PC-Compounds ::= { { id { id cid 57808277 }, 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, 40, 41, 42, 43 }, element { o, o, n, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 16, 22, 43, 16, 17, 38, 5, 6, 7, 8, 9, 10, 23, 24, 25, 26, 27, 28, 29, 30, 31, 11, 32, 12, 33, 13, 34, 13, 35, 14, 15, 36, 16, 37, 18, 19, 20, 39, 21, 40, 22, 41, 22, 42 }, order { double, 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, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 14, ltop 13, lbottom 36, right 15, rtop 37, rbottom 16, parity opposite, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -20334, 10, -4 }, { -82289, 10, -4 }, { -26678, 10, -4 }, { 62676, 10, -4 }, { 47795, 10, -4 }, { 67082, 10, -4 }, { 64883, 10, -4 }, { 72066, 10, -4 }, { 38189, 10, -4 }, { 43905, 10, -4 }, { 24691, 10, -4 }, { 30407, 10, -4 }, { 20799, 10, -4 }, { 6723, 10, -4 }, { -3611, 10, -4 }, { -17739, 10, -4 }, { -40828, 10, -4 }, { -48364, 10, -4 }, { -47225, 10, -4 }, { -62297, 10, -4 }, { -61157, 10, -4 }, { -68693, 10, -4 }, { 65361, 10, -4 }, { 61667, 10, -4 }, { 77759, 10, -4 }, { 5942, 10, -3 }, { 61567, 10, -4 }, { 75485, 10, -4 }, { 69866, 10, -4 }, { 71424, 10, -4 }, { 82534, 10, -4 }, { 40956, 10, -4 }, { 50947, 10, -4 }, { 17596, 10, -4 }, { 27556, 10, -4 }, { 4695, 10, -4 }, { -2102, 10, -4 }, { -22903, 10, -4 }, { -43506, 10, -4 }, { -42091, 10, -4 }, { -68114, 10, -4 }, { -66033, 10, -4 }, { -85003, 10, -4 } }, y { { -17852, 10, -4 }, { 2011, 10, -4 }, { 4645, 10, -4 }, { 4756, 10, -4 }, { 904, 10, -4 }, { 996, 10, -3 }, { 15837, 10, -4 }, { -6958, 10, -4 }, { 10508, 10, -4 }, { -12194, 10, -4 }, { 7012, 10, -4 }, { -15691, 10, -4 }, { -6087, 10, -4 }, { -9735, 10, -4 }, { -1058, 10, -4 }, { -5932, 10, -4 }, { 3971, 10, -4 }, { 15652, 10, -4 }, { -8368, 10, -4 }, { 14994, 10, -4 }, { -9028, 10, -4 }, { 2653, 10, -4 }, { 2424, 10, -4 }, { 19018, 10, -4 }, { 1245, 10, -3 }, { 25016, 10, -4 }, { 12567, 10, -4 }, { 18527, 10, -4 }, { -1098, 10, -3 }, { -15133, 10, -4 }, { -3679, 10, -4 }, { 20764, 10, -4 }, { -20042, 10, -4 }, { 14771, 10, -4 }, { -25947, 10, -4 }, { -20377, 10, -4 }, { 9606, 10, -4 }, { 14056, 10, -4 }, { 25332, 10, -4 }, { -17833, 10, -4 }, { 24127, 10, -4 }, { -18698, 10, -4 }, { -7287, 10, -4 } }, z { { 1772, 10, -4 }, { -365, 10, -4 }, { -434, 10, -4 }, { -483, 10, -4 }, { -67, 10, -4 }, { 1337, 10, -3 }, { -11007, 10, -4 }, { -4155, 10, -4 }, { 3104, 10, -4 }, { -2869, 10, -4 }, { 3474, 10, -4 }, { -2499, 10, -4 }, { 671, 10, -4 }, { 1067, 10, -4 }, { 194, 10, -4 }, { 619, 10, -4 }, { -416, 10, -4 }, { -1571, 10, -4 }, { 755, 10, -4 }, { -1553, 10, -4 }, { 774, 10, -4 }, { -38, 10, -3 }, { 21146, 10, -4 }, { 16314, 10, -4 }, { 13445, 10, -4 }, { -8574, 10, -4 }, { -20934, 10, -4 }, { -11752, 10, -4 }, { -14114, 10, -4 }, { 3122, 10, -4 }, { -4311, 10, -4 }, { 5368, 10, -4 }, { -5391, 10, -4 }, { 6195, 10, -4 }, { -4722, 10, -4 }, { 2049, 10, -4 }, { -1061, 10, -4 }, { -133, 10, -3 }, { -2492, 10, -4 }, { 1686, 10, -4 }, { -2456, 10, -4 }, { 1693, 10, -4 }, { 525, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0372159500000001" }, { 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 { 723141, 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 { 30446, 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 17603588547195626708", "10066227 49 17417257520367856998", "10411042 1 17908707233985202310", "10595046 47 18340767053430995987", "11315181 36 18343303661706773009", "11638347 137 16225762995599418704", "11719270 70 18201435853464981438", "12091667 2 18410575098392201027", "125118 31 18259705584021456516", "12516196 113 18202844352917459056", "13073987 5 18335138635996374539", "13288520 33 9943804491879337995", "13533116 47 13614250235068307532", "13668630 136 15698283330276827925", "14123256 10 17846498127670929601", "14170010 4 18342457054390058992", "14251764 18 18334010597037484775", "14251764 46 18410573989451699682", "14461889 52 18260831526709154474", "14933364 13 18411983555069332253", "15183329 4 18273498952964596249", "15461852 350 18272645771577128551", "15690457 1 12252190688647095289", "15716309 27 11530483337284604705", "16989713 51 17844806100221494759", "18006028 8 11314309455923274951", "18335252 98 18411705396351219355", "20157964 124 18343866598158321662", "2026 5 14763247553276067940", "20281389 69 18333446547683517304", "21150785 3 16128654158582903265", "21315763 28 18408603652083251150", "220451 1 16630521817840171423", "221357 26 17847062168878633136", "22224240 67 15502375642579324625", "23198884 109 16056883533217452331", "23559900 14 18059567035719875737", "29717793 49 15052018974710009544", "300161 21 18201716262930638606", "33532 11 10952054437629829060", "335352 9 18412266138775288134", "34797466 226 16128658570358634160", "3545911 37 18413107268632112418", "4073 2 18041285455890762050", "4325135 7 18412824694734455541", "4340502 62 16515682239350647162", "5283156 175 12319462086229125716", "5758199 1 17603305951021410179", "59682541 35 17968101958352078937", "59682541 52 17346611746846868774", "59755656 215 18412830157927918998", "59755656 520 17676482878167543723", "8209 1 18410856559639789574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43603, 10, -2 }, { 2422, 10, -2 }, { 156, 10, -2 }, { 78, 10, -2 }, { 1218, 10, -2 }, { 2, 10, -2 }, { -4, 10, -2 }, { 628, 10, -2 }, { 93, 10, -2 }, { -26, 10, -2 }, { 1, 10, -1 }, { -106, 10, -2 }, { 17, 10, -2 }, { 39, 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 { 921879, 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 { 2449, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, 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 { "31", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.03", "14 -0.18", "15 -0.14", "16 0.62", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 0.08", "3 -0.55", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 0.14", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "5 -0.14", "9 -0.15" } }, { 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 donor", "4 4 6 7 8 hydrophobe", "6 17 18 19 20 21 22 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }