PC-Compounds ::= { { id { id cid 70580365 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, n, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28 }, aid2 { 12, 15, 13, 35, 14, 36, 16, 25, 12, 17, 18, 17, 20, 37, 17, 19, 18, 27, 23, 27, 23, 54, 55, 28, 56, 57, 13, 29, 14, 30, 15, 31, 16, 32, 33, 34, 19, 23, 21, 38, 39, 22, 40, 41, 24, 42, 43, 26, 44, 45, 46, 47, 48, 28, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 5, bottom 13, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 14, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 15, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 16, below 32, 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 }, conformers { { x { { -23395, 10, -4 }, { 10454, 10, -4 }, { -6952, 10, -4 }, { -46433, 10, -4 }, { -7783, 10, -4 }, { 1259, 10, -3 }, { 928, 10, -4 }, { -27644, 10, -4 }, { -29111, 10, -4 }, { -1264, 10, -3 }, { 72177, 10, -4 }, { -9466, 10, -4 }, { -3439, 10, -4 }, { -1152, 10, -3 }, { -25399, 10, -4 }, { -33836, 10, -4 }, { 2408, 10, -4 }, { -16305, 10, -4 }, { -10726, 10, -4 }, { 23757, 10, -4 }, { 34323, 10, -4 }, { 39952, 10, -4 }, { -17574, 10, -4 }, { 50414, 10, -4 }, { -54873, 10, -4 }, { 5667, 10, -3 }, { -33366, 10, -4 }, { 66791, 10, -4 }, { -5123, 10, -4 }, { -5124, 10, -4 }, { -11049, 10, -4 }, { -30893, 10, -4 }, { -29001, 10, -4 }, { -35276, 10, -4 }, { 13234, 10, -4 }, { -12637, 10, -4 }, { 12867, 10, -4 }, { 20394, 10, -4 }, { 28151, 10, -4 }, { 42498, 10, -4 }, { 30079, 10, -4 }, { 31922, 10, -4 }, { 44471, 10, -4 }, { 4577, 10, -3 }, { 5839, 10, -3 }, { -64329, 10, -4 }, { -50296, 10, -4 }, { -56925, 10, -4 }, { 48602, 10, -4 }, { 61529, 10, -4 }, { -42633, 10, -4 }, { 75023, 10, -4 }, { 61984, 10, -4 }, { -4032, 10, -4 }, { -17797, 10, -4 }, { 79283, 10, -4 }, { 769, 10, -2 } }, y { { 14431, 10, -4 }, { 21759, 10, -4 }, { 39839, 10, -4 }, { 19447, 10, -4 }, { -3952, 10, -4 }, { -6849, 10, -4 }, { -24472, 10, -4 }, { -7762, 10, -4 }, { -31022, 10, -4 }, { -47365, 10, -4 }, { 19329, 10, -4 }, { 10764, 10, -4 }, { 19728, 10, -4 }, { 32449, 10, -4 }, { 2705, 10, -3 }, { 24524, 10, -4 }, { -1211, 10, -3 }, { -11626, 10, -4 }, { -24311, 10, -4 }, { -14577, 10, -4 }, { -16285, 10, -4 }, { -2908, 10, -4 }, { -34213, 10, -4 }, { -5032, 10, -4 }, { 16845, 10, -4 }, { 8023, 10, -4 }, { -18185, 10, -4 }, { 648, 10, -3 }, { 12444, 10, -4 }, { 15435, 10, -4 }, { 39031, 10, -4 }, { 33487, 10, -4 }, { 17311, 10, -4 }, { 33918, 10, -4 }, { 28356, 10, -4 }, { 47685, 10, -4 }, { 306, 10, -3 }, { -24385, 10, -4 }, { -9429, 10, -4 }, { -22417, 10, -4 }, { -21791, 10, -4 }, { 3395, 10, -4 }, { 2494, 10, -4 }, { -10261, 10, -4 }, { -11553, 10, -4 }, { 12808, 10, -4 }, { 9472, 10, -4 }, { 26098, 10, -4 }, { 14683, 10, -4 }, { 13054, 10, -4 }, { -15991, 10, -4 }, { 19, 10, -4 }, { 1621, 10, -4 }, { -49772, 10, -4 }, { -54383, 10, -4 }, { 17807, 10, -4 }, { 23846, 10, -4 } }, z { { 10933, 10, -4 }, { 1008, 10, -4 }, { 12296, 10, -4 }, { -4208, 10, -4 }, { 7178, 10, -4 }, { 19124, 10, -4 }, { 7041, 10, -4 }, { -6277, 10, -4 }, { -13521, 10, -4 }, { -7669, 10, -4 }, { -23489, 10, -4 }, { 10132, 10, -4 }, { -636, 10, -4 }, { 978, 10, -4 }, { 4181, 10, -4 }, { -8239, 10, -4 }, { 11328, 10, -4 }, { -239, 10, -4 }, { -202, 10, -4 }, { 24005, 10, -4 }, { 13122, 10, -4 }, { 8195, 10, -4 }, { -7175, 10, -4 }, { -2777, 10, -4 }, { -15364, 10, -4 }, { -783, 10, -3 }, { -1269, 10, -3 }, { -19204, 10, -4 }, { 20039, 10, -4 }, { -10587, 10, -4 }, { -7745, 10, -4 }, { 11145, 10, -4 }, { -14908, 10, -4 }, { -13705, 10, -4 }, { -5572, 10, -4 }, { 13133, 10, -4 }, { 21339, 10, -4 }, { 27567, 10, -4 }, { 32626, 10, -4 }, { 17103, 10, -4 }, { 4635, 10, -4 }, { 4223, 10, -4 }, { 16599, 10, -4 }, { -1123, 10, -3 }, { 989, 10, -4 }, { -11651, 10, -4 }, { -22027, 10, -4 }, { -20833, 10, -4 }, { -11164, 10, -4 }, { 634, 10, -4 }, { -17883, 10, -4 }, { -15959, 10, -4 }, { -27762, 10, -4 }, { -2944, 10, -4 }, { -12802, 10, -4 }, { -30633, 10, -4 }, { -15669, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434F88D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 546547, 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 { 86421, 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 { "10871710 139 18334298673458037770", "10906281 52 18120939400446801601", "1100329 8 18268968978544603385", "11049842 53 18125991669113881666", "12788726 201 18409726287910355810", "13257819 37 18342457002312517959", "13911987 19 18338228250923219165", "14251757 5 18412260670432996822", "14790565 3 18198332949741122473", "14840074 17 18189056408628582541", "15021287 119 17608078777070327794", "15575132 122 18334581226133962078", "15685185 35 17460049576723458284", "17492 54 18263627490980137837", "19591789 44 17623830345999847067", "20101258 96 18048324628205741531", "20642791 239 18042392707059686663", "20642791 35 18266169711443249194", "20771845 171 17975114467393910351", "22620623 9 17988911297485403190", "22907989 373 18339909438165759270", "23557571 272 17986369261441440906", "23559900 14 18201151157036121000", "255183 451 17551510376563011983", "312425 83 18268731441447444966", "6034566 193 17096104579261601404", "6287921 2 17405421105484322193", "7288768 16 16733563684156388104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51788, 10, -2 }, { 1167, 10, -2 }, { 508, 10, -2 }, { 185, 10, -2 }, { 2192, 10, -2 }, { 166, 10, -2 }, { 2, 10, -2 }, { -732, 10, -2 }, { 976, 10, -2 }, { -499, 10, -2 }, { 84, 10, -2 }, { 211, 10, -2 }, { 5, 10, -2 }, { -302, 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 { 107344, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2925, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 52, 64, 42, 95, 68, 32, 25, 81, 96, 56, 92, 73, 74, 58, 45, 20, 33, 82, 100, 110, 12, 63, 78, 51, 31, 84, 14, 103, 106, 69, 28, 108, 86, 46, 18, 21, 38, 57, 72, 102, 87, 109, 16, 77, 88, 10, 62, 40, 83, 35, 67, 19, 98, 8, 22, 94, 11, 65, 36, 89, 17, 91, 26, 99, 105, 55, 47, 79, 48, 5, 93, 76, 34, 24, 37, 59, 71, 29, 104, 107, 27, 60, 90, 4, 15, 66, 53, 7, 61, 50, 39, 9, 41, 13, 101, 80, 44, 30, 85, 70, 6, 43, 3, 97, 75, 49, 23, 2, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.56", "10 -0.9", "11 -0.99", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "17 0.27", "18 0.11", "19 0.23", "2 -0.68", "20 0.37", "23 0.41", "25 0.28", "27 0.47", "28 0.27", "3 -0.68", "35 0.4", "36 0.4", "37 0.4", "4 -0.56", "5 0.05", "51 0.15", "54 0.4", "55 0.4", "56 0.36", "57 0.36", "6 -0.85", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 11, 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 { "17", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 donor", "3 8 9 27 cation", "4 21 22 24 26 hydrophobe", "4 5 6 7 17 cation", "5 1 12 13 14 15 rings", "5 5 7 17 18 19 rings", "6 8 9 18 19 23 27 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }