PC-Compounds ::= { { id { id cid 10624 }, 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 }, element { p, o, o, o, o, n, n, 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, 1, 1, 2, 3, 4, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 2, 3, 4, 5, 14, 35, 36, 12, 13, 25, 11, 18, 19, 9, 10, 13, 11, 20, 21, 12, 14, 22, 23, 15, 24, 16, 17, 26, 17, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -4461, 10, -4 }, { -2142, 10, -4 }, { -14368, 10, -4 }, { 9728, 10, -4 }, { -8869, 10, -4 }, { -13905, 10, -4 }, { 38261, 10, -4 }, { 267, 10, -3 }, { 1602, 10, -3 }, { -8956, 10, -4 }, { 25045, 10, -4 }, { -19209, 10, -4 }, { -687, 10, -4 }, { -11748, 10, -4 }, { -32166, 10, -4 }, { -24664, 10, -4 }, { -347, 10, -2 }, { 37226, 10, -4 }, { 46926, 10, -4 }, { 14647, 10, -4 }, { 20962, 10, -4 }, { 20143, 10, -4 }, { 26087, 10, -4 }, { 5125, 10, -4 }, { -19032, 10, -4 }, { -39987, 10, -4 }, { -27409, 10, -4 }, { -44669, 10, -4 }, { 32851, 10, -4 }, { 31445, 10, -4 }, { 47205, 10, -4 }, { 57006, 10, -4 }, { 43059, 10, -4 }, { 48006, 10, -4 }, { -17643, 10, -4 }, { 1132, 10, -3 } }, y { { -28951, 10, -4 }, { -13055, 10, -4 }, { -32739, 10, -4 }, { -35053, 10, -4 }, { -33506, 10, -4 }, { 31986, 10, -4 }, { 5653, 10, -4 }, { 17647, 10, -4 }, { 12191, 10, -4 }, { 10232, 10, -4 }, { 10784, 10, -4 }, { 19465, 10, -4 }, { 3099, 10, -3 }, { -3491, 10, -4 }, { 15646, 10, -4 }, { -7457, 10, -4 }, { 198, 10, -3 }, { -7738, 10, -4 }, { 5417, 10, -4 }, { 2619, 10, -4 }, { 18766, 10, -4 }, { 4388, 10, -4 }, { 20704, 10, -4 }, { 39872, 10, -4 }, { 40655, 10, -4 }, { 22986, 10, -4 }, { -17868, 10, -4 }, { -1315, 10, -4 }, { -7518, 10, -4 }, { -14596, 10, -4 }, { -12083, 10, -4 }, { 2064, 10, -4 }, { -1197, 10, -4 }, { 15482, 10, -4 }, { -41953, 10, -4 }, { -44684, 10, -4 } }, z { { -303, 10, -4 }, { -1865, 10, -4 }, { -12515, 10, -4 }, { -5128, 10, -4 }, { 13304, 10, -4 }, { -1447, 10, -4 }, { 799, 10, -4 }, { -4968, 10, -4 }, { -8151, 10, -4 }, { -1452, 10, -4 }, { 4243, 10, -4 }, { 706, 10, -4 }, { -4876, 10, -4 }, { 108, 10, -4 }, { 436, 10, -3 }, { 3762, 10, -4 }, { 585, 10, -3 }, { -5017, 10, -4 }, { 12592, 10, -4 }, { -13273, 10, -4 }, { -15437, 10, -4 }, { 11712, 10, -4 }, { 8843, 10, -4 }, { -693, 10, -3 }, { -609, 10, -4 }, { 5985, 10, -4 }, { 5058, 10, -4 }, { 8671, 10, -4 }, { -1504, 10, -3 }, { 1283, 10, -4 }, { -6375, 10, -4 }, { 9905, 10, -4 }, { 20432, 10, -4 }, { 16786, 10, -4 }, { -13283, 10, -4 }, { -4166, 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 "0000298000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 28078, 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 { 45797, 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 { "10967382 1 18337961082191784157", "1100329 8 18121216743269094027", "11578080 2 12963442546551616112", "11680986 33 17831309298305035717", "12035759 4 18127100053853174567", "12553582 1 17617951669590085566", "12633257 1 18200295728546853128", "13140716 1 18121785190263254416", "14022349 108 18051143492682671721", "14178342 30 18269015119346823905", "1420 336 18121220041376390986", "15006816 218 18194966232029657526", "15042514 8 18336548312650296986", "15420108 30 18129669574257429923", "16110190 28 17829584199527670642", "16945 1 17617950565952639773", "193761 8 17760653568591387461", "19591789 44 18267308616790918062", "20028762 73 18129109003669255887", "20510252 161 18343301423069352712", "20645476 183 17533808101704926229", "20905425 154 17907308653917122591", "21650355 55 18338507655430235272", "22182313 1 17537167943579905685", "23184049 29 17906454681348674196", "2334 1 17402340767877137437", "23402539 116 18270951440558074061", "23728640 28 18337951289587514210", "257057 1 17764298844404872796", "266924 87 18048868611773565701", "2748010 2 18265629684052169861", "43471831 8 18191024499786598993", "465052 167 17677914472835396273", "5364581 5 18053922212840292064", "58807428 26 18338242544204718929", "6338986 31 17405984532063042911", "7364860 26 17836369246182931415", "81228 2 18194949971130461762", "9709674 26 18343303704054942302" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36142, 10, -2 }, { 598, 10, -2 }, { 445, 10, -2 }, { 96, 10, -2 }, { 657, 10, -2 }, { 337, 10, -2 }, { -9, 10, -2 }, { -157, 10, -2 }, { -193, 10, -2 }, { -171, 10, -2 }, { 65, 10, -2 }, { 31, 10, -2 }, { 32, 10, -2 }, { 18, 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 { 74744, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2106, 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 { 1, 21, 22, 33, 26, 16, 11, 34, 27, 24, 10, 12, 30, 7, 25, 6, 3, 23, 4, 17, 19, 29, 9, 5, 15, 31, 20, 8, 28, 14, 32, 2, 13, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 1.51", "11 0.27", "12 -0.15", "13 -0.3", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.27", "19 0.27", "2 -0.35", "24 0.15", "25 0.27", "26 0.15", "27 0.15", "28 0.15", "3 -0.77", "35 0.5", "36 0.5", "4 -0.77", "5 -0.7", "6 0.03", "7 -0.81", "8 -0.18", "9 0.18" } }, { 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 { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 cation", "4 1 3 4 5 anion", "5 6 8 10 12 13 rings", "6 10 12 14 15 16 17 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 1 } } }