PC-Compounds ::= { { id { id cid 54676085 }, 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 { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 9, 30, 13, 6, 13, 19, 7, 15, 16, 6, 9, 11, 8, 8, 12, 17, 10, 13, 14, 12, 18, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -21721, 10, -4 }, { -32339, 10, -4 }, { -10442, 10, -4 }, { 36349, 10, -4 }, { -4455, 10, -4 }, { -638, 10, -4 }, { 2275, 10, -3 }, { 12841, 10, -4 }, { -1889, 10, -3 }, { -28161, 10, -4 }, { 5697, 10, -4 }, { 19181, 10, -4 }, { -2398, 10, -3 }, { -43065, 10, -4 }, { 40148, 10, -4 }, { 46725, 10, -4 }, { 15187, 10, -4 }, { 3287, 10, -4 }, { -7347, 10, -4 }, { 26504, 10, -4 }, { -47552, 10, -4 }, { -46092, 10, -4 }, { -47483, 10, -4 }, { 51035, 10, -4 }, { 36454, 10, -4 }, { 36421, 10, -4 }, { 56734, 10, -4 }, { 46079, 10, -4 }, { 4616, 10, -3 }, { -31304, 10, -4 } }, y { { -24503, 10, -4 }, { 2217, 10, -3 }, { 1565, 10, -3 }, { 3322, 10, -4 }, { -7882, 10, -4 }, { 5612, 10, -4 }, { -389, 10, -4 }, { 9377, 10, -4 }, { -11013, 10, -4 }, { -126, 10, -3 }, { -17562, 10, -4 }, { -13836, 10, -4 }, { 13142, 10, -4 }, { -3342, 10, -4 }, { 17312, 10, -4 }, { -6798, 10, -4 }, { 19982, 10, -4 }, { -28165, 10, -4 }, { 25329, 10, -4 }, { -21849, 10, -4 }, { 862, 10, -4 }, { -13816, 10, -4 }, { 1675, 10, -4 }, { 18551, 10, -4 }, { 22272, 10, -4 }, { 2257, 10, -3 }, { -234, 10, -3 }, { -1286, 10, -3 }, { -13307, 10, -4 }, { -25862, 10, -4 } }, z { { 422, 10, -4 }, { -322, 10, -4 }, { 161, 10, -4 }, { 7, 10, -4 }, { 96, 10, -4 }, { 214, 10, -4 }, { 1, 10, -4 }, { 225, 10, -4 }, { 18, 10, -3 }, { -39, 10, -4 }, { -283, 10, -4 }, { -292, 10, -4 }, { -109, 10, -4 }, { -205, 10, -4 }, { 236, 10, -4 }, { -291, 10, -4 }, { 355, 10, -4 }, { -506, 10, -4 }, { 19, 10, -3 }, { -531, 10, -4 }, { 886, 10, -3 }, { -767, 10, -4 }, { -8886, 10, -4 }, { 24, 10, -3 }, { 9281, 10, -4 }, { -8626, 10, -4 }, { -221, 10, -4 }, { -9395, 10, -4 }, { 8506, 10, -4 }, { 836, 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 "03424A7500000001" }, { 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 { 565712, 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 { 30471, 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 { "10411042 1 17113538671855779738", "10608611 8 18411980256529382040", "10967382 1 18410855460138730794", "11132069 177 18410006667553997488", "12390115 104 18128555798548086825", "13140716 1 18122352538806486363", "13221675 6 18410856581257291211", "13380535 76 18411418380033045606", "14144814 61 18408885105305550561", "14325111 11 18410855460518720800", "14897335 6 18338232669884780038", "15042514 8 18265900335785868499", "15196674 1 18410855451580581132", "15219456 202 18271812254877789558", "15442244 35 18265612070423106242", "15536298 74 18342458089218694942", "16945 1 18410575106486165959", "18186145 218 18199474263957990332", "200 152 17774999089750314119", "20510252 161 18271810086272785089", "21029758 11 18343577469528933409", "21267235 1 18410301297868128442", "21501502 16 18338792308492464075", "23402539 116 18341604937146983511", "23402655 69 18270670975347103389", "23463225 33 18335136471432992986", "23557571 272 18201449068530095020", "23559900 14 18271805684469006186", "2748010 2 18193563272609829007", "335352 9 18194401096106622998", "4214541 1 18410856542860989924", "474 4 17241616194344643836", "4990 188 18059582347679082550", "5104073 3 18410293583985208704", "528886 8 18411414037836810299", "53812653 166 18343298193253270424", "54173680 148 18264772245107847979", "6333449 129 18411135814340032277", "69090 78 18272367589833095975", "7364860 26 18124596384225292198", "8809292 202 18262240026858145651", "9709674 26 18341899562812842726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30757, 10, -2 }, { 771, 10, -2 }, { 214, 10, -2 }, { 59, 10, -2 }, { 341, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 134, 10, -2 }, { -5, 10, -2 }, { -68, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { -1, 10, -2 }, { 5, 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 { 659032, 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 { 1712, 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 { "21", "1 -0.53", "10 -0.12", "11 -0.15", "12 -0.15", "13 0.62", "14 0.14", "15 0.37", "16 0.37", "17 0.15", "18 0.15", "19 0.37", "2 -0.57", "20 0.15", "3 -0.55", "30 0.45", "4 -0.84", "5 0.03", "6 0.12", "7 0.1", "8 -0.15", "9 0.05" } }, { 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 { "6", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 cation", "6 3 5 6 9 10 13 rings", "6 5 6 7 8 11 12 rings" } } }, count { heavy-atom 16, 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 15 } } }