PC-Compounds ::= { { id { id cid 6451 }, 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, 44, 45 }, element { br, br, br, br, s, o, o, o, o, o, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 29 }, aid2 { 24, 25, 28, 29, 6, 7, 8, 15, 11, 30, 44, 31, 45, 12, 13, 14, 15, 18, 16, 20, 17, 21, 19, 24, 26, 25, 27, 22, 32, 23, 33, 28, 34, 29, 35, 23, 36, 37, 30, 31, 38, 39, 40, 41, 42, 43, 30, 31 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double } }, 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, 44, 45 }, conformers { { x { { 27044, 10, -4 }, { -27099, 10, -4 }, { 50846, 10, -4 }, { -48755, 10, -4 }, { -2143, 10, -4 }, { 101, 10, -4 }, { -15719, 10, -4 }, { 9447, 10, -4 }, { 48521, 10, -4 }, { -47345, 10, -4 }, { 188, 10, -4 }, { 201, 10, -4 }, { 13124, 10, -4 }, { -12537, 10, -4 }, { -1194, 10, -4 }, { 13973, 10, -4 }, { -13742, 10, -4 }, { 1552, 10, -4 }, { -1336, 10, -4 }, { 24207, 10, -4 }, { -23067, 10, -4 }, { 1397, 10, -4 }, { -45, 10, -4 }, { 25834, 10, -4 }, { -25407, 10, -4 }, { 1958, 10, -4 }, { -2318, 10, -4 }, { 36068, 10, -4 }, { -34732, 10, -4 }, { 36883, 10, -4 }, { -35903, 10, -4 }, { 311, 10, -3 }, { -2353, 10, -4 }, { 23823, 10, -4 }, { -22662, 10, -4 }, { 2515, 10, -4 }, { -86, 10, -4 }, { -3616, 10, -4 }, { 5114, 10, -4 }, { -4691, 10, -4 }, { 3442, 10, -4 }, { 4285, 10, -4 }, { -5903, 10, -4 }, { 47269, 10, -4 }, { -46395, 10, -4 } }, y { { -33026, 10, -4 }, { -38835, 10, -4 }, { -3288, 10, -4 }, { -818, 10, -4 }, { 26334, 10, -4 }, { 10157, 10, -4 }, { 28879, 10, -4 }, { 32144, 10, -4 }, { -23929, 10, -4 }, { -2601, 10, -3 }, { 5227, 10, -4 }, { 17889, 10, -4 }, { -2763, 10, -4 }, { -3358, 10, -4 }, { 29791, 10, -4 }, { -12556, 10, -4 }, { -15145, 10, -4 }, { 18695, 10, -4 }, { 42348, 10, -4 }, { -122, 10, -4 }, { 775, 10, -4 }, { 3126, 10, -3 }, { 42997, 10, -4 }, { -19664, 10, -4 }, { -22755, 10, -4 }, { -15205, 10, -4 }, { -19365, 10, -4 }, { -7228, 10, -4 }, { -6833, 10, -4 }, { -16999, 10, -4 }, { -18598, 10, -4 }, { 10113, 10, -4 }, { 51348, 10, -4 }, { 754, 10, -3 }, { 9957, 10, -4 }, { 31951, 10, -4 }, { 52643, 10, -4 }, { -23878, 10, -4 }, { -17746, 10, -4 }, { -6989, 10, -4 }, { -1133, 10, -3 }, { -26323, 10, -4 }, { -24581, 10, -4 }, { -30261, 10, -4 }, { -33784, 10, -4 } }, z { { 2479, 10, -3 }, { -18762, 10, -4 }, { -17955, 10, -4 }, { 18166, 10, -4 }, { -18156, 10, -4 }, { -1658, 10, -3 }, { -22474, 10, -4 }, { -24585, 10, -4 }, { 4935, 10, -4 }, { 312, 10, -4 }, { -2749, 10, -4 }, { 5856, 10, -4 }, { -494, 10, -4 }, { -2081, 10, -4 }, { -1251, 10, -4 }, { 9434, 10, -4 }, { -9483, 10, -4 }, { 19685, 10, -4 }, { 4466, 10, -4 }, { -8574, 10, -4 }, { 6113, 10, -4 }, { 25877, 10, -4 }, { 18312, 10, -4 }, { 11269, 10, -4 }, { -8693, 10, -4 }, { 17971, 10, -4 }, { -18198, 10, -4 }, { -674, 10, -3 }, { 6905, 10, -4 }, { 3181, 10, -4 }, { -498, 10, -4 }, { 26052, 10, -4 }, { -148, 10, -3 }, { -16267, 10, -4 }, { 11866, 10, -4 }, { 36666, 10, -4 }, { 23312, 10, -4 }, { 14301, 10, -4 }, { 2816, 10, -3 }, { 20118, 10, -4 }, { -22727, 10, -4 }, { -1294, 10, -3 }, { -27135, 10, -4 }, { 12213, 10, -4 }, { -5457, 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 "0000193300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1087604, 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 { 60974, 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 { "10162869 55 17988095396952272321", "10165383 225 16470131400582691668", "10764073 3 15336061177236673690", "11421498 54 18187372003959035786", "11578080 2 18265307625666332757", "12160290 23 17978209578960683782", "12553582 1 18412258445592756967", "12788726 201 18339370647630413202", "13004483 165 18339365166951138312", "13140716 1 18271804596892831738", "13149001 5 17754749552012015590", "133893 2 17974835478644172443", "13583140 156 16448719584537562416", "14068700 675 18339652234819586308", "14713325 29 17913787020047746574", "14787075 74 18265612281155805744", "14955137 171 18126875843485789539", "17980427 23 17346877879915671241", "1813 80 18261948652028945970", "20567600 347 16973911698148183287", "20587220 17 11820946659182285085", "20600515 1 17202228311397183905", "20691752 17 18116141350112762722", "21033648 29 16559032675398371963", "21330990 113 17702396064936249226", "22907989 373 18196087746896295172", "23366157 5 17981318212075807675", "23419403 2 18270377465165692969", "23559900 14 17630605841714375375", "23598288 3 18049422769844438306", "3380486 145 18123716890622834129", "345986 75 18189045409080045315", "35225 105 17906432351829338555", "352729 6 17762043355340971703", "4409770 3 18122332493946182911", "469060 322 17822591416737547304", "57527358 35 13901603226800670875", "59444896 2 17832473856769645077", "6086070 43 18340759404542693111", "7097593 13 18200027490363975027", "9981440 41 16835953311753548154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63624, 10, -2 }, { 714, 10, -2 }, { 559, 10, -2 }, { 262, 10, -2 }, { 99, 10, -2 }, { 419, 10, -2 }, { 15, 10, -2 }, { -77, 10, -1 }, { 28, 10, -2 }, { -11, 10, -1 }, { 44, 10, -2 }, { 57, 10, -2 }, { 5, 10, -1 }, { -214, 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 { 1346517, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3701, 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 "2010.05.05" }, value ivec { 3, 2, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.11", "10 -0.53", "11 0.71", "12 -0.14", "13 -0.14", "14 -0.14", "15 -0.01", "16 -0.14", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.11", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.11", "25 0.11", "26 0.14", "27 0.14", "28 0.11", "29 0.11", "3 -0.11", "30 0.08", "31 0.08", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.11", "44 0.45", "45 0.45", "5 1.49", "6 -0.46", "7 -0.65", "8 -0.65", "9 -0.53" } }, { 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 { 24, 10, -1 } }, { 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 hydrophobe", "1 10 donor", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 hydrophobe", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 5 6 11 12 15 rings", "6 12 15 18 19 22 23 rings", "6 13 16 20 24 28 30 rings", "6 14 17 21 25 29 31 rings" } } }, count { heavy-atom 31, 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 44 } } }