PC-Compounds ::= { { id { id cid 2193653 }, 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 { cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 8, 9, 10, 8, 10, 13, 9, 10, 14, 8, 9, 11, 12, 20, 15, 16, 21, 22, 23, 24, 25, 26, 17, 18, 27, 19, 28, 19, 29, 30 }, order { single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 { { -20282, 10, -4 }, { 17222, 10, -4 }, { -5253, 10, -4 }, { 41257, 10, -4 }, { 29404, 10, -4 }, { 18011, 10, -4 }, { 5253, 10, -4 }, { 17641, 10, -4 }, { 5226, 10, -4 }, { 30352, 10, -4 }, { -6542, 10, -4 }, { -19752, 10, -4 }, { 4211, 10, -3 }, { 18644, 10, -4 }, { -26645, 10, -4 }, { -25158, 10, -4 }, { -39156, 10, -4 }, { -37667, 10, -4 }, { -44665, 10, -4 }, { -7065, 10, -4 }, { 47688, 10, -4 }, { 40785, 10, -4 }, { 47942, 10, -4 }, { 8998, 10, -4 }, { 26029, 10, -4 }, { 21911, 10, -4 }, { -19836, 10, -4 }, { -44744, 10, -4 }, { -41958, 10, -4 }, { -54404, 10, -4 } }, y { { -7745, 10, -4 }, { -26537, 10, -4 }, { 15059, 10, -4 }, { 1319, 10, -3 }, { -671, 10, -3 }, { 14293, 10, -4 }, { -615, 10, -3 }, { -14278, 10, -4 }, { 8616, 10, -4 }, { 7392, 10, -4 }, { -12483, 10, -4 }, { -603, 10, -3 }, { -13917, 10, -4 }, { 28803, 10, -4 }, { -3514, 10, -4 }, { -2499, 10, -4 }, { 2637, 10, -4 }, { 3653, 10, -4 }, { 6221, 10, -4 }, { -23315, 10, -4 }, { -11551, 10, -4 }, { -24739, 10, -4 }, { -10456, 10, -4 }, { 3312, 10, -3 }, { 31361, 10, -4 }, { 3311, 10, -3 }, { -4432, 10, -4 }, { 4712, 10, -4 }, { 6444, 10, -4 }, { 11011, 10, -4 } }, z { { -24882, 10, -4 }, { 2612, 10, -4 }, { 472, 10, -4 }, { -798, 10, -4 }, { 837, 10, -4 }, { -607, 10, -4 }, { 1544, 10, -4 }, { 1727, 10, -4 }, { 416, 10, -4 }, { -268, 10, -4 }, { 2445, 10, -4 }, { 2419, 10, -4 }, { 1085, 10, -4 }, { -2181, 10, -4 }, { -9371, 10, -4 }, { 14722, 10, -4 }, { -8856, 10, -4 }, { 15236, 10, -4 }, { 3447, 10, -4 }, { 3307, 10, -4 }, { -8035, 10, -4 }, { 1774, 10, -4 }, { 968, 10, -3 }, { -4961, 10, -4 }, { -9845, 10, -4 }, { 7338, 10, -4 }, { 24004, 10, -4 }, { -17947, 10, -4 }, { 24814, 10, -4 }, { 385, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002178F500000001" }, { 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 { 52913, 10, -3 } }, { 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 18060412538760879055", "10967382 1 18409168809707865442", "10980938 120 18409729560274222698", "11471102 20 18408884035869262712", "11640471 11 17917719027920279449", "12236239 1 17989768887096523667", "12553582 1 18337950070144161210", "13140716 1 18264489658034723234", "13581323 91 14562529578788122907", "14790565 3 18119544364740844276", "15219456 202 18040436602885575611", "15653759 3 16950282918652704937", "16752209 62 16773501253454447655", "16945 1 18409166614726467018", "17844478 74 17603305942774262789", "1813 80 17841162060572041558", "18186145 218 18410862087542332934", "18219364 16 18114176484063209079", "19049666 15 17387402455088981891", "200 152 18273208673320635723", "20645476 183 17989201573424980415", "20645477 70 18408318865544720278", "21486144 27 18114177575143144895", "21639500 275 18337662122171167884", "23175994 123 18188496757046033471", "23402539 116 18343576335799803734", "23557571 272 16298670482187700063", "23559900 14 16226607364695508154", "23598291 2 18131624574018382183", "25 1 18334573568196684746", "2748010 2 18047478004420463522", "350125 39 17975986675649932339", "474 4 18339078301727277976", "5104073 3 18409450310074806515", "6049 1 17458060486583126965", "633830 44 18270689787003328932", "74978 22 18340487875739523219", "77492 1 17918272039456579723", "8272917 22 18341057298625572879", "84936 182 17915173752786108848", "90525 40 17703792565331731831", "9981440 41 17193452224464640064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36531, 10, -2 }, { 785, 10, -2 }, { 212, 10, -2 }, { 134, 10, -2 }, { 17, 10, -2 }, { 59, 10, -2 }, { 59, 10, -2 }, { 62, 10, -2 }, { -6, 10, -1 }, { -242, 10, -2 }, { 7, 10, -2 }, { 18, 10, -1 }, { -29, 10, -2 }, { -67, 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 { 778225, 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 { 2038, 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, 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 { "24", "1 -0.18", "10 0.69", "11 -0.18", "12 0.03", "13 0.3", "14 0.3", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 -0.42", "6 -0.42", "7 0.03", "8 0.62", "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 { 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 12 15 16 17 18 19 rings", "6 5 6 7 8 9 10 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 1 } } }