PC-Compounds ::= { { id { id cid 3111211 }, 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 }, element { o, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 10, 10, 11, 31, 5, 6, 8, 20, 5, 7, 9, 21, 22, 23, 7, 10, 24, 25, 26, 9, 27, 28, 29, 30, 12, 13, 14, 17, 15, 18, 16, 32, 16, 33, 19, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 5, top 6, bottom 8, below 20, parity any, type tetrahedral }, tetrahedral { center 4, above 5, top 7, bottom 9, below 21, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 7, bottom 10, below 24, parity any, type tetrahedral } }, 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 }, conformers { { x { { -7095, 10, -4 }, { 183, 10, -3 }, { -3279, 10, -3 }, { -38832, 10, -4 }, { -36128, 10, -4 }, { -21639, 10, -4 }, { -25568, 10, -4 }, { -45659, 10, -4 }, { -49691, 10, -4 }, { -8211, 10, -4 }, { 15708, 10, -4 }, { 23766, 10, -4 }, { 21021, 10, -4 }, { 37447, 10, -4 }, { 34702, 10, -4 }, { 42916, 10, -4 }, { 18205, 10, -4 }, { 12479, 10, -4 }, { 5754, 10, -3 }, { -30368, 10, -4 }, { -41734, 10, -4 }, { -44941, 10, -4 }, { -27771, 10, -4 }, { -21441, 10, -4 }, { -26842, 10, -4 }, { -18193, 10, -4 }, { -44107, 10, -4 }, { -53472, 10, -4 }, { -59593, 10, -4 }, { -50036, 10, -4 }, { -667, 10, -4 }, { 43889, 10, -4 }, { 39011, 10, -4 }, { 11404, 10, -4 }, { 26089, 10, -4 }, { 12825, 10, -4 }, { 5192, 10, -4 }, { 7189, 10, -4 }, { 18412, 10, -4 }, { 61249, 10, -4 }, { 63238, 10, -4 }, { 59587, 10, -4 } }, y { { 497, 10, -3 }, { 2214, 10, -4 }, { 6654, 10, -4 }, { -11722, 10, -4 }, { -7887, 10, -4 }, { 5125, 10, -4 }, { -7834, 10, -4 }, { 11056, 10, -4 }, { -1555, 10, -4 }, { 4105, 10, -4 }, { 811, 10, -4 }, { 12099, 10, -4 }, { -11832, 10, -4 }, { 1071, 10, -3 }, { -13221, 10, -4 }, { -195, 10, -3 }, { 25795, 10, -4 }, { -24099, 10, -4 }, { -3438, 10, -4 }, { 13019, 10, -4 }, { -22109, 10, -4 }, { -8863, 10, -4 }, { -13397, 10, -4 }, { 13691, 10, -4 }, { -6199, 10, -4 }, { -15823, 10, -4 }, { 19665, 10, -4 }, { 13658, 10, -4 }, { -4965, 10, -4 }, { 227, 10, -4 }, { 293, 10, -3 }, { 19468, 10, -4 }, { -23066, 10, -4 }, { 28506, 10, -4 }, { 33393, 10, -4 }, { 26284, 10, -4 }, { -2382, 10, -3 }, { -24936, 10, -4 }, { -33228, 10, -4 }, { -1301, 10, -3 }, { 444, 10, -3 }, { -2919, 10, -4 } }, z { { 15862, 10, -4 }, { -5735, 10, -4 }, { 7669, 10, -4 }, { -3381, 10, -4 }, { 11145, 10, -4 }, { -2889, 10, -4 }, { -10187, 10, -4 }, { 47, 10, -3 }, { -7341, 10, -4 }, { 3675, 10, -4 }, { -3356, 10, -4 }, { -3142, 10, -4 }, { -1288, 10, -4 }, { -804, 10, -4 }, { 1051, 10, -4 }, { 1294, 10, -4 }, { -5347, 10, -4 }, { -149, 10, -3 }, { 3793, 10, -4 }, { 16211, 10, -4 }, { -5074, 10, -4 }, { 17574, 10, -4 }, { 15572, 10, -4 }, { -9739, 10, -4 }, { -2094, 10, -3 }, { -8817, 10, -4 }, { -6109, 10, -4 }, { 7702, 10, -4 }, { -4116, 10, -4 }, { -18135, 10, -4 }, { -15576, 10, -4 }, { -579, 10, -4 }, { 2715, 10, -4 }, { 2795, 10, -4 }, { -5715, 10, -4 }, { -14873, 10, -4 }, { 6678, 10, -4 }, { -11042, 10, -4 }, { -278, 10, -4 }, { -3, 10, -3 }, { -125, 10, -3 }, { 14532, 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 "002F792B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 801913, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10616163 171 18270682077505767343", "11315181 36 18131350821239784745", "11370993 70 18407759248612644643", "11405975 8 18260834812780803801", "11471102 20 18408603664804733268", "11578080 2 17773006753423142001", "12011746 2 18333736801984720790", "12107183 9 17621606007884779715", "12236239 1 17988922267068799382", "12507557 5 18410573998157919225", "128620 24 18059859471305412655", "13134695 92 17968094239969047212", "13167823 11 18413106177694698983", "13862211 1 18408600332617291970", "14251717 144 18409449189352033462", "14386348 63 17313106345228271883", "14844126 61 16243495601495553786", "15196674 1 18410574023975182822", "15375358 24 18259706683590813971", "15788980 27 18411419518193727473", "17349148 13 18410576193134004274", "18186145 218 17167858690604698097", "18222031 100 18410576159280537790", "18681886 176 18201432619200964130", "19050596 39 18342745126003837713", "200 152 18343580741955941569", "20279233 1 17894354367259814139", "20645477 70 18410009910164934183", "21054139 6 18200582700491287463", "21267235 1 18341621420566950478", "21641784 216 17677630687303846772", "21709351 56 18409161125621210629", "221490 88 18190187956200738898", "2255824 54 18337397131632497276", "22646028 1 18343864428640460069", "23402539 116 17749104482830542236", "23557571 272 16877936096979459159", "23559900 14 18336260223371144553", "26918003 58 18334295366032526635", "300161 21 18201434740756520209", "351380 180 18186236242796296312", "3545911 37 18411700967817450237", "4214541 1 18410011027178054405", "474 4 18336265746836185028", "4921388 177 17168432657465823411", "5104073 3 18410857693574570561", "542803 24 17240768375878177172", "58051976 378 18342459227026280455", "602551 16 15554156086106420838", "633830 44 17095520733907468045", "67856867 119 18269832167538284256", "7495541 125 17240775016156189792", "9709674 26 18409738356715898167", "9971528 1 18334573560192838932", "9981440 41 17332231504281225864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38016, 10, -2 }, { 1098, 10, -2 }, { 187, 10, -2 }, { 96, 10, -2 }, { 39, 10, -2 }, { 12, 10, -2 }, { 16, 10, -2 }, { -61, 10, -2 }, { 34, 10, -2 }, { 108, 10, -2 }, { -24, 10, -2 }, { -65, 10, -2 }, { 0, 10, 0 }, { -38, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 820015, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2158, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 6, 17, 19, 16, 14, 18, 11, 12, 13, 5, 15, 10, 8, 4, 9, 2, 1, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.57", "10 0.57", "11 0.12", "12 -0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.14", "18 0.14", "19 0.14", "2 -0.55", "31 0.37", "32 0.15", "33 0.15", "6 0.06" } }, { 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 { 4, 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 { "4", "1 1 acceptor", "1 2 donor", "6 11 12 13 14 15 16 rings", "7 3 4 5 6 7 8 9 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }