PC-Compounds ::= { { id { id cid 24789599 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 6, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 3, 4, 8, 18, 17, 19, 26, 31, 11, 11, 15, 16, 10, 17, 19, 25, 13, 14, 17, 32, 15, 33, 34, 16, 35, 36, 37, 38, 39, 40, 20, 21, 24, 22, 41, 23, 42, 25, 43, 25, 44, 26, 27, 28, 29, 45, 30, 46, 30, 47, 48, 49, 50, 51 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -39206, 10, -4 }, { 9946, 10, -4 }, { -47493, 10, -4 }, { -45028, 10, -4 }, { 12435, 10, -4 }, { 6985, 10, -4 }, { 4837, 10, -4 }, { -2907, 10, -3 }, { 17205, 10, -4 }, { 28256, 10, -4 }, { 1747, 10, -4 }, { -8073, 10, -4 }, { -15552, 10, -4 }, { -15464, 10, -4 }, { -21065, 10, -4 }, { -20951, 10, -4 }, { 6747, 10, -4 }, { -27103, 10, -4 }, { 23545, 10, -4 }, { -21136, 10, -4 }, { -23508, 10, -4 }, { -11573, 10, -4 }, { -13945, 10, -4 }, { 30391, 10, -4 }, { -7979, 10, -4 }, { 24672, 10, -4 }, { 42929, 10, -4 }, { 3149, 10, -3 }, { 49748, 10, -4 }, { 44027, 10, -4 }, { 12183, 10, -4 }, { -8146, 10, -4 }, { -9178, 10, -4 }, { -24069, 10, -4 }, { -904, 10, -3 }, { -23983, 10, -4 }, { -12727, 10, -4 }, { -27289, 10, -4 }, { -27096, 10, -4 }, { -12665, 10, -4 }, { -23759, 10, -4 }, { -28003, 10, -4 }, { -7122, 10, -4 }, { -11375, 10, -4 }, { 47561, 10, -4 }, { 27139, 10, -4 }, { 59509, 10, -4 }, { 49339, 10, -4 }, { 16551, 10, -4 }, { 17574, 10, -4 }, { 1782, 10, -4 } }, y { { -17, 10, -2 }, { -19268, 10, -4 }, { -705, 10, -4 }, { -1536, 10, -4 }, { 4433, 10, -4 }, { 45798, 10, -4 }, { 46491, 10, -4 }, { -15454, 10, -4 }, { -4032, 10, -3 }, { -32052, 10, -4 }, { 4172, 10, -3 }, { -35891, 10, -4 }, { -30271, 10, -4 }, { -32844, 10, -4 }, { -16169, 10, -4 }, { -18653, 10, -4 }, { -32431, 10, -4 }, { 11123, 10, -4 }, { -19865, 10, -4 }, { 15808, 10, -4 }, { 16575, 10, -4 }, { 25944, 10, -4 }, { 2671, 10, -3 }, { -7325, 10, -4 }, { 31394, 10, -4 }, { 4454, 10, -4 }, { -7004, 10, -4 }, { 16553, 10, -4 }, { 5095, 10, -4 }, { 16873, 10, -4 }, { 2517, 10, -4 }, { -46839, 10, -4 }, { -30597, 10, -4 }, { -36913, 10, -4 }, { -34968, 10, -4 }, { -39749, 10, -4 }, { -9127, 10, -4 }, { -13711, 10, -4 }, { -18038, 10, -4 }, { -11568, 10, -4 }, { 11683, 10, -4 }, { 13072, 10, -4 }, { 29333, 10, -4 }, { 30708, 10, -4 }, { -16065, 10, -4 }, { 25766, 10, -4 }, { 5348, 10, -4 }, { 26293, 10, -4 }, { -7143, 10, -4 }, { 10601, 10, -4 }, { 2689, 10, -4 } }, z { { -2556, 10, -4 }, { -608, 10, -4 }, { 926, 10, -3 }, { -15799, 10, -4 }, { 9082, 10, -4 }, { -10549, 10, -4 }, { 11288, 10, -4 }, { -112, 10, -3 }, { 1537, 10, -4 }, { 732, 10, -4 }, { 1, 10, -2 }, { 103, 10, -3 }, { 13256, 10, -4 }, { -12127, 10, -4 }, { 11418, 10, -4 }, { -13188, 10, -4 }, { 714, 10, -4 }, { -177, 10, -3 }, { -512, 10, -4 }, { -13475, 10, -4 }, { 10557, 10, -4 }, { -12855, 10, -4 }, { 11176, 10, -4 }, { -1747, 10, -4 }, { -529, 10, -4 }, { 306, 10, -3 }, { -7852, 10, -4 }, { 1761, 10, -4 }, { -915, 10, -3 }, { -4343, 10, -4 }, { 23206, 10, -4 }, { 214, 10, -3 }, { 22176, 10, -4 }, { 15277, 10, -4 }, { -20759, 10, -4 }, { -12821, 10, -4 }, { 10969, 10, -4 }, { 20081, 10, -4 }, { -22224, 10, -4 }, { -14171, 10, -4 }, { -23176, 10, -4 }, { 19804, 10, -4 }, { -22175, 10, -4 }, { 20952, 10, -4 }, { -11688, 10, -4 }, { 5522, 10, -4 }, { -13904, 10, -4 }, { -5343, 10, -4 }, { 25921, 10, -4 }, { 28248, 10, -4 }, { 26558, 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 "017A425F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 714647, 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 { 50849, 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 { "10429389 16 17984173442685146830", "10498660 4 18337385040920017159", "10675989 125 17975114466877751325", "1100329 8 18195815286887256765", "12156800 1 17262221007414186461", "12553582 1 18410566310266829177", "12788726 201 18336823091909993872", "12978246 48 18194116309520456642", "13122387 1 17977948977693570334", "13140716 1 17979082900958095905", "13402501 40 18410014380982945151", "1361 2 18410290346133819553", "14114211 80 18199488678000344851", "15210252 30 18335694005132259740", "17492 54 18187911929003869247", "19930381 70 18337393729928701945", "20764821 26 18266453209412820487", "20775438 99 16329315318489784134", "22113638 7 18339358673023831703", "23536364 44 17911545120265905078", "238 59 17759781681545056023", "238918 7 16543267109001479632", "35225 105 18338218384844802718", "463206 1 18338524156657650300", "469060 322 18045525215618961283", "57527585 103 15585961925441077578", "6287921 2 17902252026043054996", "70251023 43 17982148047625131903" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58668, 10, -2 }, { 749, 10, -2 }, { 617, 10, -2 }, { 144, 10, -2 }, { 3, 10, 0 }, { 186, 10, -2 }, { 26, 10, -2 }, { -13, 10, -2 }, { -182, 10, -2 }, { 3, 10, -1 }, { 4, 10, -2 }, { -61, 10, -2 }, { 26, 10, -2 }, { -6, 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 { 1257821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3256, 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 { 3, 74, 99, 115, 68, 103, 22, 44, 65, 62, 96, 94, 123, 7, 48, 5, 37, 60, 121, 20, 42, 56, 51, 90, 64, 104, 21, 13, 88, 119, 15, 118, 19, 73, 127, 14, 77, 28, 49, 69, 125, 109, 130, 6, 116, 18, 111, 95, 52, 24, 126, 117, 33, 113, 67, 84, 63, 16, 45, 54, 39, 57, 93, 36, 40, 4, 98, 9, 78, 32, 124, 112, 70, 31, 89, 75, 87, 34, 12, 91, 108, 71, 114, 25, 29, 97, 47, 82, 30, 100, 128, 10, 120, 61, 59, 102, 58, 80, 26, 76, 122, 41, 92, 35, 27, 105, 66, 72, 101, 86, 107, 11, 81, 43, 55, 17, 50, 110, 129, 85, 79, 23, 46, 83, 106, 131, 8, 2, 1, 38, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.45", "10 -0.34", "11 0.91", "12 0.18", "15 0.36", "16 0.36", "17 0.3", "18 -0.01", "19 0.43", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.05", "25 0.13", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.28", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "6 -0.52", "7 -0.52", "8 -0.85", "9 -0.34" } }, { 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 { 72, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "5 2 9 10 17 19 rings", "6 18 20 21 22 23 25 rings", "6 24 26 27 28 29 30 rings", "6 8 12 13 14 15 16 rings" } } }, count { heavy-atom 31, 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 1 } } }