PC-Compounds ::= { { id { id cid 51374297 }, 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 { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 6, 34, 15, 38, 17, 39, 5, 7, 19, 20, 6, 8, 18, 9, 21, 10, 11, 22, 12, 23, 24, 13, 14, 25, 26, 27, 28, 29, 30, 31, 32, 33, 15, 35, 16, 36, 17, 17, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 8, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 9, bottom 5, below 21, parity counterclockwise, type tetrahedral } }, 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 { { -8777, 10, -4 }, { 33895, 10, -4 }, { 48674, 10, -4 }, { -29593, 10, -4 }, { -15323, 10, -4 }, { -6384, 10, -4 }, { -34093, 10, -4 }, { -13449, 10, -4 }, { 8347, 10, -4 }, { -36447, 10, -4 }, { -46678, 10, -4 }, { -23184, 10, -4 }, { 14475, 10, -4 }, { 15766, 10, -4 }, { 28021, 10, -4 }, { 29311, 10, -4 }, { 35439, 10, -4 }, { -13339, 10, -4 }, { -30745, 10, -4 }, { -36034, 10, -4 }, { -873, 10, -3 }, { -26364, 10, -4 }, { -3326, 10, -4 }, { -14433, 10, -4 }, { -43517, 10, -4 }, { -27231, 10, -4 }, { -40668, 10, -4 }, { -54719, 10, -4 }, { -44743, 10, -4 }, { -50319, 10, -4 }, { -23774, 10, -4 }, { -33232, 10, -4 }, { -19788, 10, -4 }, { -2447, 10, -4 }, { 8673, 10, -4 }, { 1121, 10, -3 }, { 34971, 10, -4 }, { 27244, 10, -4 }, { 52159, 10, -4 } }, y { { 8652, 10, -4 }, { -22208, 10, -4 }, { 1124, 10, -4 }, { 2413, 10, -4 }, { 4317, 10, -4 }, { 293, 10, -4 }, { -11709, 10, -4 }, { 18831, 10, -4 }, { 486, 10, -4 }, { -15714, 10, -4 }, { -12936, 10, -4 }, { 22981, 10, -4 }, { -11047, 10, -4 }, { 12192, 10, -4 }, { -10874, 10, -4 }, { 12366, 10, -4 }, { 833, 10, -4 }, { -2242, 10, -4 }, { 6282, 10, -4 }, { 7868, 10, -4 }, { -9859, 10, -4 }, { -18057, 10, -4 }, { 20055, 10, -4 }, { 25812, 10, -4 }, { -8973, 10, -4 }, { -15883, 10, -4 }, { -25816, 10, -4 }, { -6553, 10, -4 }, { -10066, 10, -4 }, { -23264, 10, -4 }, { 15417, 10, -4 }, { 2487, 10, -3 }, { 32335, 10, -4 }, { 6194, 10, -4 }, { -20159, 10, -4 }, { 2131, 10, -3 }, { 21556, 10, -4 }, { -29293, 10, -4 }, { 10036, 10, -4 } }, z { { -20416, 10, -4 }, { 7507, 10, -4 }, { 4383, 10, -4 }, { -1311, 10, -4 }, { 2826, 10, -4 }, { -9104, 10, -4 }, { -1014, 10, -4 }, { 7527, 10, -4 }, { -5477, 10, -4 }, { 13461, 10, -4 }, { -9452, 10, -4 }, { 18496, 10, -4 }, { -573, 10, -4 }, { -7053, 10, -4 }, { 2751, 10, -4 }, { -3726, 10, -4 }, { 1175, 10, -4 }, { 11363, 10, -4 }, { -10788, 10, -4 }, { 4531, 10, -4 }, { -12462, 10, -4 }, { -5423, 10, -4 }, { 11531, 10, -4 }, { -871, 10, -4 }, { 18427, 10, -4 }, { 19342, 10, -4 }, { 13946, 10, -4 }, { -5623, 10, -4 }, { -19846, 10, -4 }, { -9482, 10, -4 }, { 26384, 10, -4 }, { 14612, 10, -4 }, { 23077, 10, -4 }, { -2738, 10, -3 }, { 672, 10, -4 }, { -10816, 10, -4 }, { -4994, 10, -4 }, { 7921, 10, -4 }, { 2645, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FE8D900000004" }, { 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 { 393609, 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 { 45677, 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 { "10366900 7 18272933868491641066", "10726558 24 12252168668038330553", "11769659 78 18335135388769016071", "12596599 1 18192715548876145882", "12892183 10 18059564755619722970", "13296908 3 14779849181473349620", "13544653 18 18336266829479179991", "13583140 156 16486110800711703514", "13764800 53 16629414540621484449", "14178342 30 18125999360814193834", "14289901 80 18131072614691111674", "14787075 74 17910958268022713852", "15375358 24 15357979005497144940", "15375462 189 18269282437994976675", "15375462 478 18201718448689184413", "17834072 14 17603583071096526159", "19050596 39 18411990164839488697", "19422 9 18340771434097073818", "200 152 18410848889155376711", "20279233 1 16515406257272805352", "20281475 54 17967823704078600486", "20645477 70 18187357753305201951", "21501925 9 18334572456048139974", "231179 274 11815632860290891179", "23402539 116 18131064952785648501", "23503958 25 16845282809595874744", "23526113 38 15575566914979328725", "23557571 272 17059785424783376649", "23559900 14 18114740567793388804", "26918003 58 18261391182722904203", "2871803 45 17749100080621322314", "312423 11 18339094713082042118", "3286 77 18409728491223212668", "5104073 3 18341892931899861274", "7097593 13 18124041126236012210", "90316 7 17846504733794952097" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32726, 10, -2 }, { 834, 10, -2 }, { 211, 10, -2 }, { 135, 10, -2 }, { 43, 10, -2 }, { 54, 10, -2 }, { -9, 10, -2 }, { -357, 10, -2 }, { 125, 10, -2 }, { -89, 10, -2 }, { 94, 10, -2 }, { -93, 10, -2 }, { 28, 10, -2 }, { -112, 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 { 65766, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1934, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 21, 6, 43, 16, 18, 35, 50, 51, 19, 30, 48, 22, 20, 46, 44, 27, 55, 15, 32, 45, 34, 31, 52, 37, 47, 49, 38, 33, 10, 28, 54, 25, 36, 7, 57, 14, 23, 26, 5, 17, 13, 8, 56, 39, 29, 41, 12, 9, 42, 2, 24, 40, 1, 53, 11, 3 } } } } }, 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 { "21", "1 -0.68", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "19 0.45", "2 -0.53", "20 0.45", "3 -0.53", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.91", "5 0.5", "6 0.42", "7 0.5", "9 -0.14" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 1 donor", "1 12 hydrophobe", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "3 7 10 11 hydrophobe", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }