PC-Compounds ::= { { id { id cid 29168725 }, 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 }, element { s, o, o, o, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 15, 21, 9, 14, 7, 9, 11, 11, 14, 12, 13, 9, 10, 14, 15, 22, 16, 23, 17, 24, 19, 18, 25, 18, 26, 27, 20, 28, 21, 29, 30 }, order { double, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 9, lbottom 14, right 10, rtop 15, rbottom 22, 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 }, conformers { { x { { -29041, 10, -4 }, { 26285, 10, -4 }, { 6213, 10, -4 }, { 16815, 10, -4 }, { -10574, 10, -4 }, { -5033, 10, -4 }, { -20588, 10, -4 }, { 12676, 10, -4 }, { 2707, 10, -4 }, { 25514, 10, -4 }, { -14186, 10, -4 }, { -19801, 10, -4 }, { -31052, 10, -4 }, { 7557, 10, -4 }, { 30326, 10, -4 }, { -29479, 10, -4 }, { -4073, 10, -3 }, { -39942, 10, -4 }, { 39138, 10, -4 }, { 40608, 10, -4 }, { 32587, 10, -4 }, { 33481, 10, -4 }, { -11767, 10, -4 }, { -3172, 10, -3 }, { -28879, 10, -4 }, { -48855, 10, -4 }, { -47474, 10, -4 }, { 43939, 10, -4 }, { 4674, 10, -3 }, { 30379, 10, -4 } }, y { { 24574, 10, -4 }, { -13279, 10, -4 }, { -8953, 10, -4 }, { 35479, 10, -4 }, { 6423, 10, -4 }, { 2997, 10, -3 }, { -3959, 10, -4 }, { 13375, 10, -4 }, { 2332, 10, -4 }, { 9561, 10, -4 }, { 19923, 10, -4 }, { -15002, 10, -4 }, { -2937, 10, -4 }, { 27468, 10, -4 }, { -4304, 10, -4 }, { -25025, 10, -4 }, { -1296, 10, -3 }, { -24004, 10, -4 }, { -10142, 10, -4 }, { -23566, 10, -4 }, { -24975, 10, -4 }, { 16912, 10, -4 }, { -15902, 10, -4 }, { 5497, 10, -4 }, { -33613, 10, -4 }, { -12188, 10, -4 }, { -31811, 10, -4 }, { -5386, 10, -4 }, { -31255, 10, -4 }, { -33209, 10, -4 } }, z { { -10194, 10, -4 }, { -9934, 10, -4 }, { 5714, 10, -4 }, { 322, 10, -3 }, { -253, 10, -4 }, { -669, 10, -4 }, { 464, 10, -4 }, { 914, 10, -4 }, { 2289, 10, -4 }, { -459, 10, -4 }, { -3142, 10, -4 }, { -8022, 10, -4 }, { 9631, 10, -4 }, { 1048, 10, -4 }, { -564, 10, -4 }, { -7341, 10, -4 }, { 10311, 10, -4 }, { 1827, 10, -4 }, { 8238, 10, -4 }, { 4004, 10, -4 }, { -7082, 10, -4 }, { -1261, 10, -4 }, { -15289, 10, -4 }, { 16456, 10, -4 }, { -13961, 10, -4 }, { 17478, 10, -4 }, { 2362, 10, -4 }, { 16677, 10, -4 }, { 8475, 10, -4 }, { -13716, 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 "01BD145500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 935726, 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 { 30461, 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 18050286169638701860", "1100329 8 15818756419720898190", "11578080 2 17630583808684978857", "11680986 33 18340190938733471081", "12035758 1 18268156353599739041", "12107183 9 18270134430979238347", "12363563 72 18407763633594905890", "12403259 327 16056882472213454459", "12553582 1 18412547638852292238", "12714826 92 18260836942730953223", "12839892 36 17764850773889158792", "13083527 12 18195225931580102330", "13140716 1 18339642222654648616", "13149001 5 18119220936148682997", "13533116 47 18055637476390670811", "138480 1 14807977523653494088", "14787075 74 18187649154452006322", "14790565 3 17617384316921379996", "14844126 61 18120077408546502354", "14863182 85 17613443663120430781", "15042514 8 18121502353824186754", "15442244 35 18341338876607353521", "17492 89 18263646178193458362", "17818456 19 17845395309456218177", "1813 80 18338530702097930679", "19141452 34 18272373040552828427", "19591789 44 17187291162423514769", "20291156 8 18410295804604924418", "20645477 70 18048300426333676823", "21285901 2 17535721304099135719", "21452121 199 18336255821430456312", "221490 88 18335984246063179944", "2255824 54 17978797027534155380", "23184049 29 18410009914496441262", "23557571 272 18270397179613662058", "23559900 14 18195799679709027290", "2748010 2 18339067229370400852", "3084891 72 17762609599545183333", "3091708 16 9065995085070285952", "3421961 26 18266462186063482323", "54173680 148 18266177227820834576", "6992083 37 18200333038579281729", "7097593 13 18199758101409216035", "7364860 26 18124879207547018008", "9709674 26 17911232820118636254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40845, 10, -2 }, { 763, 10, -2 }, { 405, 10, -2 }, { 95, 10, -2 }, { 143, 10, -2 }, { 215, 10, -2 }, { -3, 10, -2 }, { -659, 10, -2 }, { 72, 10, -2 }, { -45, 10, -2 }, { -47, 10, -2 }, { -33, 10, -2 }, { -23, 10, -2 }, { 71, 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 { 89059, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 223, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 1, 2, 5, 6, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.38", "10 -0.11", "11 0.65", "12 -0.15", "13 -0.15", "14 0.3", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.01", "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 -0.57", "30 0.15", "4 -0.86", "5 -0.24", "6 -0.66", "7 0.12", "8 0.03", "9 0.62" } }, { 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 { 22, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "5 2 15 19 20 21 rings", "6 5 6 8 9 11 14 rings", "6 7 12 13 16 17 18 rings" } } }, count { heavy-atom 21, 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 } } }