PC-Compounds ::= { { id { id cid 11226 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 21, 12, 16, 48, 8, 9, 11, 6, 7, 10, 12, 8, 28, 29, 9, 30, 31, 32, 33, 34, 35, 14, 15, 13, 36, 37, 16, 38, 39, 17, 40, 18, 41, 19, 42, 20, 43, 20, 44, 22, 23, 45, 24, 46, 47, 25, 49, 26, 50, 51, 52, 53, 27, 54, 27, 55, 56 }, order { single, single, double, 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, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 3, top 13, bottom 19, below 42, parity any, 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 }, conformers { { x { { 3484, 10, -3 }, { 25164, 10, -4 }, { -43214, 10, -4 }, { -9608, 10, -4 }, { 193, 10, -2 }, { 10419, 10, -4 }, { 9995, 10, -4 }, { -1246, 10, -4 }, { -1791, 10, -4 }, { 29948, 10, -4 }, { -21102, 10, -4 }, { 26612, 10, -4 }, { -29932, 10, -4 }, { 38717, 10, -4 }, { 30771, 10, -4 }, { -35532, 10, -4 }, { 48377, 10, -4 }, { 40432, 10, -4 }, { -44385, 10, -4 }, { 49235, 10, -4 }, { 42402, 10, -4 }, { -38708, 10, -4 }, { -58004, 10, -4 }, { 50973, 10, -4 }, { -46878, 10, -4 }, { -66174, 10, -4 }, { -6061, 10, -3 }, { 16227, 10, -4 }, { 5943, 10, -4 }, { 6011, 10, -4 }, { 1553, 10, -3 }, { -7237, 10, -4 }, { 2542, 10, -4 }, { 1555, 10, -4 }, { -767, 10, -3 }, { -26905, 10, -4 }, { -17795, 10, -4 }, { -38409, 10, -4 }, { -25148, 10, -4 }, { 38276, 10, -4 }, { 24284, 10, -4 }, { -27364, 10, -4 }, { 55243, 10, -4 }, { 41126, 10, -4 }, { 56764, 10, -4 }, { 35558, 10, -4 }, { 48787, 10, -4 }, { -4601, 10, -3 }, { -28063, 10, -4 }, { -62572, 10, -4 }, { 44732, 10, -4 }, { 56906, 10, -4 }, { 57739, 10, -4 }, { -42551, 10, -4 }, { -76861, 10, -4 }, { -66971, 10, -4 } }, y { { 15244, 10, -4 }, { 21709, 10, -4 }, { -341, 10, -3 }, { 7826, 10, -4 }, { 516, 10, -4 }, { 1025, 10, -4 }, { -1177, 10, -4 }, { 10911, 10, -4 }, { 8635, 10, -4 }, { -10579, 10, -4 }, { 16853, 10, -4 }, { 13757, 10, -4 }, { 13369, 10, -4 }, { -11981, 10, -4 }, { -19162, 10, -4 }, { -935, 10, -4 }, { -22042, 10, -4 }, { -29222, 10, -4 }, { -3549, 10, -4 }, { -30661, 10, -4 }, { 2739, 10, -3 }, { -8217, 10, -4 }, { -1223, 10, -4 }, { 27523, 10, -4 }, { -10629, 10, -4 }, { -3634, 10, -4 }, { -8337, 10, -4 }, { 3528, 10, -4 }, { -8852, 10, -4 }, { -11427, 10, -4 }, { 7, 10, -4 }, { 10084, 10, -4 }, { 21204, 10, -4 }, { 18892, 10, -4 }, { 558, 10, -3 }, { 16416, 10, -4 }, { 27278, 10, -4 }, { 20379, 10, -4 }, { 15289, 10, -4 }, { -5344, 10, -4 }, { -1845, 10, -3 }, { -8244, 10, -4 }, { -23153, 10, -4 }, { -35921, 10, -4 }, { -38486, 10, -4 }, { 35945, 10, -4 }, { 27953, 10, -4 }, { -12727, 10, -4 }, { -1019, 10, -3 }, { 2591, 10, -4 }, { 26777, 10, -4 }, { 36691, 10, -4 }, { 18915, 10, -4 }, { -14319, 10, -4 }, { -1815, 10, -4 }, { -10212, 10, -4 } }, z { { 7941, 10, -4 }, { -12016, 10, -4 }, { -25643, 10, -4 }, { -1891, 10, -4 }, { -1831, 10, -4 }, { 10865, 10, -4 }, { -14114, 10, -4 }, { 9746, 10, -4 }, { -1426, 10, -3 }, { -1601, 10, -4 }, { -2486, 10, -4 }, { -2829, 10, -4 }, { -14472, 10, -4 }, { -12326, 10, -4 }, { 9331, 10, -4 }, { -1385, 10, -3 }, { -12118, 10, -4 }, { 9539, 10, -4 }, { -1887, 10, -4 }, { -1187, 10, -4 }, { 8271, 10, -4 }, { 9856, 10, -4 }, { -2892, 10, -4 }, { 20749, 10, -4 }, { 209, 10, -2 }, { 8154, 10, -4 }, { 2005, 10, -3 }, { 19834, 10, -4 }, { 12665, 10, -4 }, { -14221, 10, -4 }, { -23519, 10, -4 }, { 18901, 10, -4 }, { 9315, 10, -4 }, { -16169, 10, -4 }, { -22962, 10, -4 }, { 6794, 10, -4 }, { -3503, 10, -4 }, { -14454, 10, -4 }, { -24135, 10, -4 }, { -20914, 10, -4 }, { 17982, 10, -4 }, { -14066, 10, -4 }, { -20459, 10, -4 }, { 1806, 10, -3 }, { -1019, 10, -4 }, { 8386, 10, -4 }, { -616, 10, -4 }, { -25487, 10, -4 }, { 10633, 10, -4 }, { -11975, 10, -4 }, { 29715, 10, -4 }, { 21324, 10, -4 }, { 20864, 10, -4 }, { 30153, 10, -4 }, { 7508, 10, -4 }, { 28651, 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 "00002BDA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 703954, 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 { 35522, 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 { "11405975 8 18339640014946785449", "12616971 3 17917990560163757615", "12633257 1 17632296765969626679", "12644460 14 17846212285081783000", "12717326 120 17023473052970643026", "12730499 353 18409451423172987600", "12788726 201 16558485135728723027", "13402501 40 17894923901572804131", "13533116 47 18412832382151025810", "13540713 4 18262784173714075924", "13955234 65 18343295994694310160", "14251764 30 18041293140362487131", "14347424 109 18201723925315734617", "146900 427 17845930844306763472", "14910302 57 17748826315522163203", "14950920 106 18271540736199637403", "15131766 46 17844519123217617153", "15238133 3 15626232290438179787", "15880784 105 18343866641229346355", "16994733 274 15697150915574835848", "17844677 252 18343021051867256905", "17909252 39 18114466656391204658", "17913733 40 18199738310421527600", "19377110 9 17775560957488314264", "193927 3 18337961077702027983", "21033650 10 15430599429229351917", "21421861 104 17846780698270391676", "21585481 104 7925367152378038667", "21927370 108 17986392175735965058", "22182313 1 18040708177767509573", "22393880 68 16805318860482367663", "23559900 14 18040997314971274749", "239999 70 17894352206722303432", "3178227 256 18411976997514439664", "4340502 62 18339357573786543080", "437795 51 18411990182831617646", "439807 62 17386013814911303091", "46194498 28 16805900566173102855", "465052 167 18338525148694927614", "5104073 3 18341050718519644993", "613672 6 17749936847930662973", "6823239 73 17749106677516606456", "7495541 125 18335423422408831110", "8863177 126 18260837003014015315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53306, 10, -2 }, { 1522, 10, -2 }, { 295, 10, -2 }, { 201, 10, -2 }, { 1516, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 527, 10, -2 }, { 444, 10, -2 }, { -72, 10, -1 }, { 91, 10, -2 }, { 132, 10, -2 }, { -15, 10, -2 }, { 26, 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 { 1126302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2969, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 126, 146, 31, 5, 121, 87, 68, 52, 152, 40, 96, 64, 65, 102, 109, 86, 43, 36, 71, 105, 139, 13, 53, 78, 137, 136, 47, 127, 142, 107, 106, 46, 22, 19, 90, 69, 73, 29, 39, 60, 81, 108, 89, 15, 147, 32, 135, 125, 93, 138, 77, 131, 35, 55, 115, 97, 110, 17, 88, 104, 66, 122, 23, 75, 140, 119, 100, 80, 74, 28, 91, 143, 114, 129, 92, 155, 134, 156, 94, 14, 20, 79, 128, 51, 116, 61, 153, 157, 45, 7, 130, 141, 11, 150, 151, 83, 54, 30, 118, 101, 59, 95, 76, 8, 145, 85, 144, 103, 148, 44, 57, 111, 67, 33, 133, 27, 4, 42, 38, 124, 98, 34, 25, 112, 9, 50, 37, 113, 10, 48, 41, 123, 63, 82, 16, 120, 72, 24, 149, 12, 3, 99, 56, 70, 117, 21, 49, 62, 18, 154, 58, 84, 2, 6, 132, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.43", "10 -0.14", "11 0.27", "12 0.66", "14 -0.15", "15 -0.15", "16 0.42", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.15", "21 0.28", "22 -0.15", "23 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.68", "4 -0.81", "40 0.15", "41 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.4", "49 0.15", "5 0.2", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "8 0.27", "9 0.27" } }, { 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 { 92, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 cation", "6 10 14 15 17 18 20 rings", "6 19 22 23 25 26 27 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }