PC-Compounds ::= { { id { id cid 97711 }, 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 }, element { o, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 4, 5, 3, 6, 20, 4, 7, 8, 15, 16, 6, 9, 17, 18, 19, 21, 22, 23, 24, 25, 26, 10, 11, 12, 27, 13, 28, 14, 29, 14, 30, 31 }, order { 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 } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 9, below 17, 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 }, conformers { { x { { -7441, 10, -4 }, { -22484, 10, -4 }, { -28939, 10, -4 }, { -21249, 10, -4 }, { -1217, 10, -4 }, { -8118, 10, -4 }, { -29628, 10, -4 }, { -43255, 10, -4 }, { 13491, 10, -4 }, { 22833, 10, -4 }, { 17722, 10, -4 }, { 36392, 10, -4 }, { 3128, 10, -3 }, { 40614, 10, -4 }, { -25319, 10, -4 }, { -22013, 10, -4 }, { -2148, 10, -4 }, { -6468, 10, -4 }, { -3828, 10, -4 }, { -2698, 10, -3 }, { -34695, 10, -4 }, { -35239, 10, -4 }, { -19716, 10, -4 }, { -43292, 10, -4 }, { -48539, 10, -4 }, { -49078, 10, -4 }, { 19664, 10, -4 }, { 10644, 10, -4 }, { 4366, 10, -3 }, { 34568, 10, -4 }, { 5117, 10, -3 } }, y { { 6735, 10, -4 }, { -10744, 10, -4 }, { 761, 10, -4 }, { 4312, 10, -4 }, { -4927, 10, -4 }, { -8835, 10, -4 }, { 12877, 10, -4 }, { -3453, 10, -4 }, { -2081, 10, -4 }, { -12381, 10, -4 }, { 10848, 10, -4 }, { -9756, 10, -4 }, { 13473, 10, -4 }, { 3171, 10, -4 }, { 13421, 10, -4 }, { -3633, 10, -4 }, { -13018, 10, -4 }, { -1216, 10, -4 }, { -18155, 10, -4 }, { -12669, 10, -4 }, { 10303, 10, -4 }, { 21092, 10, -4 }, { 16786, 10, -4 }, { -12176, 10, -4 }, { 4641, 10, -4 }, { -6045, 10, -4 }, { -22498, 10, -4 }, { 19023, 10, -4 }, { -17778, 10, -4 }, { 23532, 10, -4 }, { 5213, 10, -4 } }, z { { 9419, 10, -4 }, { -7205, 10, -4 }, { -653, 10, -4 }, { 12193, 10, -4 }, { 3882, 10, -4 }, { -9237, 10, -4 }, { -10135, 10, -4 }, { 3003, 10, -4 }, { 1751, 10, -4 }, { 2887, 10, -4 }, { -1348, 10, -4 }, { 927, 10, -4 }, { -331, 10, -3 }, { -2172, 10, -4 }, { 16726, 10, -4 }, { 19731, 10, -4 }, { 11261, 10, -4 }, { -1695, 10, -3 }, { -13098, 10, -4 }, { -16151, 10, -4 }, { -1951, 10, -3 }, { -5526, 10, -4 }, { -12659, 10, -4 }, { 9647, 10, -4 }, { 8172, 10, -4 }, { -5919, 10, -4 }, { 5277, 10, -4 }, { -2423, 10, -4 }, { 1805, 10, -4 }, { -5755, 10, -4 }, { -3709, 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 "00017DAF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 30609, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10608611 8 18113615690115110596", "10922523 26 18334290933726621068", "10980938 120 18335139782815848442", "11031198 65 18114188553200879382", "11471102 20 18333450941656236966", "12236239 1 18273498970408111698", "12932764 1 18343013419477919104", "13296908 3 18186801357254959664", "13538477 17 18059849605966208374", "13581323 91 17489586753400438826", "14144814 61 18202567258986329010", "14325111 11 18407477764734262728", "14993402 34 18202004321991682052", "15775835 57 18411984688666469908", "16945 1 17060335219256945971", "17844478 74 17676490535893219949", "18186145 218 18412829079521615598", "190213 19 18273495667472791946", "19026448 4 17894349969155157339", "19422 9 18343587343104631587", "200 152 18343017783159371641", "20279233 1 17095246925436636602", "20281407 28 13398636060506214200", "20645476 183 18272367611381876759", "20645477 70 18335983065258851574", "21119208 17 18272653445823855668", "22854114 111 18410575115007580856", "23048698 100 18410577288107947946", "23402539 116 16845569790430754585", "23402655 69 18410573963961756796", "23463225 33 18201440233808883614", "23559900 14 14996281401592940330", "3248919 1 17632298956075672334", "4028521 119 17459174214916870877", "4175511 318 18272927224303665749", "474 4 18193275424007782744", "57812782 119 18113337513688802081", "63268167 104 18410575084953404816", "69090 78 18187365458502664467", "74978 22 17774996946640748170", "77492 1 18273497866511852362", "77779 3 18334013891229947567", "81228 2 15338300989859959618" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27726, 10, -2 }, { 765, 10, -2 }, { 133, 10, -2 }, { 97, 10, -2 }, { 2, 10, -2 }, { 16, 10, -2 }, { 4, 10, -2 }, { 37, 10, -2 }, { -33, 10, -2 }, { 48, 10, -2 }, { -19, 10, -2 }, { -6, 10, -1 }, { 5, 10, -2 }, { -8, 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 { 576651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1582, 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 "2010.05.05" }, value ivec { 1, 7, 6, 2, 5, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.56", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "2 -0.9", "20 0.36", "27 0.15", "28 0.15", "29 0.15", "3 0.27", "30 0.15", "31 0.15", "4 0.28", "5 0.42", "6 0.27", "9 -0.14" } }, { 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 { 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 cation", "1 2 donor", "3 3 7 8 hydrophobe", "6 1 2 3 4 5 6 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }