PC-Compounds ::= { { id { id cid 644591 }, 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 }, element { f, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 9, 9, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 11, 8, 6, 8, 18, 6, 13, 8, 11, 12, 9, 10, 13, 14, 10, 19, 20, 15, 16, 21, 22, 23, 24, 25, 17, 26, 17, 27, 28 }, order { single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -16339, 10, -4 }, { -4407, 10, -4 }, { 2011, 10, -4 }, { 23061, 10, -4 }, { -21288, 10, -4 }, { 16157, 10, -4 }, { 43218, 10, -4 }, { -7285, 10, -4 }, { 21722, 10, -4 }, { 35602, 10, -4 }, { -25301, 10, -4 }, { -3071, 10, -3 }, { 36524, 10, -4 }, { 58079, 10, -4 }, { -38737, 10, -4 }, { -44146, 10, -4 }, { -4816, 10, -3 }, { -1457, 10, -4 }, { 16536, 10, -4 }, { 40388, 10, -4 }, { -27789, 10, -4 }, { 41912, 10, -4 }, { 61836, 10, -4 }, { 6237, 10, -3 }, { 61686, 10, -4 }, { -41859, 10, -4 }, { -51482, 10, -4 }, { -58619, 10, -4 } }, y { { -18732, 10, -4 }, { 19084, 10, -4 }, { -2732, 10, -4 }, { -13149, 10, -4 }, { 3684, 10, -4 }, { -2002, 10, -4 }, { -242, 10, -4 }, { 7409, 10, -4 }, { 10184, 10, -4 }, { 11002, 10, -4 }, { -9436, 10, -4 }, { 13261, 10, -4 }, { -11972, 10, -4 }, { 299, 10, -4 }, { -12978, 10, -4 }, { 9718, 10, -4 }, { -34, 10, -2 }, { -11916, 10, -4 }, { 19302, 10, -4 }, { 20439, 10, -4 }, { 23525, 10, -4 }, { -21078, 10, -4 }, { 3322, 10, -4 }, { -9455, 10, -4 }, { 7434, 10, -4 }, { -23193, 10, -4 }, { 17171, 10, -4 }, { -616, 10, -3 } }, z { { -6341, 10, -4 }, { -4574, 10, -4 }, { 1209, 10, -4 }, { 3978, 10, -4 }, { -213, 10, -4 }, { 1021, 10, -4 }, { 576, 10, -4 }, { -1482, 10, -4 }, { -22, 10, -2 }, { -2406, 10, -4 }, { -2733, 10, -4 }, { 3538, 10, -4 }, { 3677, 10, -4 }, { 428, 10, -4 }, { -1499, 10, -4 }, { 4769, 10, -4 }, { 2251, 10, -4 }, { 3854, 10, -4 }, { -4611, 10, -4 }, { -4885, 10, -4 }, { 56, 10, -2 }, { 611, 10, -3 }, { 10253, 10, -4 }, { -2106, 10, -4 }, { -7058, 10, -4 }, { -3458, 10, -4 }, { 7704, 10, -4 }, { 3214, 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 "0009D5EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 525368, 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 18341332287727354823", "10968037 39 18335140911901695463", "12107183 9 17690844458298549330", "12236239 1 18335422365741140652", "12251169 10 18413671309428138149", "13167823 11 18410011035330119554", "13288520 33 18412827979962469596", "15196674 1 18410292510185315978", "15242433 33 18410293601233720150", "15375462 189 18333728005094990440", "15536298 74 18341049709133511248", "17804303 29 18201720682499251225", "17834072 33 18411139164446301596", "1813 80 17530973449169984070", "18186145 218 17095518521724809080", "19050596 39 18408602569735739768", "19422 9 18408887343168127971", "200 152 18411698789941931688", "20279233 1 15841555179975340068", "20281475 54 18410566284349150394", "20645477 70 18336827481694013970", "21267235 1 18409456902823263562", "22485316 2 18408884022994988305", "2297311 6 18059586775548044148", "23035841 295 18412829058600796918", "23402539 116 18413383241676537364", "23402655 69 18335137557917463076", "23463225 33 18409730642874941711", "23557571 272 18272376334824451476", "23559900 14 18272643584384278769", "26918003 58 17530967990076678832", "300161 21 18411130325224193392", "3545911 37 18413390921278496464", "42 15 18408042905099944972", "4214541 1 18411700971891040345", "474 4 17677900213338498212", "5104073 3 18410573993836410192", "542803 24 17240486905370539500", "59755656 520 13398627247407929437", "77779 3 18411702084102661376", "9709674 26 18411426102410916422" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32675, 10, -2 }, { 1132, 10, -2 }, { 16, 10, -1 }, { 68, 10, -2 }, { 485, 10, -2 }, { 5, 10, -2 }, { -1, 10, -2 }, { 66, 10, -2 }, { -99, 10, -2 }, { -6, 10, -1 }, { 11, 10, -2 }, { -8, 10, -2 }, { 1, 10, -2 }, { -59, 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 { 706296, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1792, 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, 2, 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 { "25", "1 -0.19", "10 -0.15", "11 0.19", "12 -0.15", "13 0.16", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.37", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.55", "4 -0.62", "5 0.09", "6 0.43", "7 -0.14", "8 0.54", "9 -0.15" } }, { 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 { 3, 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 2 acceptor", "1 3 donor", "6 4 6 7 9 10 13 rings", "6 5 11 12 15 16 17 rings" } } }, count { heavy-atom 17, 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 3 } } }