PC-Compounds ::= { { id { id cid 54693422 }, 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 }, element { f, o, o, o, n, 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, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 19 }, aid2 { 18, 11, 31, 8, 15, 6, 7, 8, 10, 12, 13, 14, 9, 11, 15, 11, 20, 21, 22, 23, 16, 24, 17, 25, 19, 18, 26, 18, 27, 28, 29, 30 }, order { single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 54996, 10, -4 }, { -39595, 10, -4 }, { -5068, 10, -4 }, { -32868, 10, -4 }, { 838, 10, -4 }, { -374, 10, -3 }, { 14854, 10, -4 }, { -8298, 10, -4 }, { -22987, 10, -4 }, { -16904, 10, -4 }, { -26708, 10, -4 }, { 5851, 10, -4 }, { 23086, 10, -4 }, { 20183, 10, -4 }, { -32962, 10, -4 }, { 36645, 10, -4 }, { 33742, 10, -4 }, { 41974, 10, -4 }, { -43041, 10, -4 }, { -20553, 10, -4 }, { 1277, 10, -3 }, { 655, 10, -4 }, { 1159, 10, -3 }, { 19074, 10, -4 }, { 13926, 10, -4 }, { 4305, 10, -3 }, { 379, 10, -2 }, { -53012, 10, -4 }, { -40738, 10, -4 }, { -42829, 10, -4 }, { -45681, 10, -4 } }, y { { -8403, 10, -4 }, { 14878, 10, -4 }, { -18048, 10, -4 }, { -21474, 10, -4 }, { 4637, 10, -4 }, { 17908, 10, -4 }, { 1259, 10, -4 }, { -6177, 10, -4 }, { -2829, 10, -4 }, { 20536, 10, -4 }, { 10076, 10, -4 }, { 29313, 10, -4 }, { 6017, 10, -4 }, { -6765, 10, -4 }, { -13642, 10, -4 }, { 275, 10, -3 }, { -10032, 10, -4 }, { -5275, 10, -4 }, { -14729, 10, -4 }, { 30738, 10, -4 }, { 27078, 10, -4 }, { 38568, 10, -4 }, { 3144, 10, -3 }, { 12113, 10, -4 }, { -1047, 10, -3 }, { 6417, 10, -4 }, { -1626, 10, -3 }, { -12481, 10, -4 }, { -7885, 10, -4 }, { -24916, 10, -4 }, { 7537, 10, -4 } }, z { { -106, 10, -4 }, { -572, 10, -4 }, { -1329, 10, -4 }, { -10922, 10, -4 }, { 358, 10, -4 }, { 1012, 10, -4 }, { 236, 10, -4 }, { -407, 10, -4 }, { -645, 10, -4 }, { 717, 10, -4 }, { -281, 10, -4 }, { 3252, 10, -4 }, { -9971, 10, -4 }, { 10325, 10, -4 }, { -145, 10, -3 }, { -10089, 10, -4 }, { 10207, 10, -4 }, { 1, 10, -4 }, { 9663, 10, -4 }, { 1543, 10, -4 }, { 11441, 10, -4 }, { 5987, 10, -4 }, { -5814, 10, -4 }, { -18024, 10, -4 }, { 18405, 10, -4 }, { -18056, 10, -4 }, { 18073, 10, -4 }, { 5797, 10, -4 }, { 17874, 10, -4 }, { 1364, 10, -3 }, { -2371, 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 "03428E2E00000003" }, { 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 { 705367, 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 { 25373, 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 { "10062212 137 18335136484096498211", "10616163 171 18410012100376838706", "11046707 91 18411699885063575015", "11132069 177 18341331102268284569", "11543360 7 15936690470850436071", "11578080 2 17751890667134894668", "12236239 1 18040438755033429956", "12553582 1 18338793519852868923", "13103583 49 17974605595505959411", "13140716 1 18412830209436125105", "13288520 33 18410577275228509094", "13296908 3 18343294898786669752", "13538477 17 18262233318308905720", "13760787 19 17968096382740586963", "15196674 1 18409731780909666076", "15375462 189 18261116278719076577", "15536298 74 18270961374553990736", "16752209 62 18337657677212663599", "16945 1 18342738464731380457", "17804303 29 18342458153585104241", "18186145 218 15068625997819070956", "18222031 100 18129375063770645879", "19141452 34 17775007925121002271", "19422 9 18113902654075635282", "200 152 18113056038996967050", "20028762 73 17915182536611946839", "20510252 161 18271808990902974856", "20600515 1 18129391418774468044", "21029758 27 18334299807318860853", "21267235 1 18335712649427120426", "22182313 1 18191565649103711053", "22646028 28 18334011696522959722", "2297311 6 18271257045061785334", "2334 1 18267581506449978153", "23366157 5 18044653337353084428", "23402539 116 18412821374534942094", "23557571 272 18201442458686163466", "23559900 14 18200593584676165838", "2748010 2 18267290105819716221", "335352 9 18411699881655045813", "34934 24 18264765472291958185", "465052 167 18194133021676542435", "474 4 17314240045624289524", "5104073 3 18410009936177253736", "57096353 35 18113908190636548926", "5902787 121 18413103978708587520", "7364860 26 18055352702135076840", "77492 1 17968098577811837864", "7970288 3 18339359793995673375", "8863177 126 17681846429665058147", "9709674 26 18410019814713193254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36115, 10, -2 }, { 849, 10, -2 }, { 239, 10, -2 }, { 93, 10, -2 }, { 362, 10, -2 }, { 119, 10, -2 }, { 0, 10, 0 }, { -402, 10, -2 }, { -3, 10, -2 }, { -168, 10, -2 }, { 14, 10, -2 }, { 25, 10, -2 }, { -22, 10, -2 }, { -48, 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 { 778724, 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 { 1995, 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 { 3, 1, 2, 4, 5 } } } } }, 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 { "25", "1 -0.19", "10 -0.15", "11 0.08", "12 0.14", "13 -0.15", "14 -0.15", "15 0.49", "16 -0.15", "17 -0.15", "18 0.19", "19 0.06", "2 -0.53", "20 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "31 0.45", "4 -0.57", "5 -0.29", "6 -0.03", "7 0.12", "8 0.62", "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 { 2, 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 { "5", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 5 6 8 9 10 11 rings", "6 7 13 14 16 17 18 rings" } } }, count { heavy-atom 19, 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 19 } } }