -32996, 10, -4 }, { 1839, 10, -4 }, { 14455, 10, -4 }, { 8442, 10, -4 }, { -39828, 10, -4 }, { -22345, 10, -4 }, { -31197, 10, -4 }, { -19854, 10, -4 }, { -35417, 10, -4 }, { 36281, 10, -4 }, { 8173, 10, -4 }, { 26677, 10, -4 }, { -3696, 10, -3 }, { -2769, 10, -3 }, { -19404, 10, -4 }, { 36737, 10, -4 }, { 11512, 10, -4 }, { 5578, 10, -4 }, { 24271, 10, -4 }, { 28876, 10, -4 }, { 1256, 10, -3 }, { 16123, 10, -4 } }, z { { -24405, 10, -4 }, { -5789, 10, -4 }, { -18663, 10, -4 }, { 13894, 10, -4 }, { -11115, 10, -4 }, { -5445, 10, -4 }, { -3385, 10, -4 }, { 2435, 10, -4 }, { -1767, 10, -3 }, { -12411, 10, -4 }, { 14773, 10, -4 }, { -4717, 10, -4 }, { -12297, 10, -4 }, { -11531, 10, -4 }, { 19959, 10, -4 }, { -11041, 10, -4 }, { 12809, 10, -4 }, { -9082, 10, -4 }, { 47, 10, -3 }, { 22605, 10, -4 }, { -5444, 10, -4 }, { 3268, 10, -4 }, { 18356, 10, -4 }, { -3574, 10, -4 }, { -1207, 10, -3 }, { 7682, 10, -4 }, { 3453, 10, -4 }, { 3562, 10, -4 }, { 1904, 10, -4 }, { -5572, 10, -4 }, { 14181, 10, -4 }, { 7554, 10, -4 }, { 27307, 10, -4 }, { 4763, 10, -4 }, { -26552, 10, -4 }, { -2165, 10, -3 }, { -14402, 10, -4 }, { 4529, 10, -4 }, { -21949, 10, -4 }, { -6234, 10, -4 }, { 2958, 10, -3 }, { -16495, 10, -4 }, { -16229, 10, -4 }, { -5202, 10, -4 }, { 26315, 10, -4 }, { 16626, 10, -4 }, { 31335, 10, -4 }, { 8878, 10, -4 }, { 8443, 10, -4 }, { 10388, 10, -4 }, { 23849, 10, -4 }, { 25136, 10, -4 }, { -4546, 10, -4 }, { -22325, 10, -4 }, { 12917, 10, -4 }, { -125, 10, -3 }, { 13761, 10, -4 }, { -1875, 10, -4 }, { 9214, 10, -4 }, { 5376, 10, -4 }, { -10791, 10, -4 }, { 24365, 10, -4 }, { 27816, 10, -4 }, { 33968, 10, -4 }, { 30795, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031590E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 887566, 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 { 45672, 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 { "1100329 8 17119175326241025152", "11115154 58 13336115712428821527", "11578080 2 18268449983059506073", "11763715 3 15502372361213696166", "12035758 1 18046925783395587723", "12422481 6 18338496583621380986", "12608794 3 17764607425105149793", "12788726 201 17898866896229973993", "13140716 1 18335705975037406110", "13583140 156 17988641938505933264", "14178342 30 18335703866398348429", "19301679 30 18116164427415773451", "20600515 1 17977402541847419046", "20764821 26 17968674730083432974", "21033648 29 18130784624555390640", "23559900 14 18262811656998202398", "404807 14 17122271568502296255", "460360 51 18338808835621545222", "469060 322 18054498373347671695", "563151 74 17916848176351826712", "56638632 10 17630600347986915800", "57527585 103 17313395577670488483", "9981440 41 18272074007686566801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64569, 10, -2 }, { 1046, 10, -2 }, { 46, 10, -1 }, { 216, 10, -2 }, { 393, 10, -2 }, { 217, 10, -2 }, { -66, 10, -2 }, { 49, 10, -2 }, { -586, 10, -2 }, { 118, 10, -2 }, { 33, 10, -2 }, { 59, 10, -2 }, { -34, 10, -2 }, { 32, 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 { 1372308, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3611, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 85, 16, 52, 8, 17, 42, 46, 29, 31, 86, 77, 51, 37, 79, 39, 2, 34, 72, 81, 38, 88, 21, 33, 40, 90, 53, 66, 55, 61, 14, 19, 7, 57, 11, 56, 84, 44, 22, 69, 94, 4, 41, 6, 27, 25, 83, 12, 76, 80, 50, 65, 3, 70, 92, 59, 75, 5, 23, 64, 62, 58, 73, 63, 89, 36, 45, 54, 87, 60, 20, 30, 71, 67, 35, 26, 78, 43, 32, 93, 68, 9, 49, 91, 48, 18, 13, 74, 10, 15, 28, 47, 24, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 0.57", "11 -0.14", "12 -0.15", "13 0.54", "14 0.3", "15 -0.15", "17 -0.14", "18 -0.04", "19 -0.15", "2 -0.28", "20 0.14", "21 0.09", "23 0.14", "24 -0.15", "25 -0.15", "26 -0.15", "28 -0.15", "29 -0.01", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "37 0.15", "38 0.37", "4 -0.36", "41 0.15", "44 0.15", "5 -0.66", "53 0.15", "54 0.15", "55 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "7 0.5", "8 -0.14", "9 0.48" } }, { 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 { 12, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 2 18 24 28 29 rings", "6 21 25 26 30 31 32 rings", "6 8 11 12 15 17 19 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }