PC-Compounds ::= { { id { id cid 39346009 }, 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, 35, 36, 37 }, element { br, br, o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 20, 22, 10, 12, 19, 25, 15, 34, 8, 10, 11, 12, 26, 10, 12, 13, 16, 17, 14, 27, 15, 18, 19, 22, 28, 23, 29, 20, 30, 21, 21, 31, 24, 24, 32, 33, 35, 36, 37 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 12, right 13, rtop 14, rbottom 27, parity same, 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, 35, 36, 37 }, conformers { { x { { 41117, 10, -4 }, { -3859, 10, -3 }, { -1943, 10, -4 }, { -6191, 10, -4 }, { 43904, 10, -4 }, { 25793, 10, -4 }, { -20268, 10, -4 }, { -21216, 10, -4 }, { 575, 10, -4 }, { -6815, 10, -4 }, { -31337, 10, -4 }, { -8878, 10, -4 }, { 13974, 10, -4 }, { 2357, 10, -3 }, { 2918, 10, -3 }, { -29682, 10, -4 }, { -44141, 10, -4 }, { 27126, 10, -4 }, { 38347, 10, -4 }, { 36292, 10, -4 }, { 41902, 10, -4 }, { -40828, 10, -4 }, { -55287, 10, -4 }, { -5363, 10, -3 }, { 37028, 10, -4 }, { -30096, 10, -4 }, { 18448, 10, -4 }, { -20027, 10, -4 }, { -46045, 10, -4 }, { 22753, 10, -4 }, { 49062, 10, -4 }, { -65261, 10, -4 }, { -62421, 10, -4 }, { 19599, 10, -4 }, { 4261, 10, -3 }, { 2695, 10, -3 }, { 36504, 10, -4 } }, y { { -11904, 10, -4 }, { -40005, 10, -4 }, { -5723, 10, -4 }, { 41277, 10, -4 }, { -1399, 10, -3 }, { 6553, 10, -4 }, { 923, 10, -3 }, { 23186, 10, -4 }, { 18228, 10, -4 }, { 5378, 10, -4 }, { 892, 10, -4 }, { 29442, 10, -4 }, { 19459, 10, -4 }, { 8582, 10, -4 }, { 2467, 10, -4 }, { -12914, 10, -4 }, { 6314, 10, -4 }, { 43, 10, -2 }, { -7929, 10, -4 }, { -6096, 10, -4 }, { -12209, 10, -4 }, { -21298, 10, -4 }, { -2071, 10, -4 }, { -15878, 10, -4 }, { -25289, 10, -4 }, { 27934, 10, -4 }, { 29363, 10, -4 }, { -17696, 10, -4 }, { 16952, 10, -4 }, { 9067, 10, -4 }, { -20317, 10, -4 }, { 2142, 10, -4 }, { -22271, 10, -4 }, { 14014, 10, -4 }, { -28915, 10, -4 }, { -22502, 10, -4 }, { -33312, 10, -4 } }, z { { 34238, 10, -4 }, { 2571, 10, -4 }, { 2181, 10, -4 }, { -1691, 10, -4 }, { -17954, 10, -4 }, { -21245, 10, -4 }, { 4, 10, -4 }, { -113, 10, -3 }, { 461, 10, -4 }, { 1047, 10, -4 }, { -1, 10, -3 }, { -931, 10, -4 }, { 1168, 10, -4 }, { 2543, 10, -4 }, { -867, 10, -3 }, { 1098, 10, -4 }, { -1131, 10, -4 }, { 15332, 10, -4 }, { -7092, 10, -4 }, { 16909, 10, -4 }, { 5697, 10, -4 }, { 1083, 10, -4 }, { -1147, 10, -4 }, { -4, 10, -3 }, { -2329, 10, -3 }, { -1984, 10, -4 }, { 665, 10, -4 }, { 1991, 10, -4 }, { -2016, 10, -4 }, { 24085, 10, -4 }, { 6831, 10, -4 }, { -202, 10, -3 }, { -69, 10, -4 }, { -20942, 10, -4 }, { -31965, 10, -4 }, { -26527, 10, -4 }, { -15861, 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 "02585F5900000001" }, { 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 { 889574, 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 { 50746, 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 { "10622 236 17170369854734942658", "10928967 22 18187932819546008163", "11069576 57 17168134582414562450", "11135609 149 14708582050981938626", "11796584 16 18334856121532135015", "12363563 72 18410859884187336145", "12549972 3 17057231152193133784", "12553582 1 18408325480026120563", "12596599 1 18341618139502093779", "12788726 201 18260552173382672440", "13402501 40 18130516244717687870", "13583140 156 15338846296145659793", "13911882 115 18131917061776581478", "14866123 147 17983311330726436409", "15003188 105 17755570891139731530", "15342816 4 18187643622106828568", "15420108 30 17410473799785791856", "15537594 2 17967820439993165811", "15664445 248 18193566777245951932", "16752209 62 18188772738617264872", "1813 80 18411140259800423997", "18222031 100 18342457075685391517", "20403669 9 18411981364662586495", "21033648 29 17274818069595374331", "21065201 7 18126281944161342616", "21315763 87 17274813710130313087", "21756936 100 13612520854081693034", "221490 88 17975701898513082611", "23366157 5 17754452675440928133", "23379529 103 18342190954842666310", "23557571 272 18200306620072101840", "23559900 14 18341900705120753452", "239999 70 18337673117904767088", "25222932 49 18045209694710872922", "3004659 81 18187085056966798606", "314173 41 18336830900202573337", "463206 1 18113889494538993003", "5104073 3 18269274737508772065", "613672 6 18341600538794452263", "633830 44 13334724714001366183", "6823239 73 18272097118958307854", "7970288 3 18409165502193599290", "86090 222 16915690083741139647", "960060 61 17240199949783515375", "9658208 31 17696752160045361128", "9981440 41 9982316488485477208" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49293, 10, -2 }, { 1166, 10, -2 }, { 377, 10, -2 }, { 197, 10, -2 }, { 711, 10, -2 }, { 58, 10, -2 }, { -58, 10, -2 }, { -913, 10, -2 }, { -85, 10, -2 }, { 293, 10, -2 }, { 38, 10, -2 }, { -505, 10, -2 }, { -156, 10, -2 }, { 39, 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 { 1048294, 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 { 2828, 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 { 1, 35, 25, 10, 13, 21, 28, 15, 30, 8, 36, 14, 27, 7, 16, 34, 11, 26, 17, 22, 33, 20, 9, 32, 29, 18, 12, 31, 6, 5, 24, 2, 23, 3, 19, 4 } } } } }, 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 { "34", "1 -0.11", "10 0.62", "11 0.12", "12 0.62", "13 -0.18", "14 0.03", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.11", "20 0.11", "21 -0.15", "22 0.11", "23 -0.15", "24 -0.15", "25 0.28", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.57", "5 -0.36", "6 -0.53", "7 -0.18", "8 -0.43", "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 { 34, 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 { "10", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "5 7 8 9 10 12 rings", "6 11 16 17 22 23 24 rings", "6 14 15 18 19 20 21 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }