PC-Compounds ::= { { id { id cid 873281 }, 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, 33, 34 }, element { o, o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22 }, aid2 { 9, 11, 21, 22, 14, 7, 9, 11, 11, 14, 25, 10, 13, 9, 14, 15, 12, 23, 16, 19, 17, 24, 18, 26, 17, 27, 28, 20, 21, 29, 30, 31, 22, 32, 33, 34 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 14, right 15, rtop 18, rbottom 26, parity any, type planar } }, 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, 33, 34 }, conformers { { x { { -4911, 10, -4 }, { -15547, 10, -4 }, { 56881, 10, -4 }, { 28362, 10, -4 }, { -11231, 10, -4 }, { 6031, 10, -4 }, { -25349, 10, -4 }, { 12267, 10, -4 }, { -2016, 10, -4 }, { -29583, 10, -4 }, { -7657, 10, -4 }, { -43172, 10, -4 }, { -34444, 10, -4 }, { 16595, 10, -4 }, { 21697, 10, -4 }, { -52395, 10, -4 }, { -48032, 10, -4 }, { 36194, 10, -4 }, { -4784, 10, -3 }, { 43562, 10, -4 }, { 44153, 10, -4 }, { 56435, 10, -4 }, { -2291, 10, -3 }, { -31604, 10, -4 }, { 8577, 10, -4 }, { 189, 10, -2 }, { -63007, 10, -4 }, { -552, 10, -2 }, { -40787, 10, -4 }, { -48823, 10, -4 }, { -5754, 10, -3 }, { 40346, 10, -4 }, { 42818, 10, -4 }, { 65897, 10, -4 } }, y { { 16723, 10, -4 }, { -27874, 10, -4 }, { 4844, 10, -4 }, { -16104, 10, -4 }, { -5273, 10, -4 }, { -21535, 10, -4 }, { -202, 10, -3 }, { 1309, 10, -4 }, { 5245, 10, -4 }, { 10649, 10, -4 }, { -18805, 10, -4 }, { 13768, 10, -4 }, { -11625, 10, -4 }, { -12687, 10, -4 }, { 10835, 10, -4 }, { 4191, 10, -4 }, { -8504, 10, -4 }, { 8614, 10, -4 }, { 27343, 10, -4 }, { 8395, 10, -4 }, { 6494, 10, -4 }, { 6015, 10, -4 }, { 1812, 10, -3 }, { -2133, 10, -3 }, { -31268, 10, -4 }, { 2126, 10, -3 }, { 6499, 10, -4 }, { -15889, 10, -4 }, { 35045, 10, -4 }, { 27884, 10, -4 }, { 29742, 10, -4 }, { 9733, 10, -4 }, { 5833, 10, -4 }, { 493, 10, -3 } }, z { { 5808, 10, -4 }, { -4933, 10, -4 }, { 6522, 10, -4 }, { -1519, 10, -4 }, { 319, 10, -4 }, { -1849, 10, -4 }, { 766, 10, -4 }, { 982, 10, -4 }, { 2431, 10, -4 }, { -3021, 10, -4 }, { -211, 10, -3 }, { -2586, 10, -4 }, { 4981, 10, -4 }, { -848, 10, -4 }, { 1492, 10, -4 }, { 1632, 10, -4 }, { 5415, 10, -4 }, { 41, 10, -3 }, { -6637, 10, -4 }, { -11232, 10, -4 }, { 10987, 10, -4 }, { -7009, 10, -4 }, { -7187, 10, -4 }, { 8889, 10, -4 }, { -331, 10, -3 }, { 2839, 10, -4 }, { 2042, 10, -4 }, { 8888, 10, -4 }, { -3331, 10, -4 }, { -17525, 10, -4 }, { -2151, 10, -4 }, { -21459, 10, -4 }, { 2169, 10, -3 }, { -12108, 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 "000D534100000003" }, { 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 { 798252, 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 { 40598, 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 { "10 15 18336822117427392608", "11552529 35 16734683102272045362", "11646440 116 17988371450155682625", "12107183 9 17391334231012624505", "12236239 1 17967249819592163136", "12390115 104 18270975552800074121", "12403259 118 18186515531460982692", "12403259 415 18271522086935004552", "12403814 3 17748819739510326687", "12596602 18 16298671667683147633", "12788726 201 17845656941162256024", "12969540 114 17417804045790740029", "13140716 1 18125719238857449272", "13785724 45 17684921411374028746", "14341114 328 17313101960235578456", "14790565 3 18411423877580667480", "15042514 8 18121785190976092835", "15099037 51 18342460369566721700", "15196674 1 18410575046267056971", "1601671 61 18335420153764918236", "17138139 8 12678882516091283092", "17980427 23 17676214576287468757", "19784866 170 18334577927752007507", "19784866 9 18333728005459019826", "200 152 15123516912612276600", "20602899 9 15554451824654041495", "20645477 56 18413389864679657327", "21033648 29 18271795839592224233", "21267235 1 18338807813271681091", "21279426 13 18269843025568517078", "21421861 104 17604979322420984914", "21709351 56 18409162242407912917", "22182313 1 18270139962222252095", "23227448 37 18270118057698651341", "23402539 116 18272928353611136516", "23559900 14 18052814750157158451", "23569914 152 16478258998888361557", "293599 30 18413108346763875169", "3004659 81 18335424544033462278", "335352 9 18412826902395144500", "34934 24 18341608231091642938", "350125 39 18410858793893338553", "3545911 37 18411984654596862289", "3759504 43 18114184171902130083", "495365 180 17203601615027727858", "5104073 3 18261961717904900227", "5385378 56 18270128911408426219", "542803 24 17821730550392615500", "59755656 215 18342462500572095006", "59755656 520 17458344173605710562", "7226269 152 18131348626891512800", "9981440 41 18260832575271810523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41931, 10, -2 }, { 1257, 10, -2 }, { 23, 10, -1 }, { 84, 10, -2 }, { 434, 10, -2 }, { 53, 10, -2 }, { -1, 10, -2 }, { -567, 10, -2 }, { 9, 10, -2 }, { -215, 10, -2 }, { 43, 10, -2 }, { 51, 10, -2 }, { -13, 10, -2 }, { 54, 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 { 929562, 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 { 2227, 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 { 3, 6, 11, 2, 7, 1, 5, 10, 8, 4, 9, 12 } } } } }, 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 { "31", "1 -0.57", "10 -0.15", "11 0.69", "12 -0.14", "13 -0.15", "14 0.62", "15 -0.1", "16 -0.15", "17 -0.15", "18 -0.05", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.01", "22 -0.01", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "3 -0.28", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.12", "8 0.03", "9 0.62" } }, { 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 { 24, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 3 18 20 21 22 rings", "6 5 6 8 9 11 14 rings", "6 7 10 12 13 16 17 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }