PC-Compounds ::= { { id { id cid 60159487 }, 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, 38, 39 }, element { f, o, n, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24 }, aid2 { 20, 15, 12, 13, 15, 5, 9, 14, 6, 16, 16, 22, 23, 24, 10, 11, 25, 12, 26, 27, 13, 28, 29, 30, 31, 32, 33, 16, 18, 17, 20, 21, 19, 34, 22, 35, 23, 24, 36, 37, 38, 39 }, order { single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 30938, 10, -4 }, { 32699, 10, -4 }, { 15956, 10, -4 }, { -24806, 10, -4 }, { -24373, 10, -4 }, { -36654, 10, -4 }, { -58029, 10, -4 }, { 56438, 10, -4 }, { -12239, 10, -4 }, { -1432, 10, -4 }, { -6571, 10, -4 }, { 11166, 10, -4 }, { 6214, 10, -4 }, { -37365, 10, -4 }, { 28693, 10, -4 }, { -4476, 10, -3 }, { 3824, 10, -3 }, { -43073, 10, -4 }, { -5672, 10, -3 }, { 38892, 10, -4 }, { 46677, 10, -4 }, { -63485, 10, -4 }, { 4808, 10, -3 }, { 55516, 10, -4 }, { -15463, 10, -4 }, { -5296, 10, -4 }, { 1121, 10, -4 }, { -4382, 10, -4 }, { -14044, 10, -4 }, { 9038, 10, -4 }, { 18757, 10, -4 }, { 10367, 10, -4 }, { 408, 10, -3 }, { -37413, 10, -4 }, { -62021, 10, -4 }, { 46418, 10, -4 }, { -74133, 10, -4 }, { 4898, 10, -3 }, { 62307, 10, -4 } }, y { { 16159, 10, -4 }, { -16997, 10, -4 }, { -12632, 10, -4 }, { 1152, 10, -4 }, { 11227, 10, -4 }, { 16231, 10, -4 }, { 10994, 10, -4 }, { 14752, 10, -4 }, { -667, 10, -3 }, { 2227, 10, -4 }, { -13992, 10, -4 }, { -5856, 10, -4 }, { -21594, 10, -4 }, { -629, 10, -4 }, { -11318, 10, -4 }, { 9127, 10, -4 }, { -2322, 10, -4 }, { -936, 10, -3 }, { -7598, 10, -4 }, { 11086, 10, -4 }, { -7203, 10, -4 }, { 242, 10, -3 }, { 19133, 10, -4 }, { 1663, 10, -4 }, { -14158, 10, -4 }, { 6731, 10, -4 }, { 10493, 10, -4 }, { -6739, 10, -4 }, { -20934, 10, -4 }, { -13608, 10, -4 }, { 732, 10, -4 }, { -26211, 10, -4 }, { -29636, 10, -4 }, { -1702, 10, -3 }, { -13973, 10, -4 }, { -17605, 10, -4 }, { 3847, 10, -4 }, { 29661, 10, -4 }, { -1645, 10, -4 } }, z { { 13627, 10, -4 }, { 17245, 10, -4 }, { 1523, 10, -4 }, { 2246, 10, -4 }, { 11153, 10, -4 }, { 1218, 10, -3 }, { 1811, 10, -4 }, { -12094, 10, -4 }, { -1073, 10, -4 }, { -7537, 10, -4 }, { 11253, 10, -4 }, { -10592, 10, -4 }, { 7745, 10, -4 }, { -2721, 10, -4 }, { 7097, 10, -4 }, { 3784, 10, -4 }, { 504, 10, -4 }, { -11889, 10, -4 }, { -14061, 10, -4 }, { 4129, 10, -4 }, { -9413, 10, -4 }, { -7153, 10, -4 }, { -2413, 10, -4 }, { -1535, 10, -3 }, { -8414, 10, -4 }, { -16755, 10, -4 }, { -782, 10, -4 }, { 19197, 10, -4 }, { 15271, 10, -4 }, { -18049, 10, -4 }, { -14854, 10, -4 }, { 16759, 10, -4 }, { 605, 10, -4 }, { -17037, 10, -4 }, { -21065, 10, -4 }, { -1248, 10, -3 }, { -88, 10, -2 }, { 48, 10, -4 }, { -23139, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395F5FF00000001" }, { 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 { 556963, 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 { 35649, 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 15430044278751774143", "10165383 225 17967538987081823284", "10366900 7 18335141981454170928", "10595046 47 18202563969083766799", "10670039 82 17917718954937899800", "11089746 13 18408886235425359146", "11128504 68 18201717362125495567", "12011746 2 18334018298093363692", "12107183 9 17479461140614941507", "12166972 35 15051742992996477072", "12236239 1 18410854339838192447", "12422481 6 8718564834189389035", "13533116 47 18115020805751076754", "13551218 46 9079124362329266505", "13583140 156 13696141963815487590", "13631057 29 18189053278193737147", "13782708 43 14548443774469852053", "14251764 30 14117794743609227061", "14528608 73 18412542123892270253", "14787075 74 18410853257168765257", "14840074 17 18187366532349574725", "15142383 8 10303825262941424019", "15183329 4 17632305557809658524", "15575132 122 18337105675458018957", "15788980 27 11743841352340675379", "16992610 120 8645898103402613994", "17834072 33 18273211993467544687", "17844677 252 13902187088955371795", "19141452 34 8070025558335448873", "19784866 140 13686305655446854518", "1979834 28 12107782973936879024", "21315764 119 16773528667592426597", "21365058 113 15410897396103327097", "21424621 283 16733819763213419605", "221357 26 17846781806082232616", "2297311 6 16989126457423743267", "2303208 19 15338831002194406167", "23557571 272 16988850449661098537", "23559900 14 17632292401960775349", "2838139 119 18408323289529762176", "34797466 226 16845286189656118737", "4325135 7 18131632283864311013", "4340502 62 13984661456059624224", "46194498 28 16128659661148705440", "465052 167 11815896781878752924", "474 4 18334013921062707488", "5104073 3 17603867805758431467", "53794403 172 18120094141655028788", "542803 24 18411418401850442279", "5718773 13 11887135171715526396", "6669772 16 14117218578263183726", "7495541 125 15339114662829298846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45088, 10, -2 }, { 1552, 10, -2 }, { 182, 10, -2 }, { 141, 10, -2 }, { 676, 10, -2 }, { 5, 10, -2 }, { -2, 10, -2 }, { -559, 10, -2 }, { -514, 10, -2 }, { -132, 10, -2 }, { 61, 10, -2 }, { -34, 10, -2 }, { 1, 10, -1 }, { -133, 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 { 986198, 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 { 2438, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 40, 44, 52, 49, 33, 21, 14, 19, 51, 46, 25, 11, 28, 38, 4, 48, 41, 53, 20, 22, 29, 42, 47, 45, 10, 43, 54, 34, 31, 37, 5, 39, 24, 3, 30, 18, 32, 27, 13, 16, 12, 23, 6, 26, 55, 8, 50, 35, 7, 36, 15, 17, 9, 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 { "28", "1 -0.19", "12 0.3", "13 0.3", "14 -0.15", "15 0.54", "16 0.48", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.19", "21 -0.15", "22 0.16", "23 0.16", "24 0.16", "3 -0.66", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.31", "5 -0.42", "6 -0.23", "7 -0.57", "8 -0.62", "9 0.26" } }, { 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 { 42, 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 { "7", "1 2 acceptor", "1 7 acceptor", "1 8 acceptor", "5 4 5 6 14 16 rings", "6 3 9 10 11 12 13 rings", "6 7 14 16 18 19 22 rings", "6 8 17 20 21 23 24 rings" } } }, count { heavy-atom 24, 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 } } }