PC-Compounds ::= { { id { id cid 5025647 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 5, value -1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 15, 17, 9, 9, 10, 10, 11, 17, 25, 15, 17, 27, 12, 16, 12, 14, 15, 16, 18, 20, 19, 26, 22, 21, 28, 21, 29, 23, 30, 31, 24, 32, 24, 33, 34 }, order { double, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 11, lbottom 26, right 19, rtop 21, rbottom 29, parity any, type planar }, planar { left 18, ltop 13, lbottom 28, right 21, rtop 19, rbottom 31, 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 }, conformers { { x { { -5455, 10, -3 }, { -50748, 10, -4 }, { -15744, 10, -4 }, { -34884, 10, -4 }, { 45178, 10, -4 }, { 25663, 10, -4 }, { -32399, 10, -4 }, { -52844, 10, -4 }, { -27679, 10, -4 }, { 37805, 10, -4 }, { -2633, 10, -3 }, { -33627, 10, -4 }, { 35848, 10, -4 }, { -12397, 10, -4 }, { -47889, 10, -4 }, { 43421, 10, -4 }, { -45673, 10, -4 }, { 21536, 10, -4 }, { -2432, 10, -4 }, { 41517, 10, -4 }, { 11493, 10, -4 }, { 56944, 10, -4 }, { 55039, 10, -4 }, { 62751, 10, -4 }, { -26763, 10, -4 }, { -10425, 10, -4 }, { -626, 10, -2 }, { 19457, 10, -4 }, { -4602, 10, -4 }, { 35641, 10, -4 }, { 13717, 10, -4 }, { 63307, 10, -4 }, { 59563, 10, -4 }, { 73279, 10, -4 } }, y { { 1564, 10, -3 }, { -30325, 10, -4 }, { 19209, 10, -4 }, { 28715, 10, -4 }, { 2697, 10, -3 }, { 17966, 10, -4 }, { -17371, 10, -4 }, { -739, 10, -3 }, { 18858, 10, -4 }, { 16958, 10, -4 }, { -5049, 10, -4 }, { 6016, 10, -4 }, { -7543, 10, -4 }, { -5598, 10, -4 }, { 5511, 10, -4 }, { 3978, 10, -4 }, { -19177, 10, -4 }, { -6883, 10, -4 }, { -5959, 10, -4 }, { -20108, 10, -4 }, { -6519, 10, -4 }, { 2919, 10, -4 }, { -21165, 10, -4 }, { -9652, 10, -4 }, { -25677, 10, -4 }, { -617, 10, -3 }, { -8345, 10, -4 }, { -6888, 10, -4 }, { -5664, 10, -4 }, { -29174, 10, -4 }, { -6623, 10, -4 }, { 11632, 10, -4 }, { -30953, 10, -4 }, { -10482, 10, -4 } }, z { { 4109, 10, -4 }, { 2741, 10, -4 }, { -652, 10, -3 }, { -119, 10, -3 }, { 1339, 10, -4 }, { 5805, 10, -4 }, { -2208, 10, -4 }, { 3492, 10, -4 }, { -3245, 10, -4 }, { 2882, 10, -4 }, { -3788, 10, -4 }, { -1704, 10, -4 }, { 2805, 10, -4 }, { -7622, 10, -4 }, { 2212, 10, -4 }, { 1252, 10, -4 }, { 143, 10, -3 }, { 6236, 10, -4 }, { 1254, 10, -4 }, { 1165, 10, -4 }, { -2664, 10, -4 }, { -2006, 10, -4 }, { -2094, 10, -4 }, { -368, 10, -3 }, { -3822, 10, -4 }, { -18303, 10, -4 }, { 6169, 10, -4 }, { 1692, 10, -3 }, { 11908, 10, -4 }, { 2374, 10, -4 }, { -13308, 10, -4 }, { -3332, 10, -4 }, { -3395, 10, -4 }, { -6217, 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 "004CAF6F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 909068, 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 { 61129, 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 { "10319926 262 18340757170157418938", "10366900 7 17167863054333584808", "10411042 1 18193559094330057363", "10595046 47 18334577949538431174", "11405975 8 18411132507157387210", "11524674 6 16917347035227494303", "12107183 9 17614837418652217282", "12616971 3 17775279495691774574", "13167823 11 18410852166115631758", "14341114 176 18410296895436699916", "14420673 8 18267589009425554582", "14933364 13 18411141324883351750", "15183329 4 18411700950753697122", "15196674 1 18411135861421415024", "15250474 111 18261659394467052794", "15788980 27 17489583455081969950", "15880784 105 18411705412961110363", "17844677 252 18411706486671116482", "1813 80 17022899077213641148", "18927931 339 18410860962699212831", "21267235 1 18411143528254341654", "21315763 129 18410292506476138494", "221357 26 18411697690715140448", "23559900 14 18410567383892251401", "3004659 81 18336549318632746342", "350125 39 18411139125875901052", "4073 2 18114468941588404890", "4214541 1 18411136905045421614", "5104073 3 18412258441328815330", "7495541 125 17918269887572450258", "77779 3 18411135840041329202", "9995097 60 18272932691807803598", "9996256 80 18410012134873395794" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43877, 10, -2 }, { 1629, 10, -2 }, { 283, 10, -2 }, { 7, 10, -1 }, { 359, 10, -2 }, { 64, 10, -2 }, { -2, 10, -2 }, { -292, 10, -2 }, { 54, 10, -2 }, { -129, 10, -2 }, { 1, 10, -1 }, { 3, 10, -2 }, { -2, 10, -2 }, { 51, 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 { 949925, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2365, 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, 6, 3, 2, 5, 4 } } } } }, 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 -0.57", "10 0.91", "11 0.11", "12 0.22", "13 0.03", "14 -0.15", "15 0.62", "16 0.13", "17 0.69", "18 -0.18", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.37", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.54", "8 -0.49", "9 0.84" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 13 16 20 22 23 24 rings", "6 7 8 11 12 15 17 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 6 } } }