PC-Compounds ::= { { id { id cid 27990728 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 2, 3, 7, 16, 17, 22, 15, 8, 15, 31, 10, 11, 9, 10, 12, 13, 28, 12, 29, 30, 32, 33, 34, 15, 17, 18, 35, 36, 37, 19, 20, 38, 21, 39, 21, 40, 41, 23, 24, 25, 42, 26, 43, 27, 44, 27, 45, 46 }, order { double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 43908, 10, -4 }, { 37439, 10, -4 }, { 57246, 10, -4 }, { -27987, 10, -4 }, { -4643, 10, -4 }, { -2602, 10, -4 }, { 33431, 10, -4 }, { 11327, 10, -4 }, { 16703, 10, -4 }, { 19691, 10, -4 }, { 38808, 10, -4 }, { 30443, 10, -4 }, { 7981, 10, -4 }, { -2412, 10, -3 }, { -9686, 10, -4 }, { 44505, 10, -4 }, { -32794, 10, -4 }, { -29241, 10, -4 }, { -46589, 10, -4 }, { -43037, 10, -4 }, { -51711, 10, -4 }, { -19785, 10, -4 }, { -23244, 10, -4 }, { -8053, 10, -4 }, { -14972, 10, -4 }, { 221, 10, -4 }, { -3241, 10, -4 }, { 16115, 10, -4 }, { 49467, 10, -4 }, { 34796, 10, -4 }, { -8166, 10, -4 }, { 2785, 10, -4 }, { 641, 10, -4 }, { 13783, 10, -4 }, { 50984, 10, -4 }, { 48606, 10, -4 }, { 34416, 10, -4 }, { -22622, 10, -4 }, { -53401, 10, -4 }, { -47026, 10, -4 }, { -62452, 10, -4 }, { -32399, 10, -4 }, { -5305, 10, -4 }, { -17675, 10, -4 }, { 9364, 10, -4 }, { 3203, 10, -4 } }, y { { -427, 10, -4 }, { -3705, 10, -4 }, { -553, 10, -3 }, { 12423, 10, -4 }, { -4922, 10, -4 }, { -11313, 10, -4 }, { -5209, 10, -4 }, { -10205, 10, -4 }, { -12874, 10, -4 }, { -6373, 10, -4 }, { -7878, 10, -4 }, { -11712, 10, -4 }, { -16992, 10, -4 }, { -10522, 10, -4 }, { -8733, 10, -4 }, { 17318, 10, -4 }, { 97, 10, -4 }, { -23061, 10, -4 }, { -1824, 10, -4 }, { -2498, 10, -3 }, { -14363, 10, -4 }, { 1876, 10, -3 }, { 18905, 10, -4 }, { 24984, 10, -4 }, { 25277, 10, -4 }, { 31356, 10, -4 }, { 31503, 10, -4 }, { -4134, 10, -4 }, { -6967, 10, -4 }, { -13738, 10, -4 }, { -1417, 10, -3 }, { -26352, 10, -4 }, { -9179, 10, -4 }, { -18687, 10, -4 }, { 20976, 10, -4 }, { 20159, 10, -4 }, { 21293, 10, -4 }, { -31453, 10, -4 }, { 6405, 10, -4 }, { -34745, 10, -4 }, { -15858, 10, -4 }, { 14279, 10, -4 }, { 24906, 10, -4 }, { 25416, 10, -4 }, { 36185, 10, -4 }, { 3646, 10, -3 } }, z { { 14122, 10, -4 }, { 26754, 10, -4 }, { 11293, 10, -4 }, { 11857, 10, -4 }, { 17435, 10, -4 }, { -505, 10, -3 }, { 995, 10, -4 }, { -7382, 10, -4 }, { -19974, 10, -4 }, { 3103, 10, -4 }, { -11597, 10, -4 }, { -2208, 10, -3 }, { -31388, 10, -4 }, { 6013, 10, -4 }, { 6759, 10, -4 }, { 13063, 10, -4 }, { 8582, 10, -4 }, { 2677, 10, -4 }, { 7817, 10, -4 }, { 1909, 10, -4 }, { 448, 10, -3 }, { 2684, 10, -4 }, { -10829, 10, -4 }, { 6949, 10, -4 }, { -20077, 10, -4 }, { -2301, 10, -4 }, { -15813, 10, -4 }, { 1303, 10, -3 }, { -13484, 10, -4 }, { -31831, 10, -4 }, { -13064, 10, -4 }, { -29084, 10, -4 }, { -33634, 10, -4 }, { -40525, 10, -4 }, { 21057, 10, -4 }, { 3353, 10, -4 }, { 1433, 10, -3 }, { 695, 10, -4 }, { 9804, 10, -4 }, { -679, 10, -4 }, { 3884, 10, -4 }, { -14408, 10, -4 }, { 1746, 10, -3 }, { -30595, 10, -4 }, { 1018, 10, -4 }, { -23014, 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 "01AB1AC800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 872066, 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 { 40617, 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 16971153594815630501", "10369192 42 17489022794873865648", "11595378 159 18259982652524881378", "11759241 127 17988922283900561070", "11963148 33 16823341295124749979", "12035758 1 18261681368532108041", "12107698 1 18335135423856949872", "12156800 1 15216346501602158045", "12166972 35 16732985361723930699", "12422481 6 18342170128472186953", "12553582 1 18115608009843533419", "12788726 201 17822304456506727260", "133893 2 17755894118010075057", "13583140 156 18267846316979895666", "14081887 123 18337112241771703220", "14840074 17 18054504978902170236", "14910302 57 18198354965326458102", "15961568 22 18338241586865348676", "17349148 13 17023190413509362786", "17357779 13 18412822487068609013", "17980427 23 18129380582740051431", "1813 80 18261120715937147337", "18769570 83 17967814912813366845", "192875 21 17022626372554678582", "20600515 1 18335987583447986915", "20691752 17 17604158133137582905", "20905425 154 17833858318450203357", "21304303 282 17392442577852293805", "2132832 1 17095522890096998260", "23402539 116 18408599275548948099", "23419403 2 18193534865670246909", "23557571 272 18341063921021863023", "23559900 14 18129117627193173734", "469060 322 18187378596854965969", "57527293 21 18341611542342642866", "57527585 21 17845638262455603680", "621550 34 17846504703155291494", "6287921 2 17632304466608644164", "7399639 24 18060420188150387222", "81228 2 18120684390551588243", "9925002 15 17125911398334011071" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53104, 10, -2 }, { 957, 10, -2 }, { 327, 10, -2 }, { 234, 10, -2 }, { 304, 10, -2 }, { 265, 10, -2 }, { -11, 10, -1 }, { -422, 10, -2 }, { 496, 10, -2 }, { -219, 10, -2 }, { -135, 10, -2 }, { 232, 10, -2 }, { -32, 10, -2 }, { 16, 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 { 1141536, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 293, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 87, 126, 55, 121, 113, 90, 70, 54, 82, 11, 69, 2, 95, 59, 89, 130, 91, 36, 9, 94, 111, 30, 106, 81, 72, 109, 88, 38, 52, 123, 57, 105, 20, 96, 68, 131, 108, 31, 4, 48, 98, 60, 34, 25, 114, 50, 61, 84, 97, 92, 101, 53, 124, 33, 120, 19, 15, 44, 6, 116, 112, 40, 86, 7, 13, 23, 117, 26, 71, 85, 17, 28, 10, 64, 93, 73, 65, 62, 127, 58, 32, 8, 119, 21, 12, 63, 47, 51, 42, 45, 102, 115, 107, 100, 56, 78, 5, 80, 79, 37, 129, 122, 39, 27, 67, 75, 66, 14, 16, 3, 74, 76, 24, 46, 22, 118, 110, 132, 77, 41, 29, 99, 43, 18, 125, 49, 128, 35, 104, 83, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 1.2", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.14", "14 0.09", "15 0.54", "16 0.11", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.37", "38 0.15", "39 0.15", "4 -0.17", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.55", "7 -0.01", "8 0.12", "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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "6 14 17 18 19 20 21 rings", "6 22 23 24 25 26 27 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 } } }