PC-Compounds ::= { { id { id cid 70027033 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 5, 7, 20, 6, 7, 10, 17, 11, 18, 6, 8, 9, 12, 10, 21, 11, 22, 11, 13, 14, 15, 23, 16, 24, 19, 25, 19, 26, 18, 27, 28, 29 }, order { single, single, single, single, double, double, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, 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 }, conformers { { x { { -7602, 10, -4 }, { -774, 10, -3 }, { 41084, 10, -4 }, { 41034, 10, -4 }, { 5572, 10, -4 }, { 5223, 10, -4 }, { -15176, 10, -4 }, { 17469, 10, -4 }, { 17372, 10, -4 }, { 29497, 10, -4 }, { 29475, 10, -4 }, { -29599, 10, -4 }, { -36874, 10, -4 }, { -36267, 10, -4 }, { -50818, 10, -4 }, { -50209, 10, -4 }, { 52534, 10, -4 }, { 52509, 10, -4 }, { -57485, 10, -4 }, { -10975, 10, -4 }, { 17345, 10, -4 }, { 17305, 10, -4 }, { -31876, 10, -4 }, { -30908, 10, -4 }, { -56485, 10, -4 }, { -55406, 10, -4 }, { 61703, 10, -4 }, { 61657, 10, -4 }, { -68341, 10, -4 } }, y { { 10591, 10, -4 }, { -11378, 10, -4 }, { 1377, 10, -3 }, { -1366, 10, -3 }, { 686, 10, -3 }, { -6842, 10, -4 }, { -662, 10, -4 }, { 14028, 10, -4 }, { -13782, 10, -4 }, { 705, 10, -3 }, { -689, 10, -3 }, { -254, 10, -4 }, { -11307, 10, -4 }, { 11194, 10, -4 }, { -10914, 10, -4 }, { 11589, 10, -4 }, { 6798, 10, -4 }, { -6729, 10, -4 }, { 536, 10, -4 }, { 19999, 10, -4 }, { 24764, 10, -4 }, { -24528, 10, -4 }, { -2032, 10, -3 }, { 19931, 10, -4 }, { -19517, 10, -4 }, { 2049, 10, -3 }, { 12487, 10, -4 }, { -12449, 10, -4 }, { 842, 10, -4 } }, z { { -1637, 10, -4 }, { 173, 10, -3 }, { -2117, 10, -4 }, { 2091, 10, -4 }, { -1068, 10, -4 }, { 1032, 10, -4 }, { 96, 10, -4 }, { -2165, 10, -4 }, { 2096, 10, -4 }, { -1093, 10, -4 }, { 1044, 10, -4 }, { 47, 10, -4 }, { -4363, 10, -4 }, { 441, 10, -3 }, { -4411, 10, -4 }, { 4363, 10, -4 }, { -1041, 10, -4 }, { 1034, 10, -4 }, { -48, 10, -4 }, { -3202, 10, -4 }, { -3808, 10, -4 }, { 3744, 10, -4 }, { -7833, 10, -4 }, { 8034, 10, -4 }, { -785, 10, -3 }, { 7787, 10, -4 }, { -1908, 10, -4 }, { 1917, 10, -4 }, { -8, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042C871900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 508054, 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 { 40744, 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 { "10595046 47 18413388760936300839", "11401426 45 18411136939621398833", "11471102 20 18334857225375477916", "12107183 9 17620196434141501243", "12236239 1 18272651246615983723", "13167823 11 18413386553365594631", "13533116 47 13901640593290498772", "13862211 1 18335135384611335234", "14528608 73 18411983593697631876", "15196674 1 18410575084663078913", "15788980 27 18407761439045458851", "17834072 33 18342737433485191509", "18681886 176 18201995568880052906", "19489759 90 16415481532702730267", "200 152 18272368681076302107", "20612939 158 18114185267134472132", "20645477 70 18410293571533277374", "21033648 29 17023449932897982893", "21267235 1 18410863152425404791", "21641784 216 17458922431065064740", "21709351 56 18335414677844854325", "23402539 116 18201996634090010077", "23402655 69 18413106156488667015", "23536379 177 18343021077420425787", "23557571 272 14836136433036737681", "23559900 14 18271800280582944969", "26918003 58 17967535679213356153", "29717793 49 18131633361341894325", "300161 21 18411975858572301365", "3004659 81 18335986394232649678", "335352 9 18408324398243098702", "34797466 226 16988569051598342092", "3545911 37 18411983564007361505", "4073 2 18040722510110657466", "4214541 1 18412262822728368769", "42788 4 18411136935115428451", "4340502 62 16153426142898720194", "4463277 17 18410855455907222964", "474 4 18041001794632811189", "4990 188 18060426811005457230", "5104073 3 18410574002378839507", "542803 24 17703792513739135897", "602551 16 15984809506407914271", "67856867 119 18341330114568731429", "7495541 125 17346312751817641195", "77779 3 18412263934929531247", "8272917 22 18341054017017572206", "9971528 1 18113617902192099316", "9981440 41 17256523544128539297" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37109, 10, -2 }, { 1321, 10, -2 }, { 151, 10, -2 }, { 66, 10, -2 }, { 329, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 12, 10, -2 }, { 4, 10, -2 }, { -2, 10, -1 }, { 0, 10, 0 }, { 16, 10, -2 }, { 0, 10, 0 }, { -7, 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 { 850905, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1919, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 0.03", "10 0.31", "11 0.31", "12 0.05", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.16", "19 -0.15", "2 -0.57", "20 0.27", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "4 -0.62", "5 -0.15", "6 0.23", "7 0.13", "8 -0.15", "9 -0.15" } }, { 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 { 1, 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 { "8", "1 1 donor", "1 3 acceptor", "1 4 acceptor", "3 1 2 7 cation", "5 1 2 5 6 7 rings", "6 12 13 14 15 16 19 rings", "6 3 4 10 11 17 18 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 19, 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 } } }