PC-Compound ::= { id { id cid 6148836 }, 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 }, element { br, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16 }, aid2 { 17, 9, 11, 5, 7, 11, 25, 7, 9, 18, 19, 10, 11, 12, 13, 14, 20, 21, 22, 15, 23, 16, 24, 26, 27, 28, 17, 29, 17, 30 }, order { single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 7, rtop 10, rbottom 6, 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 }, conformers { { x { { 63042, 10, -4 }, { -42743, 10, -4 }, { 3071, 10, -4 }, { -17147, 10, -4 }, { -4273, 10, -4 }, { -40494, 10, -4 }, { -26065, 10, -4 }, { 1931, 10, -3 }, { -4804, 10, -3 }, { -2327, 10, -3 }, { 5329, 10, -4 }, { 29641, 10, -4 }, { 2151, 10, -3 }, { -62531, 10, -4 }, { 42765, 10, -4 }, { 34634, 10, -4 }, { 45261, 10, -4 }, { -4066, 10, -3 }, { -45703, 10, -4 }, { -18452, 10, -4 }, { -32569, 10, -4 }, { -16793, 10, -4 }, { 27862, 10, -4 }, { 13544, 10, -4 }, { -2116, 10, -4 }, { -63309, 10, -4 }, { -67964, 10, -4 }, { -66934, 10, -4 }, { 50933, 10, -4 }, { 36416, 10, -4 } }, y { { -10807, 10, -4 }, { -4332, 10, -4 }, { 21678, 10, -4 }, { 4269, 10, -4 }, { 262, 10, -4 }, { -2, 10, -2 }, { -474, 10, -3 }, { 4773, 10, -4 }, { -814, 10, -4 }, { -19441, 10, -4 }, { 9746, 10, -4 }, { 13509, 10, -4 }, { -8427, 10, -4 }, { 3264, 10, -4 }, { 8833, 10, -4 }, { -13102, 10, -4 }, { -4471, 10, -4 }, { 1018, 10, -3 }, { -6396, 10, -4 }, { -23616, 10, -4 }, { -24919, 10, -4 }, { -20741, 10, -4 }, { 2388, 10, -3 }, { -15368, 10, -4 }, { -9411, 10, -4 }, { 13661, 10, -4 }, { -3275, 10, -4 }, { 2351, 10, -4 }, { 15684, 10, -4 }, { -23479, 10, -4 } }, z { { 2523, 10, -4 }, { 15313, 10, -4 }, { 1335, 10, -4 }, { -4528, 10, -4 }, { -3525, 10, -4 }, { -8323, 10, -4 }, { -7355, 10, -4 }, { 228, 10, -4 }, { 4782, 10, -4 }, { -9469, 10, -4 }, { -52, 10, -3 }, { -2459, 10, -4 }, { 3574, 10, -4 }, { 4331, 10, -4 }, { -1767, 10, -4 }, { 4267, 10, -4 }, { 1595, 10, -4 }, { -11831, 10, -4 }, { -15692, 10, -4 }, { -584, 10, -4 }, { -11209, 10, -4 }, { -18182, 10, -4 }, { -5142, 10, -4 }, { 6043, 10, -4 }, { -5592, 10, -4 }, { 1057, 10, -4 }, { -2535, 10, -4 }, { 14299, 10, -4 }, { -3891, 10, -4 }, { 697, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005DD2E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 412436, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30452, 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 { "11089746 13 16845566517807931177", "11128504 68 13118289182520090518", "11287383 113 16588027935061823660", "12236239 1 18131913779946488833", "12553582 1 18337938035392161414", "12596602 18 17775000236744290795", "12616971 3 18410006667648930310", "128620 24 11746929893709727395", "13533116 47 15410624622904489654", "13760787 5 18410287042723707572", "14123238 8 13406792224770581766", "14123256 10 11386370339568288055", "1420 363 17748828505733769258", "14251764 18 18060415850117107415", "14252887 29 18271811194353098758", "14350574 20 17821729421090295990", "14386348 63 17458067066599586051", "14455015 7 18040719151562009738", "15196674 1 18339356482796576870", "15242433 33 18411699910923108302", "15375462 189 18335693949228937642", "15527383 91 18272087205883528168", "15537594 2 18335416855340986490", "17834076 25 16917348130121731335", "17844677 252 17458629999299642717", "19141452 34 18273492398860528159", "19489759 90 15626223511836178315", "200 152 18335416846987818192", "20281475 54 18339636857907887701", "20645477 70 18335695022913031798", "21150785 3 15574722370549669778", "21267235 1 18408889499658558934", "2297311 6 16298387946622748319", "23035841 295 18413387618987060382", "23402539 116 17418369199795866997", "23557571 272 15285634365725398335", "23559900 14 18340476872729708200", "26918003 58 18186803582079654801", "300161 21 18059569221742255748", "3268164 11 13117990120090315151", "351380 3 18335415755945091506", "4325135 7 12251902590197655235", "4463277 17 18411698781774198004", "5104073 3 18270674402150867554", "5207 217 8934991573324314341", "5385378 56 17202502013311361119", "57003041 33 9223231849517951211", "7495541 125 15574718031804266244", "8863177 126 17895767325400678755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33409, 10, -2 }, { 1446, 10, -2 }, { 157, 10, -2 }, { 91, 10, -2 }, { 432, 10, -2 }, { 9, 10, -2 }, { -9, 10, -2 }, { -304, 10, -2 }, { -269, 10, -2 }, { -88, 10, -2 }, { 16, 10, -2 }, { 88, 10, -2 }, { -18, 10, -2 }, { -59, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 669748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2009, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 31, 28, 27, 3, 34, 32, 30, 35, 33, 21, 25, 22, 29, 4, 23, 19, 13, 14, 20, 15, 26, 2, 6, 12, 17, 9, 16, 8, 18, 5, 11, 10, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.11", "10 0.06", "11 0.54", "12 -0.15", "13 -0.15", "14 0.06", "15 -0.15", "16 -0.15", "17 0.11", "2 -0.57", "23 0.15", "24 0.15", "25 0.37", "29 0.15", "3 -0.57", "30 0.15", "4 -0.51", "5 -0.37", "6 0.12", "7 0.33", "8 0.09", "9 0.45" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 8 12 13 15 16 17 rings" } } }, count { heavy-atom 17, 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 16 } }