PC-Compounds ::= { { id { id cid 676829 }, 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 }, element { cl, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 12, 12, 13, 13, 15, 15, 16, 16 }, aid2 { 17, 14, 10, 11, 10, 14, 21, 11, 14, 22, 9, 10, 11, 9, 12, 13, 18, 15, 19, 16, 20, 17, 23, 17, 24 }, order { single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 54972, 10, -4 }, { -49159, 10, -4 }, { -252, 10, -2 }, { 414, 10, -4 }, { -35249, 10, -4 }, { -22618, 10, -4 }, { -11227, 10, -4 }, { 13247, 10, -4 }, { 81, 10, -4 }, { -24267, 10, -4 }, { -10274, 10, -4 }, { 19735, 10, -4 }, { 20028, 10, -4 }, { -3505, 10, -3 }, { 3257, 10, -3 }, { 32862, 10, -4 }, { 39134, 10, -4 }, { -209, 10, -4 }, { 14786, 10, -4 }, { 15306, 10, -4 }, { -44399, 10, -4 }, { -22493, 10, -4 }, { 37334, 10, -4 }, { 37856, 10, -4 } }, y { { 10067, 10, -4 }, { 1802, 10, -3 }, { -25497, 10, -4 }, { 14785, 10, -4 }, { -4771, 10, -4 }, { 15094, 10, -4 }, { -6096, 10, -4 }, { -7682, 10, -4 }, { -13289, 10, -4 }, { -13259, 10, -4 }, { 8749, 10, -4 }, { -44, 10, -2 }, { -5317, 10, -4 }, { 905, 10, -3 }, { 1063, 10, -4 }, { 147, 10, -4 }, { 3337, 10, -4 }, { -24156, 10, -4 }, { -6101, 10, -4 }, { -774, 10, -3 }, { -9193, 10, -4 }, { 25255, 10, -4 }, { 3499, 10, -4 }, { 1863, 10, -4 } }, z { { 81, 10, -4 }, { 212, 10, -4 }, { -233, 10, -4 }, { 136, 10, -4 }, { -34, 10, -4 }, { 167, 10, -4 }, { -58, 10, -4 }, { -88, 10, -4 }, { -137, 10, -4 }, { -122, 10, -4 }, { 91, 10, -4 }, { -12131, 10, -4 }, { 1201, 10, -3 }, { 106, 10, -4 }, { -12079, 10, -4 }, { 12063, 10, -4 }, { 18, 10, -4 }, { -225, 10, -4 }, { -21672, 10, -4 }, { 21509, 10, -4 }, { -72, 10, -4 }, { 271, 10, -4 }, { -2154, 10, -3 }, { 21563, 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 "000A53DD00000001" }, { 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 { 464079, 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 { 35561, 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 { "10366900 7 17346875632967339169", "10498660 4 18341615901644861728", "10646746 165 18412261761776416712", "11132069 177 18409451375216022077", "11543360 7 15769476674169097485", "12236239 1 17822009817945832250", "12403814 3 17458341919069178653", "12500047 106 18343299266889839519", "13214271 11 18272367611260258470", "13538477 17 18259702293854500138", "13583140 156 17022621979394264241", "13760787 19 18333447638589289066", "15196674 1 18410855442953593347", "15219456 202 17917716790358466806", "15375358 24 18202844335842740501", "15669948 3 18409722984822048547", "15775835 57 18187365415594890496", "16945 1 18411138026490867247", "17980427 23 18188491388574369132", "19050596 39 17821446863433745168", "200 152 15936682752699188138", "20279233 1 17918275341911897038", "20510252 161 18200596878547356129", "20645477 56 18411984646091258697", "20645477 70 16702029625761972790", "20871999 31 18272363205114514191", "23402539 116 18412539946945302982", "23402655 69 17131834235560241576", "23557571 272 18201162151676930214", "23559900 14 18271530810593526134", "2838139 119 17912919776336899888", "293599 30 18339365158889016389", "296302 2 18411981343066229269", "3472631 163 18409168813623570661", "34934 24 18408881815513569511", "4340502 62 16515977965118497225", "465052 167 9943221789081730733", "474 4 17169278237726450596", "5104073 3 18335139765156101186", "7364860 26 18196651783413696966", "77492 1 17676485068668974670" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33387, 10, -2 }, { 962, 10, -2 }, { 182, 10, -2 }, { 96, 10, -2 }, { 16, 10, -1 }, { 39, 10, -2 }, { 0, 10, 0 }, { -479, 10, -2 }, { -8, 10, -2 }, { -205, 10, -2 }, { 0, 10, 0 }, { 94, 10, -2 }, { 5, 10, -2 }, { -6, 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 { 702271, 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 { 1896, 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 } } } } }, 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 { "24", "1 -0.18", "10 0.62", "11 0.62", "12 -0.15", "13 -0.15", "14 0.5", "15 -0.15", "16 -0.15", "17 0.18", "18 0.15", "19 0.15", "2 -0.38", "20 0.15", "21 0.37", "22 0.37", "23 0.15", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.49", "6 -0.49", "7 0.03", "8 0.03", "9 -0.18" } }, { 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 { 14, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 5 6 7 10 11 14 rings", "6 8 12 13 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 5 } } }