PC-Compound ::= { id { id cid 360404 }, 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 }, element { s, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 27, 27, 28 }, aid2 { 5, 7, 8, 16, 14, 15, 19, 37, 21, 38, 39, 24, 40, 26, 11, 12, 13, 14, 17, 15, 18, 16, 20, 19, 21, 22, 23, 29, 25, 30, 24, 27, 31, 26, 28, 32, 24, 33, 26, 34, 28, 35, 36 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 21778, 10, -4 }, { -23604, 10, -4 }, { -43185, 10, -4 }, { -30785, 10, -4 }, { 1916, 10, -3 }, { -3759, 10, -3 }, { 33153, 10, -4 }, { 907, 10, -3 }, { -10896, 10, -4 }, { 3746, 10, -4 }, { -6931, 10, -4 }, { 143, 10, -4 }, { 17787, 10, -4 }, { -2007, 10, -3 }, { -13892, 10, -4 }, { 26662, 10, -4 }, { -4326, 10, -4 }, { 9919, 10, -4 }, { -30402, 10, -4 }, { 21982, 10, -4 }, { -1763, 10, -3 }, { 39927, 10, -4 }, { -14613, 10, -4 }, { -27658, 10, -4 }, { 6437, 10, -4 }, { -7648, 10, -4 }, { 35247, 10, -4 }, { 44218, 10, -4 }, { 5722, 10, -4 }, { 2039, 10, -3 }, { 15122, 10, -4 }, { 47191, 10, -4 }, { -12263, 10, -4 }, { 13775, 10, -4 }, { 38589, 10, -4 }, { 54547, 10, -4 }, { -43207, 10, -4 }, { -36007, 10, -4 }, { 27011, 10, -4 }, { -33795, 10, -4 } }, y { { 56, 10, -2 }, { -5817, 10, -4 }, { 12503, 10, -4 }, { -32021, 10, -4 }, { -10329, 10, -4 }, { 39509, 10, -4 }, { 9402, 10, -4 }, { 1254, 10, -3 }, { -51291, 10, -4 }, { 1149, 10, -4 }, { 11383, 10, -4 }, { -11932, 10, -4 }, { 4645, 10, -4 }, { 7352, 10, -4 }, { -15672, 10, -4 }, { 6837, 10, -4 }, { 25152, 10, -4 }, { -22831, 10, -4 }, { 1668, 10, -3 }, { 5705, 10, -4 }, { -28533, 10, -4 }, { 10138, 10, -4 }, { 34522, 10, -4 }, { 30285, 10, -4 }, { -35704, 10, -4 }, { -39506, 10, -4 }, { 9008, 10, -4 }, { 11225, 10, -4 }, { 28887, 10, -4 }, { -2067, 10, -3 }, { 4018, 10, -4 }, { 11907, 10, -4 }, { 45103, 10, -4 }, { -43632, 10, -4 }, { 9853, 10, -4 }, { 13789, 10, -4 }, { 2781, 10, -4 }, { -23827, 10, -4 }, { -16159, 10, -4 }, { 4841, 10, -3 } }, z { { 19837, 10, -4 }, { -147, 10, -4 }, { 236, 10, -3 }, { 2068, 10, -4 }, { 22316, 10, -4 }, { 347, 10, -4 }, { 28052, 10, -4 }, { 2101, 10, -3 }, { -45, 10, -3 }, { -4953, 10, -4 }, { -3593, 10, -4 }, { -3835, 10, -4 }, { -7415, 10, -4 }, { -1257, 10, -4 }, { -1367, 10, -4 }, { 305, 10, -3 }, { -4576, 10, -4 }, { -5005, 10, -4 }, { 74, 10, -4 }, { -20625, 10, -4 }, { -244, 10, -4 }, { 269, 10, -4 }, { -325, 10, -3 }, { -926, 10, -4 }, { -3922, 10, -4 }, { -1457, 10, -4 }, { -23405, 10, -4 }, { -12959, 10, -4 }, { -6388, 10, -4 }, { -6816, 10, -4 }, { -28889, 10, -4 }, { 8142, 10, -4 }, { -406, 10, -3 }, { -4812, 10, -4 }, { -33703, 10, -4 }, { -15128, 10, -4 }, { 2755, 10, -4 }, { 2607, 10, -4 }, { 21036, 10, -4 }, { -636, 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 "00057FD400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 843919, 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 { 6609, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18126876856918684545", "10319926 262 18270388517287378496", "10411042 1 17618515710386462398", "1100329 8 18050298260673481079", "11370993 70 18266183837917934884", "11578080 2 17414739840313432112", "11640471 11 17749116594965845524", "11725454 13 17273386496713217608", "12160290 23 18271795878441523663", "12553582 1 17976821209434418415", "12716301 132 18342451590853775642", "12788726 201 18044383952824745994", "13009979 54 17824797157443023394", "13134695 92 16904095458616191845", "13140716 1 18049734206754884281", "138480 1 17183914566646706359", "13965767 371 17896599492710795916", "14022347 108 17977389656771788407", "14790565 3 18193865784569289101", "14955137 171 17614310048345603827", "15230672 131 18264501594699113086", "16752209 62 18264764544289417703", "16945 1 18338528545892141732", "19591789 44 18266475216952131935", "20600515 1 17838037566294913907", "20642791 178 17758979020776612020", "22149856 69 17977955584483536753", "23366157 5 17682973084978780589", "23419403 2 17274273875484786664", "23526113 38 17703801297058117116", "23557571 272 18127982021192926836", "23559900 14 17614845107071256373", "3052486 1 18265048205298460589", "350125 39 17977114465474436037", "394222 165 17749967573963407832", "5265222 85 18339938086547079334", "57527295 17 17202220511947532308", "6442390 28 18340778056762863273", "7364860 26 17761778360106335757", "7808743 9 18410298033957149956", "81228 2 18127411378652229111", "84936 182 17911801275756108537", "9841814 1 17110431442772559323", "9981440 41 18336272232157759033" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53312, 10, -2 }, { 621, 10, -2 }, { 535, 10, -2 }, { 176, 10, -2 }, { 164, 10, -2 }, { 487, 10, -2 }, { -98, 10, -2 }, { -445, 10, -2 }, { 55, 10, -2 }, { -628, 10, -2 }, { 47, 10, -2 }, { 278, 10, -2 }, { -56, 10, -2 }, { -1, 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 { 1192314, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2822, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 1.49", "10 -0.06", "11 0.03", "13 0.03", "14 0.08", "15 0.08", "16 -0.01", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.16", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.14", "26 0.54", "27 -0.15", "28 -0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "38 0.45", "39 0.5", "4 -0.53", "40 0.45", "5 -0.68", "6 -0.53", "7 -0.65", "8 -0.65", "9 -0.57" } }, { 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 { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "13", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 5 7 8 anion", "6 11 14 17 19 23 24 rings", "6 12 15 18 21 25 26 rings", "6 13 16 20 22 27 28 rings", "6 2 10 11 12 14 15 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 38 } }