PC-Compound ::= { id { id cid 24761960 }, 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, 42, 43 }, element { s, o, o, o, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 20, 21, 14, 23, 26, 22, 9, 11, 14, 18, 21, 21, 22, 40, 9, 10, 27, 28, 29, 30, 11, 12, 13, 15, 31, 16, 32, 17, 16, 18, 33, 19, 34, 35, 20, 36, 37, 38, 39, 23, 24, 25, 41, 26, 42, 43 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 41, 42, 43 }, conformers { { x { { 24906, 10, -4 }, { -51592, 10, -4 }, { 65871, 10, -4 }, { 35651, 10, -4 }, { -4954, 10, -3 }, { 14817, 10, -4 }, { 38858, 10, -4 }, { -44119, 10, -4 }, { -55431, 10, -4 }, { -32224, 10, -4 }, { -3568, 10, -3 }, { -19119, 10, -4 }, { -26018, 10, -4 }, { -56476, 10, -4 }, { -9344, 10, -4 }, { -12776, 10, -4 }, { -71315, 10, -4 }, { 4328, 10, -4 }, { -77772, 10, -4 }, { 782, 10, -3 }, { 26137, 10, -4 }, { 43014, 10, -4 }, { 57689, 10, -4 }, { 65062, 10, -4 }, { 78646, 10, -4 }, { 78607, 10, -4 }, { -45864, 10, -4 }, { -43006, 10, -4 }, { -60248, 10, -4 }, { -63109, 10, -4 }, { -1684, 10, -3 }, { -28313, 10, -4 }, { -5229, 10, -4 }, { -75793, 10, -4 }, { -72951, 10, -4 }, { -73666, 10, -4 }, { -88541, 10, -4 }, { -76389, 10, -4 }, { 1588, 10, -4 }, { 46182, 10, -4 }, { 61183, 10, -4 }, { 87373, 10, -4 }, { 86381, 10, -4 } }, y { { 27951, 10, -4 }, { -23702, 10, -4 }, { 1191, 10, -4 }, { -16846, 10, -4 }, { -1529, 10, -4 }, { 4567, 10, -4 }, { 6113, 10, -4 }, { 2125, 10, -3 }, { 1101, 10, -3 }, { 13466, 10, -4 }, { 453, 10, -4 }, { 17937, 10, -4 }, { -839, 10, -3 }, { -13248, 10, -4 }, { 9106, 10, -4 }, { -3962, 10, -4 }, { -12608, 10, -4 }, { 13414, 10, -4 }, { -25748, 10, -4 }, { 26526, 10, -4 }, { 11123, 10, -4 }, { -7214, 10, -4 }, { -9506, 10, -4 }, { -20922, 10, -4 }, { -16987, 10, -4 }, { -3446, 10, -4 }, { 29964, 10, -4 }, { 24475, 10, -4 }, { 9007, 10, -4 }, { 14505, 10, -4 }, { 28079, 10, -4 }, { -18548, 10, -4 }, { -10907, 10, -4 }, { -4586, 10, -4 }, { -10508, 10, -4 }, { -34021, 10, -4 }, { -25319, 10, -4 }, { -28125, 10, -4 }, { 35196, 10, -4 }, { 13051, 10, -4 }, { -30861, 10, -4 }, { -23236, 10, -4 }, { 3953, 10, -4 } }, z { { -5424, 10, -4 }, { -5308, 10, -4 }, { -259, 10, -4 }, { 2801, 10, -4 }, { 1675, 10, -4 }, { -993, 10, -4 }, { -1471, 10, -4 }, { 825, 10, -3 }, { 6827, 10, -4 }, { 3674, 10, -4 }, { -3, 10, -3 }, { 292, 10, -3 }, { -4596, 10, -4 }, { -1017, 10, -4 }, { -1659, 10, -4 }, { -5389, 10, -4 }, { 1736, 10, -4 }, { -2567, 10, -4 }, { -1894, 10, -4 }, { -5036, 10, -4 }, { -2296, 10, -4 }, { 96, 10, -3 }, { 1549, 10, -4 }, { 3678, 10, -4 }, { 3144, 10, -4 }, { 727, 10, -4 }, { 1864, 10, -4 }, { 18648, 10, -4 }, { 16462, 10, -4 }, { -163, 10, -4 }, { 6054, 10, -4 }, { -7571, 10, -4 }, { -9022, 10, -4 }, { -4214, 10, -4 }, { 12354, 10, -4 }, { 3997, 10, -4 }, { 4, 10, -3 }, { -12499, 10, -4 }, { -6733, 10, -4 }, { -2776, 10, -4 }, { 5405, 10, -4 }, { 4367, 10, -4 }, { -496, 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 "0179D66800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 576197, 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 { 45758, 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 17203325632992344352", "10299344 5 18408608046098603966", "10319926 262 18059564772161588000", "10411042 1 18408885143913543540", "106641 1 18131347532154510088", "10939801 23 18271805783184695444", "11135609 99 18338237179653753838", "11315181 36 18341614797996600409", "11524674 6 16845285025857197334", "11963148 33 18336821984400197382", "12107183 9 18339649915126166353", "12166972 35 18342739645457315600", "12236239 1 18411984663107967872", "12516196 113 18410292489517867448", "12592606 108 18409446986107689623", "12596602 18 18059855056575022232", "13073987 5 18342740766765630305", "13248334 5 18191588773408703564", "13383668 362 17984408900817764616", "13533116 47 18338797948127564449", "13685833 64 18409730664497367208", "13862211 1 18408888433852548309", "14178184 131 18129097991046490247", "14251764 18 18413110567409627924", "14394314 77 18336267817063546304", "14556957 393 15647627652764376790", "15183329 4 17603584123479669162", "15728490 51 18341891914282657742", "15927050 60 17909830174548269068", "17492 89 18192434297401076235", "17780758 139 18130505245538284609", "20028762 73 18413389843163357078", "20982279 24 17895490223608472299", "21130935 74 18271243812368260362", "21267235 1 18410295821599800486", "21792934 111 18130783487037637385", "23389318 12 18113340834463341972", "23522609 53 18119281456580843244", "23559900 14 18262235659071675305", "23569943 247 18046060459308367498", "3004659 81 18041275543000266624", "335352 9 18409727327635456365", "3383291 50 18409448115553097115", "397830 11 17131252675940788666", "44389302 135 18193830450464501146", "4461854 278 18059863903844753078", "5104073 3 18059581325429952305", "559249 180 18411418393624504421", "5718773 13 18409729586328921455", "57527295 17 16951111890697240193", "59682541 35 18272359885800970970", "6138700 20 18334857212622724267", "6691757 9 16343694444205342981", "9962374 69 18339354292009730518", "999808 66 17895206501608815931" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50637, 10, -2 }, { 2308, 10, -2 }, { 292, 10, -2 }, { 73, 10, -2 }, { 1415, 10, -2 }, { 4, 10, -1 }, { 1, 10, -2 }, { -1966, 10, -2 }, { 252, 10, -2 }, { -139, 10, -2 }, { -16, 10, -2 }, { -25, 10, -2 }, { 11, 10, -2 }, { -172, 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 { 1099436, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2801, 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, 54, 44, 47, 41, 35, 55, 24, 10, 30, 53, 17, 56, 29, 27, 8, 37, 14, 46, 34, 25, 39, 15, 52, 32, 33, 23, 40, 7, 18, 31, 58, 45, 50, 57, 19, 38, 48, 28, 13, 36, 49, 16, 51, 9, 5, 21, 43, 11, 12, 26, 59, 2, 22, 3, 42, 20, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.08", "10 -0.14", "11 0.12", "12 -0.15", "13 -0.15", "14 0.57", "15 0.05", "16 -0.15", "17 0.06", "18 0.17", "2 -0.57", "20 -0.11", "21 0.44", "22 0.71", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.01", "3 -0.28", "31 0.15", "32 0.15", "33 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "5 -0.48", "6 -0.57", "7 -0.49", "8 0.14", "9 0.3" } }, { 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 { 66, 10, -1 } }, { 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 { "9", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 6 18 20 21 rings", "5 3 23 24 25 26 rings", "5 5 8 9 10 11 rings", "6 10 11 12 13 15 16 rings" } } }, count { heavy-atom 26, 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 3 } }