PC-Compounds ::= { { id { id cid 54679649 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 11, 29, 10, 20, 5, 7, 10, 6, 9, 8, 13, 8, 15, 16, 11, 14, 12, 12, 20, 17, 22, 17, 23, 18, 24, 19, 25, 26, 19, 27, 28, 21, 30, 31, 32 }, order { single, single, double, double, single, single, single, double, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -32877, 10, -4 }, { -8159, 10, -4 }, { -4238, 10, -3 }, { 2937, 10, -4 }, { 2434, 10, -4 }, { 1529, 10, -3 }, { 16207, 10, -4 }, { 24091, 10, -4 }, { -9115, 10, -4 }, { -8794, 10, -4 }, { -21688, 10, -4 }, { -21651, 10, -4 }, { 16868, 10, -4 }, { -7398, 10, -4 }, { 22036, 10, -4 }, { 38151, 10, -4 }, { 5422, 10, -4 }, { 35982, 10, -4 }, { 43948, 10, -4 }, { -3434, 10, -3 }, { -36961, 10, -4 }, { 26741, 10, -4 }, { -15996, 10, -4 }, { 16023, 10, -4 }, { 44502, 10, -4 }, { 6566, 10, -4 }, { 40649, 10, -4 }, { 54769, 10, -4 }, { -40772, 10, -4 }, { -35983, 10, -4 }, { -29948, 10, -4 }, { -47072, 10, -4 } }, y { { 16648, 10, -4 }, { -25096, 10, -4 }, { -10818, 10, -4 }, { -5291, 10, -4 }, { 8431, 10, -4 }, { 13514, 10, -4 }, { -9343, 10, -4 }, { 2276, 10, -4 }, { 16196, 10, -4 }, { -1291, 10, -3 }, { 8611, 10, -4 }, { -4955, 10, -4 }, { 27509, 10, -4 }, { 30067, 10, -4 }, { -2213, 10, -3 }, { 998, 10, -4 }, { 35627, 10, -4 }, { -23098, 10, -4 }, { -11712, 10, -4 }, { -12488, 10, -4 }, { -22035, 10, -4 }, { 3203, 10, -3 }, { 36718, 10, -4 }, { -31153, 10, -4 }, { 9812, 10, -4 }, { 46435, 10, -4 }, { -32913, 10, -4 }, { -12684, 10, -4 }, { 10985, 10, -4 }, { -32302, 10, -4 }, { -20428, 10, -4 }, { -20365, 10, -4 } }, z { { -141, 10, -4 }, { 741, 10, -4 }, { 9609, 10, -4 }, { 241, 10, -4 }, { -82, 10, -4 }, { -25, 10, -3 }, { 293, 10, -4 }, { -12, 10, -4 }, { -23, 10, -3 }, { 454, 10, -4 }, { -8, 10, -4 }, { 299, 10, -4 }, { -593, 10, -4 }, { -569, 10, -4 }, { 575, 10, -4 }, { -32, 10, -4 }, { -748, 10, -4 }, { 546, 10, -4 }, { 249, 10, -4 }, { 483, 10, -4 }, { -10825, 10, -4 }, { -738, 10, -4 }, { -7, 10, -2 }, { 81, 10, -3 }, { -264, 10, -4 }, { -1012, 10, -4 }, { 761, 10, -4 }, { 233, 10, -4 }, { 5, 10, -4 }, { -7211, 10, -4 }, { -19062, 10, -4 }, { -14642, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342586100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 604053, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35833, 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 { "10319926 262 17907550569206279986", "10411042 1 18410292497306331954", "10616163 171 18195247715707429862", "10967382 1 18266178520748317992", "1100329 8 18339083687906820273", "11578080 2 17559652066961061313", "12553582 1 18410856581368229982", "13009979 54 17916883420558298835", "13140716 1 18338517409063081201", "13583140 156 14261058827601050014", "138480 1 14807693849585170444", "14787075 74 18187931715955099010", "14790565 3 17688600780432648292", "15042514 8 18121220870373638034", "15196674 1 18410012113255926642", "15442244 35 18412266172465126201", "16087824 20 18194121807717626533", "16945 1 18193839473045031053", "17357779 13 18262501663559829303", "19591789 44 18410013230142868786", "20510252 161 17982445993463487704", "20645477 70 18046894146729964047", "20739085 24 18191331410108568241", "21029758 11 18410568500520425215", "21029758 27 18335430079170062463", "21267235 1 18410303497076169218", "221490 88 18263367047946351851", "22182313 1 18263060249958950397", "2255824 54 18122909990832652844", "23184049 29 18338235942987534710", "2334 1 18410293596833134369", "23366157 5 18042122231758302988", "23402539 116 18341604893791394806", "23559900 14 18267857457497041312", "2748010 2 18338787940510749997", "3091708 16 9210390653059198752", "335352 9 18266459798146126861", "34934 24 18265044747833989080", "350125 39 18409736175104399537", "352729 6 17834954170539047932", "5104073 3 18338796719866879162", "54173680 148 18122063100791622960", "7364860 26 18195245739895704208", "84936 182 17553768751865417665", "9709674 26 18336827623069141267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40958, 10, -2 }, { 68, 10, -1 }, { 379, 10, -2 }, { 69, 10, -2 }, { 39, 10, -2 }, { 23, 10, -1 }, { 3, 10, -2 }, { -494, 10, -2 }, { -8, 10, -2 }, { -12, 10, -2 }, { 25, 10, -2 }, { 33, 10, -2 }, { -15, 10, -2 }, { -28, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 939067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2123, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "27", "1 -0.53", "10 0.56", "11 0.05", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.49", "21 0.06", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.57", "4 0.29", "5 -0.15", "7 -0.15", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "5 4 5 6 7 8 rings", "6 4 5 9 10 11 12 rings", "6 5 6 9 13 14 17 rings", "6 7 8 15 16 18 19 rings" } } }, count { heavy-atom 21, 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 7 } } }