PC-Compounds ::= { { id { id cid 2864340 }, 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 { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 18, 18, 19, 19, 20 }, aid2 { 16, 17, 21, 8, 8, 16, 21, 28, 17, 21, 29, 11, 11, 12, 14, 13, 16, 17, 18, 15, 22, 15, 23, 19, 24, 25, 20, 26, 20, 27, 30 }, order { double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 12, ltop 9, lbottom 22, right 15, rtop 13, rbottom 25, parity any, 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 }, conformers { { x { { -35151, 10, -4 }, { -13192, 10, -4 }, { -5894, 10, -3 }, { 3701, 10, -3 }, { 18557, 10, -4 }, { -46881, 10, -4 }, { -36056, 10, -4 }, { 29623, 10, -4 }, { 26291, 10, -4 }, { -22953, 10, -4 }, { 33956, 10, -4 }, { 13214, 10, -4 }, { -11123, 10, -4 }, { 30695, 10, -4 }, { 1431, 10, -4 }, { -35265, 10, -4 }, { -23275, 10, -4 }, { 46283, 10, -4 }, { 43022, 10, -4 }, { 50815, 10, -4 }, { -48063, 10, -4 }, { 13657, 10, -4 }, { -10568, 10, -4 }, { 24741, 10, -4 }, { 2884, 10, -4 }, { 52662, 10, -4 }, { 46553, 10, -4 }, { -55552, 10, -4 }, { -36743, 10, -4 }, { 60411, 10, -4 } }, y { { 13772, 10, -4 }, { -11991, 10, -4 }, { -6717, 10, -4 }, { 22768, 10, -4 }, { 21094, 10, -4 }, { 3472, 10, -4 }, { -9229, 10, -4 }, { 16582, 10, -4 }, { -3424, 10, -4 }, { 1169, 10, -4 }, { 3974, 10, -4 }, { 1451, 10, -4 }, { 3763, 10, -4 }, { -157, 10, -2 }, { -1226, 10, -4 }, { 682, 10, -3 }, { -7248, 10, -4 }, { -1002, 10, -4 }, { -20675, 10, -4 }, { -13327, 10, -4 }, { -4325, 10, -4 }, { 7486, 10, -4 }, { 9893, 10, -4 }, { -21543, 10, -4 }, { -7334, 10, -4 }, { 44, 10, -2 }, { -3027, 10, -3 }, { 7127, 10, -4 }, { -14938, 10, -4 }, { -17206, 10, -4 } }, z { { 20863, 10, -4 }, { -12756, 10, -4 }, { -12827, 10, -4 }, { -15505, 10, -4 }, { -3733, 10, -4 }, { 3931, 10, -4 }, { -12644, 10, -4 }, { -7495, 10, -4 }, { 6392, 10, -4 }, { 4635, 10, -4 }, { -2497, 10, -4 }, { 1111, 10, -3 }, { 10373, 10, -4 }, { 11143, 10, -4 }, { 5259, 10, -4 }, { 10747, 10, -4 }, { -7609, 10, -4 }, { -6725, 10, -4 }, { 6913, 10, -4 }, { -2021, 10, -4 }, { -7555, 10, -4 }, { 20159, 10, -4 }, { 19339, 10, -4 }, { 18113, 10, -4 }, { -3434, 10, -4 }, { -13674, 10, -4 }, { 10576, 10, -4 }, { 7773, 10, -4 }, { -21024, 10, -4 }, { -5311, 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 "002BB4D400000001" }, { 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 { 787344, 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 { 50869, 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 16805317765186358449", "10498660 4 14273453656588076206", "11471102 20 18040158414054666688", "11578080 2 18127384831718537576", "11796584 16 16629415640460003846", "12236239 1 18343584027347447346", "12616971 3 18341059544830016153", "12670546 56 18343580741776879536", "12730499 353 17167583790980240610", "12969540 114 16443331101414829963", "13675066 3 14549015472717792777", "13760787 5 18408327683244175161", "13862211 1 17202751709914609335", "14294032 229 17630340649423161689", "14386348 63 16226051080414778706", "16752209 62 17561083613841232903", "17349148 13 17846777408103883935", "17818456 19 17770792212508349576", "1813 80 18265900159992415614", "18186145 218 17603587443336161184", "20612939 158 18260269668120102164", "20645477 70 18040715874686618234", "21033648 29 16443347593582584621", "21033650 10 17344940484292379016", "21065201 7 16486703480132984913", "21781051 124 17916870252827236831", "221357 26 17822283557217146316", "22289505 5 17458339719950750156", "22646028 1 18202279186681518867", "23402539 116 17131824344804460057", "23557571 272 15913332389889633369", "23559900 14 17967816071763395360", "23598291 2 18412831265501915128", "29717793 49 18343021077452087357", "3004659 81 18273494563824569446", "3060560 45 18114181930704655002", "312423 11 18341337750940878105", "34797466 226 15502956146001222363", "474 4 18115873082393121860", "5104073 3 17131828794005905819", "5281201 14 17821725005589609436", "559249 180 17917427554143944823", "573450 72 17846217730831081273", "59682541 52 17969201413929301191", "633830 44 17894349960480931041", "7471813 234 18412826855124695600", "9971528 1 18410007724580182632", "9981440 41 17405412790559987512" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38788, 10, -2 }, { 1241, 10, -2 }, { 177, 10, -2 }, { 147, 10, -2 }, { 567, 10, -2 }, { 56, 10, -2 }, { -14, 10, -2 }, { -259, 10, -2 }, { 27, 10, -1 }, { -234, 10, -2 }, { 32, 10, -2 }, { 103, 10, -2 }, { 2, 10, -1 }, { -235, 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 { 839455, 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 { 2085, 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, 4, 3, 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 { "30", "1 -0.57", "10 0.03", "11 0.13", "12 -0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.62", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.69", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.37", "3 -0.57", "30 0.15", "4 -0.52", "5 -0.52", "6 -0.49", "7 -0.49", "8 0.91", "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 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 6 7 10 16 17 21 rings", "6 9 11 14 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }