PC-Compounds ::= { { id { id cid 25978868 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 8, 11, 18, 38, 18, 8, 12, 24, 7, 8, 10, 9, 25, 26, 18, 27, 28, 13, 29, 12, 14, 15, 16, 17, 19, 30, 20, 31, 21, 32, 22, 33, 20, 34, 35, 23, 24, 23, 36, 37 }, order { single, single, single, single, double, double, single, triple, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 7, lbottom 8, right 10, rtop 13, rbottom 29, parity same, 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 }, conformers { { x { { 24215, 10, -4 }, { -12944, 10, -4 }, { -12758, 10, -4 }, { 24603, 10, -4 }, { -58614, 10, -4 }, { 2145, 10, -4 }, { -3098, 10, -4 }, { 16749, 10, -4 }, { -607, 10, -3 }, { -6277, 10, -4 }, { 39452, 10, -4 }, { 37657, 10, -4 }, { -20854, 10, -4 }, { 52082, 10, -4 }, { 48921, 10, -4 }, { -29227, 10, -4 }, { -26321, 10, -4 }, { -10844, 10, -4 }, { 63061, 10, -4 }, { 61524, 10, -4 }, { -43065, 10, -4 }, { -4016, 10, -3 }, { -48531, 10, -4 }, { -51646, 10, -4 }, { -12078, 10, -4 }, { 4246, 10, -4 }, { -13859, 10, -4 }, { 2956, 10, -4 }, { -2645, 10, -4 }, { 53357, 10, -4 }, { 47833, 10, -4 }, { -24964, 10, -4 }, { -19924, 10, -4 }, { 72927, 10, -4 }, { 70179, 10, -4 }, { -44416, 10, -4 }, { -59297, 10, -4 }, { -1611, 10, -3 } }, y { { 19114, 10, -4 }, { -42834, 10, -4 }, { -35079, 10, -4 }, { -6383, 10, -4 }, { 669, 10, -4 }, { 2979, 10, -4 }, { -10102, 10, -4 }, { 3766, 10, -4 }, { -20285, 10, -4 }, { 13097, 10, -4 }, { 11846, 10, -4 }, { -1906, 10, -4 }, { 1323, 10, -3 }, { 1788, 10, -3 }, { -9879, 10, -4 }, { 8782, 10, -4 }, { 17819, 10, -4 }, { -33296, 10, -4 }, { 9763, 10, -4 }, { -3939, 10, -4 }, { 892, 10, -3 }, { 1796, 10, -3 }, { 13509, 10, -4 }, { 4367, 10, -4 }, { -8498, 10, -4 }, { -14244, 10, -4 }, { -16587, 10, -4 }, { -22371, 10, -4 }, { 22384, 10, -4 }, { 28571, 10, -4 }, { -20594, 10, -4 }, { 5237, 10, -4 }, { 21317, 10, -4 }, { 14234, 10, -4 }, { -10093, 10, -4 }, { 21533, 10, -4 }, { 1368, 10, -3 }, { -51238, 10, -4 } }, z { { -2948, 10, -4 }, { 4888, 10, -4 }, { -16482, 10, -4 }, { 922, 10, -4 }, { 24533, 10, -4 }, { -4047, 10, -4 }, { -9591, 10, -4 }, { -1842, 10, -4 }, { 1402, 10, -4 }, { -1105, 10, -4 }, { 562, 10, -4 }, { 2328, 10, -4 }, { -294, 10, -3 }, { 1671, 10, -4 }, { 5311, 10, -4 }, { 7292, 10, -4 }, { -14927, 10, -4 }, { -4524, 10, -4 }, { 463, 10, -3 }, { 643, 10, -3 }, { 5539, 10, -4 }, { -16678, 10, -4 }, { -6447, 10, -4 }, { 16021, 10, -4 }, { -15687, 10, -4 }, { -16642, 10, -4 }, { 8141, 10, -4 }, { 7247, 10, -4 }, { 3239, 10, -4 }, { 278, 10, -4 }, { 6737, 10, -4 }, { 16662, 10, -4 }, { -22992, 10, -4 }, { 5533, 10, -4 }, { 8727, 10, -4 }, { -2601, 10, -3 }, { -7964, 10, -4 }, { 941, 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 "018C67F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 575228, 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 { 40726, 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 { "10 15 18041273353506429984", "10906281 52 17775294880344087452", "11488393 25 18052542071426587211", "11524674 6 18272092699494950079", "12236239 1 17489863813188186268", "12516196 113 8790591620195138317", "12597179 24 17989210334810325838", "13052359 8 18410006676038787967", "13140716 1 18269833284820527528", "13533116 47 17489306322960695710", "13583140 156 17023168427640125525", "14866123 147 18336822082508971850", "15042514 8 18335985388640694071", "15295992 7 17489302048745602216", "17138139 8 17698682039987089247", "19141452 34 18335976537166622004", "20197701 30 18334570196695031575", "204376 136 18412540981678915445", "21033648 29 18266437876623271288", "21033650 10 16772696359345766272", "21202864 24 18410577327016062487", "21236236 1 18270675480272132559", "21267235 1 18336551513424175792", "21623969 137 18409453561365055273", "22224240 67 18343026584380798297", "23558518 356 17826228777332305872", "23559900 14 17684637736930216171", "23569943 247 17129594432012786614", "255183 313 18341056306493545235", "3545911 37 18411135836532585788", "474229 33 18410290303078521743", "5104073 3 18267851956667276656", "59755656 520 18131073731329731110", "633830 44 17915746379384847589", "6669772 16 18270681965815609902" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47606, 10, -2 }, { 1391, 10, -2 }, { 332, 10, -2 }, { 138, 10, -2 }, { 891, 10, -2 }, { 503, 10, -2 }, { -27, 10, -2 }, { -617, 10, -2 }, { -577, 10, -2 }, { -178, 10, -2 }, { 109, 10, -2 }, { -269, 10, -2 }, { 2, 10, -2 }, { 4, 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 { 1020027, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2632, 10, -1 } } } } }, 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, 54, 9, 27, 18, 32, 22, 43, 45, 66, 49, 19, 23, 55, 40, 51, 61, 46, 53, 36, 15, 60, 13, 21, 34, 58, 56, 57, 39, 26, 35, 29, 20, 33, 42, 52, 31, 37, 48, 63, 38, 62, 16, 30, 64, 59, 24, 41, 17, 47, 8, 50, 7, 25, 28, 10, 3, 11, 14, 65, 12, 5, 44, 6, 4, 2 } } } } }, 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 -0.08", "10 -0.18", "11 0.04", "12 0.23", "13 0.03", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.66", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.07", "22 -0.15", "23 -0.15", "24 0.48", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "4 -0.57", "5 -0.56", "6 -0.09", "7 0.14", "8 0.33", "9 0.06" } }, { 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 { 5, 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", "3 2 3 18 anion", "5 1 4 8 11 12 rings", "6 11 12 14 15 19 20 rings", "6 13 16 17 21 22 23 rings" } } }, count { heavy-atom 24, 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 1 } } }