PC-Compounds ::= { { id { id cid 6445562 }, 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 { cl, f, o, o, n, n, n, 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 29, 29, 30, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 28, 31, 15, 21, 20, 12, 19, 36, 13, 20, 37, 11, 18, 22, 32, 33, 27, 11, 12, 14, 16, 17, 14, 15, 34, 16, 35, 18, 27, 38, 23, 24, 25, 30, 39, 40, 26, 41, 42, 28, 43, 29, 44, 26, 45, 46, 31, 31, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, triple, single, single, double, double, double, single, double, single, single, single, single, single, single, double, 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 } }, stereo { planar { left 25, ltop 20, lbottom 45, right 26, rtop 46, rbottom 22, parity opposite, type planar } }, 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 { { 25915, 10, -4 }, { 21108, 10, -4 }, { -15738, 10, -4 }, { -18756, 10, -4 }, { 24217, 10, -4 }, { -21377, 10, -4 }, { 30889, 10, -4 }, { -65468, 10, -4 }, { 60017, 10, -4 }, { 15547, 10, -4 }, { 18306, 10, -4 }, { 2636, 10, -3 }, { -8264, 10, -4 }, { 229, 10, -3 }, { -5621, 10, -4 }, { 7561, 10, -4 }, { 39338, 10, -4 }, { 41044, 10, -4 }, { 23436, 10, -4 }, { -25728, 10, -4 }, { -16982, 10, -4 }, { -61572, 10, -4 }, { 24886, 10, -4 }, { 21198, 10, -4 }, { -40605, 10, -4 }, { -46686, 10, -4 }, { 50748, 10, -4 }, { 2411, 10, -3 }, { 20418, 10, -4 }, { -31522, 10, -4 }, { 21876, 10, -4 }, { -79969, 10, -4 }, { -60975, 10, -4 }, { 712, 10, -4 }, { 9545, 10, -4 }, { 22987, 10, -4 }, { -28487, 10, -4 }, { 50909, 10, -4 }, { -13502, 10, -4 }, { -10924, 10, -4 }, { -66576, 10, -4 }, { -64759, 10, -4 }, { 26626, 10, -4 }, { 20042, 10, -4 }, { -46357, 10, -4 }, { -40846, 10, -4 }, { 18679, 10, -4 }, { -32829, 10, -4 }, { -35252, 10, -4 }, { -37721, 10, -4 }, { -82839, 10, -4 }, { -85415, 10, -4 }, { -83332, 10, -4 }, { -50056, 10, -4 }, { -64754, 10, -4 }, { -64449, 10, -4 } }, y { { -34358, 10, -4 }, { -55947, 10, -4 }, { 39404, 10, -4 }, { -7192, 10, -4 }, { -5441, 10, -4 }, { 14124, 10, -4 }, { 32654, 10, -4 }, { -24118, 10, -4 }, { -1511, 10, -4 }, { 15298, 10, -4 }, { 28017, 10, -4 }, { 7438, 10, -4 }, { 1879, 10, -3 }, { 10776, 10, -4 }, { 31327, 10, -4 }, { 35821, 10, -4 }, { 12189, 10, -4 }, { 24755, 10, -4 }, { -18209, 10, -4 }, { 1841, 10, -4 }, { 52117, 10, -4 }, { -12252, 10, -4 }, { -19819, 10, -4 }, { -29437, 10, -4 }, { 64, 10, -3 }, { -10437, 10, -4 }, { 463, 10, -3 }, { -32518, 10, -4 }, { -42135, 10, -4 }, { 56326, 10, -4 }, { -43676, 10, -4 }, { -26017, 10, -4 }, { -23082, 10, -4 }, { 1007, 10, -4 }, { 45621, 10, -4 }, { -5215, 10, -4 }, { 206, 10, -2 }, { 29127, 10, -4 }, { 5169, 10, -3 }, { 5943, 10, -3 }, { -3284, 10, -4 }, { -13363, 10, -4 }, { -11204, 10, -4 }, { -28392, 10, -4 }, { 8895, 10, -4 }, { -18632, 10, -4 }, { -50823, 10, -4 }, { 66114, 10, -4 }, { 56816, 10, -4 }, { 49009, 10, -4 }, { -3521, 10, -3 }, { -17641, 10, -4 }, { -27138, 10, -4 }, { -23235, 10, -4 }, { -14048, 10, -4 }, { -31742, 10, -4 } }, z { { -30401, 10, -4 }, { -10659, 10, -4 }, { -10639, 10, -4 }, { 9786, 10, -4 }, { 11916, 10, -4 }, { 177, 10, -4 }, { -4493, 10, -4 }, { 1661, 10, -4 }, { 12612, 10, -4 }, { 2153, 10, -4 }, { -3291, 10, -4 }, { 6362, 10, -4 }, { -997, 10, -4 }, { 3262, 10, -4 }, { -637, 10, -3 }, { -7471, 10, -4 }, { 5134, 10, -4 }, { -312, 10, -4 }, { 6159, 10, -4 }, { 5319, 10, -4 }, { -4303, 10, -4 }, { 9208, 10, -4 }, { -7659, 10, -4 }, { 14195, 10, -4 }, { 484, 10, -3 }, { 9317, 10, -4 }, { 9261, 10, -4 }, { -13379, 10, -4 }, { 8475, 10, -4 }, { -4508, 10, -4 }, { -5312, 10, -4 }, { 2187, 10, -4 }, { -12229, 10, -4 }, { 7556, 10, -4 }, { -11783, 10, -4 }, { 21998, 10, -4 }, { -3165, 10, -4 }, { -158, 10, -3 }, { 6094, 10, -4 }, { -9763, 10, -4 }, { 5313, 10, -4 }, { 19651, 10, -4 }, { -14067, 10, -4 }, { 24955, 10, -4 }, { 779, 10, -4 }, { 13443, 10, -4 }, { 14753, 10, -4 }, { 191, 10, -4 }, { -14791, 10, -4 }, { 778, 10, -4 }, { -3039, 10, -4 }, { -2322, 10, -4 }, { 12556, 10, -4 }, { -13042, 10, -4 }, { -17161, 10, -4 }, { -17992, 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 "006259FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1155772, 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 { 55853, 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 { "102385 1 18265618684467578949", "11421498 54 17846788403214848752", "12202916 173 18187638158671396442", "1361 2 18338801251036647059", "14068700 686 18411130325604729264", "14117953 113 18338797926225622615", "14863182 85 18336275646851827628", "15484559 13 18193565694480949143", "18681886 176 17977101593362673617", "19301679 30 18408328774725050745", "20028762 73 18342459300325716746", "20771845 140 17846779658630317314", "20775438 99 17761745413343656316", "21197605 99 18194405721623702035", "23559900 14 17618774766118508754", "255183 313 18055604383872922954", "3882209 13 17394122640173098891", "394071 54 18338529633310691483", "5309563 4 18408601483072330937" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63708, 10, -2 }, { 1318, 10, -2 }, { 84, 10, -1 }, { 148, 10, -2 }, { 2685, 10, -2 }, { 249, 10, -2 }, { 84, 10, -2 }, { -1113, 10, -2 }, { -262, 10, -2 }, { 6, 10, -2 }, { 374, 10, -2 }, { -112, 10, -2 }, { -167, 10, -2 }, { 172, 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 { 1353624, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3571, 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, 15, 34, 5, 10, 27, 28, 2, 4, 29, 19, 21, 25, 8, 30, 36, 22, 35, 20, 32, 26, 14, 18, 23, 24, 9, 7, 16, 3, 12, 17, 33, 31, 6, 11, 13 } } } } }, 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 -0.18", "11 0.31", "12 0.1", "13 0.12", "14 -0.15", "15 0.08", "16 -0.15", "17 0.07", "18 0.16", "19 0.1", "2 -0.19", "20 0.62", "21 0.28", "22 0.41", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.29", "27 0.48", "28 0.18", "29 -0.15", "3 -0.36", "31 0.19", "32 0.27", "33 0.27", "34 0.15", "35 0.15", "36 0.4", "37 0.37", "38 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.6", "6 -0.55", "7 -0.62", "8 -0.81", "9 -0.56" } }, { 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 { 9, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 cation", "1 9 acceptor", "6 10 11 13 14 15 16 rings", "6 19 23 24 28 29 31 rings", "6 7 10 11 12 17 18 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }