PC-Compounds ::= { { id { id cid 68353012 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 7, 11, 9, 17, 10, 23, 7, 12, 20, 40, 41, 7, 8, 13, 10, 24, 10, 14, 12, 15, 16, 14, 25, 26, 18, 27, 19, 28, 20, 21, 19, 29, 30, 22, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 2, lbottom 21, right 20, rtop 5, rbottom 22, 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, 39, 40, 41 }, conformers { { x { { 28754, 10, -4 }, { -36, 10, -1 }, { -25504, 10, -4 }, { 25592, 10, -4 }, { -55713, 10, -4 }, { 4972, 10, -4 }, { 19219, 10, -4 }, { -3528, 10, -4 }, { -22575, 10, -4 }, { -17302, 10, -4 }, { 4285, 10, -3 }, { 39158, 10, -4 }, { -3, 10, -2 }, { -14074, 10, -4 }, { 5621, 10, -3 }, { 49215, 10, -4 }, { -43918, 10, -4 }, { 65966, 10, -4 }, { 62536, 10, -4 }, { -53329, 10, -4 }, { -40695, 10, -4 }, { -62217, 10, -4 }, { -19316, 10, -4 }, { 1025, 10, -4 }, { 5762, 10, -4 }, { -18124, 10, -4 }, { 58962, 10, -4 }, { 46646, 10, -4 }, { 76369, 10, -4 }, { 7026, 10, -3 }, { -32512, 10, -4 }, { -49307, 10, -4 }, { -37734, 10, -4 }, { -62735, 10, -4 }, { -72363, 10, -4 }, { -58662, 10, -4 }, { -27318, 10, -4 }, { -12704, 10, -4 }, { -14265, 10, -4 }, { -50243, 10, -4 }, { -62956, 10, -4 } }, y { { -16873, 10, -4 }, { -9767, 10, -4 }, { 1536, 10, -3 }, { 8304, 10, -4 }, { 9485, 10, -4 }, { -4796, 10, -4 }, { -3119, 10, -4 }, { 6187, 10, -4 }, { -805, 10, -3 }, { 456, 10, -3 }, { -6942, 10, -4 }, { 6273, 10, -4 }, { -17406, 10, -4 }, { -19032, 10, -4 }, { -10584, 10, -4 }, { 16174, 10, -4 }, { -644, 10, -3 }, { -593, 10, -4 }, { 12619, 10, -4 }, { 3149, 10, -4 }, { -14068, 10, -4 }, { 7665, 10, -4 }, { 27892, 10, -4 }, { 15782, 10, -4 }, { -26303, 10, -4 }, { -28868, 10, -4 }, { -20879, 10, -4 }, { 26525, 10, -4 }, { -3198, 10, -4 }, { 20255, 10, -4 }, { -9296, 10, -4 }, { -14916, 10, -4 }, { -24337, 10, -4 }, { 18611, 10, -4 }, { 3795, 10, -4 }, { 451, 10, -3 }, { 35338, 10, -4 }, { 31079, 10, -4 }, { 27786, 10, -4 }, { 7055, 10, -4 }, { 16528, 10, -4 } }, z { { 2122, 10, -4 }, { -7401, 10, -4 }, { -1847, 10, -4 }, { -2504, 10, -4 }, { -9783, 10, -4 }, { -2946, 10, -4 }, { -1406, 10, -4 }, { -1649, 10, -4 }, { -5925, 10, -4 }, { -3139, 10, -4 }, { 2262, 10, -4 }, { -425, 10, -4 }, { -5732, 10, -4 }, { -722, 10, -3 }, { 4581, 10, -4 }, { -797, 10, -4 }, { 3513, 10, -4 }, { 4156, 10, -4 }, { 1504, 10, -4 }, { 2153, 10, -4 }, { 16024, 10, -4 }, { 13456, 10, -4 }, { 1003, 10, -4 }, { 569, 10, -4 }, { -7131, 10, -4 }, { -9443, 10, -4 }, { 6658, 10, -4 }, { -2861, 10, -4 }, { 5924, 10, -4 }, { 1213, 10, -4 }, { 21505, 10, -4 }, { 2271, 10, -3 }, { 13609, 10, -4 }, { 1373, 10, -3 }, { 12055, 10, -4 }, { 23296, 10, -4 }, { 1679, 10, -4 }, { -7127, 10, -4 }, { 10721, 10, -4 }, { -1795, 10, -3 }, { -10418, 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 "0412FBF400000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 79539, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40672, 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 18335976554589331440", "106641 1 18340775922907818747", "10906281 52 18272384086749563598", "11089746 13 17346875663042503714", "12107183 9 17760641465673812522", "12236239 1 18408600383729371862", "12390115 104 17988094278736409929", "12596602 18 17676486176886465184", "12616971 3 15502663731864147743", "12788726 201 17346326963996312496", "12916748 109 18411703171362351070", "13167372 99 18343022160121579496", "13533116 47 17604140429361536746", "13668630 136 12107787401979258096", "14251764 18 18342178886632968859", "14341114 176 18259988162883350498", "14790565 3 18342744022218692433", "15048467 5 17775007877675388627", "15183329 4 16988573390121732358", "15348495 7 17895480339838086432", "17349148 13 11746935382382727391", "19784866 170 18412268320302344951", "20281389 69 18341611542115704944", "20645477 56 18131348622448585710", "21150785 3 13110958730123843369", "21236236 1 18342456989807683761", "21267235 1 18409170987715460726", "23198884 109 15554450699525187223", "23402539 116 18272362105238824711", "23559900 14 18260824933944663680", "26918003 58 17967816059047350091", "300161 21 18060133271729589806", "350125 39 18412262839702795480", "3545911 37 18412824681897026244", "4073 2 17822015345764272426", "4214541 1 18411132524912158756", "4340502 62 17385444306442314882", "465052 167 11891335340007357298", "5104073 3 18337101393296425754", "542803 24 17203610402187794034", "59755656 215 18411983525310854518", "7226269 152 17846502530265551001" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45548, 10, -2 }, { 1618, 10, -2 }, { 206, 10, -2 }, { 95, 10, -2 }, { 579, 10, -2 }, { 53, 10, -2 }, { 2, 10, -1 }, { 348, 10, -2 }, { 398, 10, -2 }, { -27, 10, -2 }, { -5, 10, -2 }, { -115, 10, -2 }, { -18, 10, -2 }, { -7, 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 { 979401, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2541, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 8, 23, 16, 29, 19, 21, 40, 35, 39, 5, 30, 38, 9, 24, 22, 25, 20, 36, 15, 17, 12, 28, 31, 4, 27, 2, 18, 37, 34, 3, 11, 33, 14, 32, 13, 26, 1, 6, 10, 7 } } } } }, 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 -0.08", "10 0.08", "11 0.04", "12 0.23", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.06", "18 -0.15", "19 -0.15", "2 -0.16", "20 -0.04", "21 0.14", "22 0.14", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "4 -0.57", "40 0.4", "41 0.4", "5 -0.9", "6 0.05", "7 0.33", "8 -0.15", "9 0.08" } }, { 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 { 4, 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 cation", "1 5 donor", "5 1 4 7 11 12 rings", "6 11 12 15 16 18 19 rings", "6 6 8 9 10 13 14 rings" } } }, count { heavy-atom 23, 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 3 } } }