PC-Compounds ::= { { id { id cid 65057103 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 9, 14, 16, 40, 16, 6, 7, 8, 9, 15, 9, 10, 21, 11, 12, 22, 13, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 16, 34, 35, 15, 17, 18, 19, 36, 20, 37, 20, 38, 39 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 10, below 21, parity any, 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, 40 }, conformers { { x { { 10998, 10, -4 }, { -49001, 10, -4 }, { -55623, 10, -4 }, { -14861, 10, -4 }, { 16898, 10, -4 }, { -737, 10, -3 }, { -11939, 10, -4 }, { -2913, 10, -3 }, { 6898, 10, -4 }, { -9448, 10, -4 }, { 1916, 10, -4 }, { -22615, 10, -4 }, { -32043, 10, -4 }, { 27713, 10, -4 }, { 28904, 10, -4 }, { -46778, 10, -4 }, { 38963, 10, -4 }, { 41822, 10, -4 }, { 5163, 10, -3 }, { 53064, 10, -4 }, { -10807, 10, -4 }, { -12352, 10, -4 }, { -3346, 10, -3 }, { -34795, 10, -4 }, { -3019, 10, -4 }, { -6425, 10, -4 }, { -19809, 10, -4 }, { 2798, 10, -4 }, { 9961, 10, -4 }, { 3808, 10, -4 }, { -19557, 10, -4 }, { -32257, 10, -4 }, { -24034, 10, -4 }, { -27645, 10, -4 }, { -28644, 10, -4 }, { 37919, 10, -4 }, { 43057, 10, -4 }, { 60469, 10, -4 }, { 62997, 10, -4 }, { -58519, 10, -4 } }, y { { -10951, 10, -4 }, { -26548, 10, -4 }, { -4852, 10, -4 }, { 7062, 10, -4 }, { 3387, 10, -4 }, { 64, 10, -3 }, { 21329, 10, -4 }, { 4662, 10, -4 }, { -1505, 10, -4 }, { 9032, 10, -4 }, { 23546, 10, -4 }, { 28745, 10, -4 }, { -10314, 10, -4 }, { -8463, 10, -4 }, { -519, 10, -4 }, { -1316, 10, -3 }, { -13199, 10, -4 }, { 2787, 10, -4 }, { -9783, 10, -4 }, { -1894, 10, -4 }, { -9431, 10, -4 }, { 26513, 10, -4 }, { 9344, 10, -4 }, { 8472, 10, -4 }, { 17886, 10, -4 }, { 2876, 10, -4 }, { 1183, 10, -3 }, { 33871, 10, -4 }, { 22544, 10, -4 }, { 17202, 10, -4 }, { 39171, 10, -4 }, { 29341, 10, -4 }, { 24462, 10, -4 }, { -15718, 10, -4 }, { -14789, 10, -4 }, { -19362, 10, -4 }, { 8945, 10, -4 }, { -13345, 10, -4 }, { 663, 10, -4 }, { -28706, 10, -4 } }, z { { -9032, 10, -4 }, { -461, 10, -4 }, { 1374, 10, -4 }, { -3146, 10, -4 }, { 1158, 10, -3 }, { 7877, 10, -4 }, { -3454, 10, -4 }, { -1479, 10, -4 }, { 4624, 10, -4 }, { 20673, 10, -4 }, { -9439, 10, -4 }, { -11449, 10, -4 }, { -161, 10, -3 }, { -5611, 10, -4 }, { 5833, 10, -4 }, { -52, 10, -4 }, { -12554, 10, -4 }, { 10471, 10, -4 }, { -7753, 10, -4 }, { 3608, 10, -4 }, { 10223, 10, -4 }, { 6152, 10, -4 }, { 7433, 10, -4 }, { -10058, 10, -4 }, { 21342, 10, -4 }, { 29267, 10, -4 }, { 2273, 10, -3 }, { -13061, 10, -4 }, { -2162, 10, -4 }, { -1816, 10, -3 }, { -13002, 10, -4 }, { -6281, 10, -4 }, { -21443, 10, -4 }, { 6789, 10, -4 }, { -11023, 10, -4 }, { -21431, 10, -4 }, { 19335, 10, -4 }, { -12979, 10, -4 }, { 7195, 10, -4 }, { 527, 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 "03E0B14F00000010" }, { 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 { 523452, 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 { 40723, 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 17821736026860910304", "12236239 1 16877940512216472690", "12403259 226 18340202982570160168", "12403259 415 18059564781500497984", "12623949 98 17632030700993138142", "12633257 1 15841549704055639599", "12788726 201 18040991796497514297", "12916754 54 18342462513129864464", "13009979 54 18269569380892278025", "13103583 49 16271938159435616195", "13544653 18 17988925595747724367", "13583140 156 18053630669858228658", "14350574 20 17846786187497214790", "15961568 22 18115023130162366532", "167882 2 17825960495994670860", "17349148 13 16950566549808519258", "17357779 13 18340189856844200965", "17980427 23 15123523510246533779", "1813 80 18409733993033848165", "18186145 218 17986959553415039582", "18222031 100 18337105760950870635", "187816 3 17312822680097724515", "18785283 64 17700959192649928608", "19141452 34 18060418058205506055", "192875 21 16805609161590394324", "200 152 17240201027857210579", "20300324 65 18114182995281349500", "20374829 77 18409164433236813835", "20871999 31 18187641371781303573", "21150785 3 18261403252346059870", "22393880 68 18193841436235891558", "23352939 185 18340777025738909233", "23402539 116 18186516588033103767", "23503953 91 11815885756903438922", "23557571 272 18410856521080334908", "23559900 14 18123183503588960102", "26918003 58 17918275350744593763", "2871803 45 18411979139563766919", "314173 85 18409732867984440657", "3268164 11 18040712528632807812", "3286 77 17918277554115408360", "4325135 7 18273217530054909572", "5104073 3 17131272334259810482", "7495541 125 18273213106238549258" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39374, 10, -2 }, { 1089, 10, -2 }, { 231, 10, -2 }, { 131, 10, -2 }, { 18, 10, -2 }, { 97, 10, -2 }, { 34, 10, -2 }, { -66, 10, -1 }, { -57, 10, -2 }, { -302, 10, -2 }, { -94, 10, -2 }, { 51, 10, -2 }, { 37, 10, -2 }, { 105, 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 { 811468, 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 { 2289, 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 { 16, 2, 12, 47, 35, 54, 45, 33, 22, 56, 57, 10, 42, 38, 48, 19, 41, 36, 49, 20, 43, 37, 13, 44, 40, 9, 53, 1, 28, 17, 7, 55, 21, 29, 58, 39, 31, 23, 25, 5, 15, 50, 3, 52, 30, 8, 4, 27, 26, 18, 51, 14, 11, 6, 46, 34, 24, 32 } } } } }, 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 { "22", "1 -0.08", "13 0.06", "14 0.04", "15 0.23", "16 0.66", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "40 0.5", "5 -0.57", "6 0.45", "7 0.27", "8 0.27", "9 0.2" } }, { 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 { 6, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 16 anion", "3 7 11 12 hydrophobe", "5 1 5 9 14 15 rings", "6 14 15 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }