PC-Compounds ::= { { id { id cid 5354447 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 14, 3, 6, 27, 8, 5, 8, 12, 13, 16, 7, 11, 10, 18, 14, 10, 15, 21, 22, 15, 23, 19, 24, 17, 25, 17, 26, 20, 28, 29, 30, 31, 32, 20, 33, 34, 35, 36, 37 }, order { double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 8, rtop 4, rbottom 14, parity any, 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 }, conformers { { x { { -347, 10, -4 }, { 9374, 10, -4 }, { -1414, 10, -4 }, { -25739, 10, -4 }, { -36731, 10, -4 }, { 22094, 10, -4 }, { 33156, 10, -4 }, { -12429, 10, -4 }, { 48423, 10, -4 }, { 46097, 10, -4 }, { 24867, 10, -4 }, { -27537, 10, -4 }, { -35231, 10, -4 }, { -11269, 10, -4 }, { 37808, 10, -4 }, { -49437, 10, -4 }, { -23473, 10, -4 }, { 3095, 10, -3 }, { -40245, 10, -4 }, { -51176, 10, -4 }, { 62258, 10, -4 }, { 54407, 10, -4 }, { 16851, 10, -4 }, { -1914, 10, -3 }, { -44121, 10, -4 }, { 3949, 10, -3 }, { 8574, 10, -4 }, { -58116, 10, -4 }, { -22604, 10, -4 }, { 40424, 10, -4 }, { 24958, 10, -4 }, { 26067, 10, -4 }, { -416, 10, -2 }, { -61053, 10, -4 }, { 69665, 10, -4 }, { 6441, 10, -3 }, { 63532, 10, -4 } }, y { { 21854, 10, -4 }, { 3942, 10, -4 }, { -4271, 10, -4 }, { -4744, 10, -4 }, { 321, 10, -3 }, { -134, 10, -4 }, { 8765, 10, -4 }, { 1685, 10, -4 }, { -897, 10, -3 }, { 442, 10, -3 }, { -13668, 10, -4 }, { -18377, 10, -4 }, { 17501, 10, -4 }, { 16421, 10, -4 }, { -18014, 10, -4 }, { -2652, 10, -4 }, { 23799, 10, -4 }, { 23162, 10, -4 }, { -24072, 10, -4 }, { -16234, 10, -4 }, { -13621, 10, -4 }, { 11432, 10, -4 }, { -21023, 10, -4 }, { -24678, 10, -4 }, { 23103, 10, -4 }, { -28467, 10, -4 }, { 12574, 10, -4 }, { 3288, 10, -4 }, { 34386, 10, -4 }, { 28635, 10, -4 }, { 28029, 10, -4 }, { 24255, 10, -4 }, { -34652, 10, -4 }, { -2069, 10, -3 }, { -8046, 10, -4 }, { -12255, 10, -4 }, { -2421, 10, -3 } }, z { { -268, 10, -4 }, { 5331, 10, -4 }, { 5254, 10, -4 }, { 1145, 10, -4 }, { -2472, 10, -4 }, { 2555, 10, -4 }, { 2738, 10, -4 }, { 2047, 10, -4 }, { -3267, 10, -4 }, { -124, 10, -4 }, { -685, 10, -4 }, { 3783, 10, -4 }, { -5303, 10, -4 }, { -96, 10, -3 }, { -3547, 10, -4 }, { -3394, 10, -4 }, { -4646, 10, -4 }, { 6073, 10, -4 }, { 2824, 10, -4 }, { -757, 10, -4 }, { -6329, 10, -4 }, { 55, 10, -4 }, { -1013, 10, -4 }, { 6591, 10, -4 }, { -8039, 10, -4 }, { -6, 10, -1 }, { 10592, 10, -4 }, { -6174, 10, -4 }, { -6786, 10, -4 }, { 6701, 10, -4 }, { -1679, 10, -4 }, { 15811, 10, -4 }, { 4877, 10, -4 }, { -1496, 10, -4 }, { -494, 10, -4 }, { -16973, 10, -4 }, { -3834, 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 "0051B3CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 904936, 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 { 30476, 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 18270667771739103968", "10616163 171 18411136905183039447", "11405975 8 18341612585819183960", "12107183 9 17541089871047598634", "12236239 1 17240482485617187186", "12403259 226 18411132533233451216", "12596602 18 14620500251204911311", "12916754 54 18341898506139832296", "13288520 33 18411983546500483791", "13402501 40 18413109467597832942", "13544653 18 18342180020076943745", "14341114 176 18411985766856313284", "14790565 3 17618505381285754569", "15196674 1 18410573998110478896", "15352361 1 18410856576819665278", "15961568 22 17750513060854448844", "17492 89 18410291368014945130", "17844677 252 18413113865659895504", "1813 80 17385999628660295565", "18681886 176 18410572895258419210", "18927931 339 18335710429250814351", "19141452 34 18272091647476005807", "200 152 17917990559952682872", "20374829 77 18409164402744664474", "20645477 70 18131354107369820574", "20871999 31 18333730191523429119", "21065201 7 18334003978503580960", "21236236 1 18341332211182269185", "21267235 1 18409174320145904267", "221357 26 18411979161017023626", "221490 88 18411983581076519480", "2215653 11 18341040879097151111", "22393880 68 18335134246539849774", "2297311 6 18408610266422765687", "23402539 116 18260828181256275126", "23557571 272 18341055137755661924", "23559900 14 18410847776500689400", "239999 70 18343022212072792886", "2871803 45 18335416885141604386", "3004659 81 18260264161713559194", "335352 9 18409165498942344693", "350125 39 18412829109871333608", "4214541 1 18410856529701748985", "465052 167 18131638902277279398", "5104073 3 18343297042444765264", "5281201 14 18411420618090672092", "5283173 99 18261384516997172437", "59755656 215 18335983082085332103", "7495541 125 18273214214308502064", "77779 3 18411136935110153704", "9709674 26 18335422429822836939" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41634, 10, -2 }, { 1273, 10, -2 }, { 265, 10, -2 }, { 73, 10, -2 }, { 686, 10, -2 }, { 54, 10, -2 }, { -1, 10, -2 }, { -607, 10, -2 }, { -192, 10, -2 }, { -109, 10, -2 }, { -3, 10, -2 }, { 1, 10, -1 }, { 2, 10, -2 }, { 122, 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 { 914084, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2247, 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, 6, 4, 9, 5, 3, 2, 8, 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 { "31", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.18", "14 0.56", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.14", "19 -0.15", "2 -0.46", "20 -0.15", "21 0.14", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.49", "33 0.15", "34 0.15", "4 0.09", "5 0.03", "6 0.1", "7 -0.14", "8 0.36", "9 -0.14" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 4 5 12 16 19 20 rings", "6 4 5 8 13 14 17 rings", "6 6 7 9 10 11 15 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }