PC-Compounds ::= { { id { id cid 70120931 }, 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 }, element { n, n, n, n, n, n, n, n, n, n, 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, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 15, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 2, 11, 15, 13, 17, 14, 20, 21, 12, 15, 11, 19, 16, 17, 14, 19, 13, 22, 18, 22, 22, 33, 34, 12, 14, 16, 23, 18, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, 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, 32, 33, 34 }, conformers { { x { { 378, 10, -4 }, { -1205, 10, -3 }, { 45006, 10, -4 }, { 18775, 10, -4 }, { 906, 10, -3 }, { -29914, 10, -4 }, { 32693, 10, -4 }, { -22372, 10, -4 }, { -46319, 10, -4 }, { -35806, 10, -4 }, { 10146, 10, -4 }, { 21471, 10, -4 }, { -22573, 10, -4 }, { 33057, 10, -4 }, { 6044, 10, -4 }, { -33553, 10, -4 }, { -16959, 10, -4 }, { -45777, 10, -4 }, { 2089, 10, -3 }, { 5706, 10, -3 }, { 45495, 10, -4 }, { -34754, 10, -4 }, { 465, 10, -4 }, { -10685, 10, -4 }, { -55063, 10, -4 }, { 20964, 10, -4 }, { 55485, 10, -4 }, { 59945, 10, -4 }, { 6555, 10, -3 }, { 43231, 10, -4 }, { 3875, 10, -3 }, { 55514, 10, -4 }, { -44812, 10, -4 }, { -27537, 10, -4 } }, y { { -6653, 10, -4 }, { -9824, 10, -4 }, { 4881, 10, -4 }, { -2029, 10, -4 }, { -4183, 10, -4 }, { -22551, 10, -4 }, { 1909, 10, -4 }, { 12155, 10, -4 }, { 10582, 10, -4 }, { 31277, 10, -4 }, { -4041, 10, -4 }, { -1196, 10, -4 }, { -1233, 10, -4 }, { 1866, 10, -4 }, { -5321, 10, -4 }, { -9319, 10, -4 }, { -22508, 10, -4 }, { -2937, 10, -4 }, { -1073, 10, -4 }, { 8146, 10, -4 }, { 486, 10, -3 }, { 17191, 10, -4 }, { -6851, 10, -4 }, { -31303, 10, -4 }, { -8125, 10, -4 }, { -943, 10, -4 }, { 1706, 10, -3 }, { -175, 10, -4 }, { 10206, 10, -4 }, { -5058, 10, -4 }, { 1238, 10, -3 }, { 7395, 10, -4 }, { 35652, 10, -4 }, { 36792, 10, -4 } }, z { { -5412, 10, -4 }, { -2945, 10, -4 }, { -3382, 10, -4 }, { -17122, 10, -4 }, { 17139, 10, -4 }, { 1041, 10, -4 }, { 16918, 10, -4 }, { -2357, 10, -4 }, { 2082, 10, -4 }, { -1052, 10, -4 }, { 377, 10, -3 }, { -3694, 10, -4 }, { -1537, 10, -4 }, { 3376, 10, -4 }, { -17812, 10, -4 }, { 928, 10, -4 }, { -1314, 10, -4 }, { 2775, 10, -4 }, { 22871, 10, -4 }, { 4023, 10, -4 }, { -17892, 10, -4 }, { -404, 10, -4 }, { -26957, 10, -4 }, { -194, 10, -3 }, { 4765, 10, -4 }, { 33717, 10, -4 }, { 10193, 10, -4 }, { 10539, 10, -4 }, { -2579, 10, -4 }, { -21951, 10, -4 }, { -22126, 10, -4 }, { -21546, 10, -4 }, { 321, 10, -4 }, { -2882, 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 "042DF5E300000002" }, { 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 { 564814, 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 { 51128, 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 17846774109684966985", "10498660 4 18269556044391615193", "11471102 20 16056886844726973174", "11595378 159 17967810522629024021", "11640471 11 17894636911514569993", "12107183 9 17829035520948025058", "12236239 1 17603866727916668583", "12390115 104 18128550279931751937", "12403259 415 17203322364068571219", "12596602 18 17458350762158869185", "12730499 353 17346602959006462847", "12788726 201 17318475432475056970", "12969540 114 16487249985184150524", "13134695 92 15698283313540031448", "13583140 156 17989199382685924686", "13911987 19 16486702475654184028", "13965767 371 17463417109908405469", "14252887 29 14996279193831842616", "14341114 328 17821450175122867628", "14739800 52 18264193876928904656", "15209294 21 17894909624752683100", "17357779 13 16487262049520529504", "1813 80 14045204955963398620", "18186145 218 16343694448046778058", "18219364 16 16773797051466685727", "200 152 16153702163631129919", "20645477 56 18273218599385792995", "20645477 70 16415490328774731902", "20739085 24 16588585293152558714", "21033648 29 17561073722357276040", "21065198 48 17821722802297773313", "21427221 339 17678169404207322409", "21639500 275 15626213650011115691", "221357 26 16271927069634619753", "231179 274 17632574955222333550", "23175994 123 16988574523307179496", "23402539 116 18340200882009529463", "23493267 7 18343581837056733210", "23536379 177 18409729565502795162", "23557571 272 18130231553158118399", "23559900 14 18272098149892903774", "25 1 16774079557182650638", "26918003 58 14273453678315957741", "341906 21 18409441458374217661", "3633792 109 17386828574871476143", "474 4 16951418795874390100", "77492 1 17675922118647001103", "7808743 9 18410857616582202257", "9849439 229 17904482901251918677" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40294, 10, -2 }, { 1034, 10, -2 }, { 186, 10, -2 }, { 157, 10, -2 }, { 412, 10, -2 }, { 64, 10, -2 }, { 25, 10, -2 }, { 402, 10, -2 }, { 1, 10, -2 }, { -326, 10, -2 }, { -11, 10, -2 }, { 211, 10, -2 }, { -1, 10, -1 }, { 4, 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 { 907051, 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 { 2076, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 3, 8, 4, 7, 1, 9, 5, 6 } } } } }, 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 0.3", "10 -0.9", "11 0.11", "12 0.23", "13 0.11", "14 0.41", "15 0.04", "16 0.23", "17 0.04", "18 0.16", "19 0.47", "2 0.3", "20 0.37", "21 0.37", "22 0.72", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.84", "33 0.4", "34 0.4", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.62", "8 -0.57", "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 { 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 { "10", "1 10 donor", "3 1 4 15 cation", "3 2 6 17 cation", "3 3 7 14 cation", "3 5 7 19 cation", "4 8 9 10 22 cation", "5 1 4 11 12 15 rings", "5 2 6 13 16 17 rings", "6 5 7 11 12 14 19 rings", "6 8 9 13 16 18 22 rings" } } }, count { heavy-atom 22, 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 3 } } }