PC-Compounds ::= { { id { id cid 52440879 }, 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 }, element { br, s, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 17, 11, 15, 8, 20, 10, 25, 12, 15, 24, 9, 13, 14, 9, 10, 26, 17, 12, 18, 19, 16, 27, 17, 28, 16, 24, 21, 29, 22, 30, 23, 31, 32, 22, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, triple, double, single, single, single, double, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 27, right 16, rtop 15, rbottom 24, parity same, 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, 38, 39, 40 }, conformers { { x { { 44425, 10, -4 }, { -28723, 10, -4 }, { 22728, 10, -4 }, { 42001, 10, -4 }, { -15701, 10, -4 }, { -29366, 10, -4 }, { 11359, 10, -4 }, { 22268, 10, -4 }, { 11951, 10, -4 }, { 31992, 10, -4 }, { -30284, 10, -4 }, { -22562, 10, -4 }, { 493, 10, -4 }, { 21083, 10, -4 }, { -18199, 10, -4 }, { -12948, 10, -4 }, { 31399, 10, -4 }, { -37798, 10, -4 }, { -22374, 10, -4 }, { 1154, 10, -3 }, { -37437, 10, -4 }, { -29831, 10, -4 }, { 16218, 10, -4 }, { -21892, 10, -4 }, { 39659, 10, -4 }, { 4567, 10, -4 }, { 3708, 10, -4 }, { 20586, 10, -4 }, { -43757, 10, -4 }, { -16462, 10, -4 }, { 4151, 10, -4 }, { 6853, 10, -4 }, { -4318, 10, -3 }, { -29669, 10, -4 }, { 20932, 10, -4 }, { 23744, 10, -4 }, { 7845, 10, -4 }, { 48707, 10, -4 }, { 31401, 10, -4 }, { 37456, 10, -4 } }, y { { -13283, 10, -4 }, { -4879, 10, -4 }, { 1338, 10, -3 }, { 9891, 10, -4 }, { -4436, 10, -4 }, { -44777, 10, -4 }, { -17848, 10, -4 }, { 2563, 10, -4 }, { -6713, 10, -4 }, { 704, 10, -4 }, { 9198, 10, -4 }, { 7588, 10, -4 }, { -27627, 10, -4 }, { -19707, 10, -4 }, { -11713, 10, -4 }, { -24579, 10, -4 }, { -10431, 10, -4 }, { 20828, 10, -4 }, { 18002, 10, -4 }, { 22222, 10, -4 }, { 30981, 10, -4 }, { 29608, 10, -4 }, { 362, 10, -2 }, { -35993, 10, -4 }, { 2082, 10, -3 }, { -5325, 10, -4 }, { -37877, 10, -4 }, { -28402, 10, -4 }, { 2197, 10, -3 }, { 17036, 10, -4 }, { 18848, 10, -4 }, { 22332, 10, -4 }, { 40066, 10, -4 }, { 37612, 10, -4 }, { 36355, 10, -4 }, { 39651, 10, -4 }, { 43235, 10, -4 }, { 26951, 10, -4 }, { 27005, 10, -4 }, { 17329, 10, -4 } }, z { { -22386, 10, -4 }, { 1179, 10, -3 }, { 17569, 10, -4 }, { -1788, 10, -4 }, { -10469, 10, -4 }, { 5733, 10, -4 }, { 2364, 10, -4 }, { 9298, 10, -4 }, { 10744, 10, -4 }, { -528, 10, -4 }, { 1957, 10, -4 }, { -9588, 10, -4 }, { 3914, 10, -4 }, { -7462, 10, -4 }, { 166, 10, -4 }, { 2732, 10, -4 }, { -8909, 10, -4 }, { 429, 10, -3 }, { -19118, 10, -4 }, { 17296, 10, -4 }, { -53, 10, -2 }, { -16859, 10, -4 }, { 20746, 10, -4 }, { 4442, 10, -4 }, { -10634, 10, -4 }, { 18606, 10, -4 }, { 5664, 10, -4 }, { -13987, 10, -4 }, { 13294, 10, -4 }, { -2818, 10, -3 }, { 24646, 10, -4 }, { 7375, 10, -4 }, { -3687, 10, -4 }, { -24205, 10, -4 }, { 30628, 10, -4 }, { 13585, 10, -4 }, { 20724, 10, -4 }, { -10957, 10, -4 }, { -6998, 10, -4 }, { -20767, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03202F2F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 815512, 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 { 40674, 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 { "10165383 225 18119268185035900447", "10498660 4 18114176441192716399", "12156800 1 16260182215048888625", "12403259 226 18197220467280275418", "128993 33 18187921742466232585", "14251757 17 18339377262101127524", "14341114 328 15575582170365424028", "14713325 29 17828220005891284740", "151778 21 17973167231694528813", "15210252 30 18192716631514339972", "15840311 113 17914633872231117339", "17138139 8 13434878832927806156", "21864079 5 18260545593629846988", "22907989 373 18117828009529234591", "23536364 44 17622175563940968532", "23557571 272 18046344398994768855", "238 59 17984104215537339573", "25019877 29 15687321496138319324", "3187 122 17830154059407477075", "3524813 1 18263087625789792533", "392239 28 13914050819118401108", "484985 159 13250880157929840084", "508706 21 18410008853550095470", "5252454 2 18262239889613955135", "57527573 199 17912328032431453992", "6287921 2 17836942460955183505", "6442390 28 18263369097099659931", "7226269 152 18270109090672269474", "7399639 24 17696184082322163018", "7808743 9 18261396671633222788", "81228 2 18189052169727944179", "9862522 239 17050456335384625312" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50258, 10, -2 }, { 794, 10, -2 }, { 494, 10, -2 }, { 19, 10, -1 }, { 259, 10, -2 }, { 222, 10, -2 }, { 18, 10, -2 }, { -36, 10, -1 }, { 36, 10, -1 }, { -322, 10, -2 }, { -138, 10, -2 }, { 79, 10, -2 }, { -146, 10, -2 }, { 256, 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 { 1059141, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2887, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 41, 43, 27, 39, 24, 38, 42, 35, 3, 8, 25, 22, 23, 29, 30, 28, 34, 19, 9, 15, 37, 21, 32, 20, 40, 7, 16, 14, 12, 18, 26, 4, 1, 33, 17, 36, 6, 5, 11, 10, 31, 13 } } } } }, 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 -0.11", "10 0.08", "11 0.04", "12 0.23", "13 -0.18", "14 -0.15", "15 0.33", "16 0.11", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.28", "21 -0.15", "22 -0.15", "24 0.49", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 -0.57", "6 -0.56", "7 0.03", "8 0.08", "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 { 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 { "8", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 2 5 11 12 15 rings", "6 11 12 18 19 21 22 rings", "6 7 8 9 10 14 17 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }