PC-Compounds ::= { { id { id cid 60592358 }, 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, 44, 45, 46, 47, 48, 49, 50 }, element { o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23 }, aid2 { 7, 10, 12, 23, 8, 5, 6, 8, 9, 24, 25, 13, 26, 27, 19, 20, 28, 15, 21, 22, 12, 17, 14, 16, 18, 14, 29, 30, 31, 32, 16, 33, 34, 18, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 8, lbottom 33, right 16, rtop 34, rbottom 11, 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, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -49019, 10, -4 }, { -30689, 10, -4 }, { 3162, 10, -3 }, { 38658, 10, -4 }, { 52747, 10, -4 }, { 35803, 10, -4 }, { -57794, 10, -4 }, { 29022, 10, -4 }, { 58607, 10, -4 }, { -35734, 10, -4 }, { -8582, 10, -4 }, { -26535, 10, -4 }, { 34068, 10, -4 }, { -12959, 10, -4 }, { 14807, 10, -4 }, { 576, 10, -3 }, { -31357, 10, -4 }, { -17781, 10, -4 }, { -64902, 10, -4 }, { -67613, 10, -4 }, { 58477, 10, -4 }, { 64042, 10, -4 }, { -20647, 10, -4 }, { 58056, 10, -4 }, { 53799, 10, -4 }, { 43905, 10, -4 }, { 26794, 10, -4 }, { -52233, 10, -4 }, { 31682, 10, -4 }, { 26025, 10, -4 }, { 43228, 10, -4 }, { -5585, 10, -4 }, { 12134, 10, -4 }, { 8826, 10, -4 }, { -38351, 10, -4 }, { -14546, 10, -4 }, { -70574, 10, -4 }, { -71757, 10, -4 }, { -57623, 10, -4 }, { -73422, 10, -4 }, { -7455, 10, -3 }, { -62348, 10, -4 }, { 48231, 10, -4 }, { 63141, 10, -4 }, { 63993, 10, -4 }, { 6442, 10, -3 }, { 68372, 10, -4 }, { -25742, 10, -4 }, { -1559, 10, -3 }, { -13635, 10, -4 } }, y { { -475, 10, -4 }, { 20423, 10, -4 }, { -17243, 10, -4 }, { 3998, 10, -4 }, { 852, 10, -4 }, { 17701, 10, -4 }, { -4297, 10, -4 }, { -5825, 10, -4 }, { -453, 10, -3 }, { -289, 10, -3 }, { -8107, 10, -4 }, { 7594, 10, -4 }, { 26913, 10, -4 }, { 4985, 10, -4 }, { -1721, 10, -4 }, { -10857, 10, -4 }, { -15983, 10, -4 }, { -18591, 10, -4 }, { 8052, 10, -4 }, { -14707, 10, -4 }, { -19443, 10, -4 }, { 3597, 10, -4 }, { 30553, 10, -4 }, { 9829, 10, -4 }, { -654, 10, -3 }, { 21385, 10, -4 }, { 17914, 10, -4 }, { -8696, 10, -4 }, { 37049, 10, -4 }, { 23552, 10, -4 }, { 27422, 10, -4 }, { 12899, 10, -4 }, { 8491, 10, -4 }, { -21127, 10, -4 }, { -2429, 10, -3 }, { -28857, 10, -4 }, { 13025, 10, -4 }, { 5519, 10, -4 }, { 15352, 10, -4 }, { -10749, 10, -4 }, { -17862, 10, -4 }, { -23548, 10, -4 }, { -23119, 10, -4 }, { -24393, 10, -4 }, { -22515, 10, -4 }, { 14342, 10, -4 }, { -337, 10, -4 }, { 40116, 10, -4 }, { 31254, 10, -4 }, { 29295, 10, -4 } }, z { { 6107, 10, -4 }, { 6384, 10, -4 }, { -10995, 10, -4 }, { -4717, 10, -4 }, { -6709, 10, -4 }, { -505, 10, -4 }, { -4468, 10, -4 }, { -7172, 10, -4 }, { 6032, 10, -4 }, { 4303, 10, -4 }, { 582, 10, -4 }, { 4442, 10, -4 }, { -12402, 10, -4 }, { 2584, 10, -4 }, { -52, 10, -2 }, { -1377, 10, -4 }, { 2303, 10, -4 }, { 442, 10, -4 }, { -979, 10, -3 }, { 689, 10, -4 }, { 7856, 10, -4 }, { 15225, 10, -4 }, { 6388, 10, -4 }, { -10097, 10, -4 }, { -14738, 10, -4 }, { 5852, 10, -4 }, { 5702, 10, -4 }, { -1286, 10, -3 }, { -9033, 10, -4 }, { -19017, 10, -4 }, { -1838, 10, -3 }, { 2951, 10, -4 }, { -7532, 10, -4 }, { 474, 10, -4 }, { 2263, 10, -4 }, { -1093, 10, -4 }, { -1845, 10, -4 }, { -17934, 10, -4 }, { -13494, 10, -4 }, { 9094, 10, -4 }, { -7164, 10, -4 }, { 4421, 10, -4 }, { 8898, 10, -4 }, { -722, 10, -4 }, { 16808, 10, -4 }, { 13821, 10, -4 }, { 24363, 10, -4 }, { 798, 10, -3 }, { -3304, 10, -4 }, { 14709, 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 "039C90E600000001" }, { 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 { 717646, 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 { 25377, 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 18201148945522667234", "11089746 13 18040712576104320591", "11719270 70 18342455933029626694", "12107183 9 17831297199592731474", "12166972 35 17967535704962483509", "12236239 1 17894068511100067435", "12403260 363 18410016515708558116", "12596602 18 17458631167551436856", "12730499 353 10807933782561148262", "13533116 47 17676199152701472370", "13914758 101 17240757338033908805", "14251764 18 18187083958362356446", "14341114 176 18408045122041528642", "15183329 4 18411143532227464652", "21315763 129 18335138678772273117", "21315764 268 18335697260775810708", "21792934 111 18412826885368600609", "21859007 373 17750499715773173589", "220451 1 8646772183878137921", "23402539 116 18413386553682041071", "23559900 14 18412544335800525147", "2838139 119 18113329800624085733", "3004659 81 18336270119471634084", "345986 75 17533194420578882824", "34797466 226 15626230151528440568", "351380 180 18410295821942691866", "3545911 37 18131075922369772054", "3633792 109 17677602086979289539", "4073 2 17532097270698082410", "5104073 3 18264779924561601746", "5283173 99 18333728001628691925", "59755656 520 17458339780212986187", "6371009 1 18412541002953713832", "67856867 119 18338515365107112332", "9981440 41 18337398145298053259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45074, 10, -2 }, { 1776, 10, -2 }, { 248, 10, -2 }, { 104, 10, -2 }, { 116, 10, -2 }, { 158, 10, -2 }, { -1, 10, -2 }, { -291, 10, -2 }, { -133, 10, -2 }, { -24, 10, -2 }, { -3, 10, -2 }, { -92, 10, -2 }, { 21, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 908395, 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 { 2655, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 29, 75, 57, 63, 41, 43, 78, 26, 62, 70, 60, 58, 64, 28, 76, 27, 33, 12, 23, 69, 81, 31, 65, 7, 11, 71, 68, 53, 61, 13, 32, 56, 73, 3, 24, 59, 36, 34, 79, 74, 30, 44, 18, 77, 22, 48, 46, 66, 14, 15, 72, 67, 50, 47, 45, 42, 25, 20, 38, 19, 35, 52, 80, 8, 10, 49, 39, 4, 5, 9, 37, 21, 2, 40, 54, 51, 55, 6, 17, 16 } } } } }, 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 { "27", "1 -0.36", "10 0.08", "11 0.03", "12 0.08", "14 -0.15", "15 -0.14", "16 -0.18", "17 -0.15", "18 -0.15", "2 -0.36", "21 0.14", "22 -0.3", "23 0.28", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.66", "46 0.15", "47 0.15", "5 0.44", "6 0.3", "7 0.28", "8 0.62", "9 -0.28" } }, { 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 { 9, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 7 19 20 hydrophobe", "6 10 11 12 14 17 18 rings" } } }, count { heavy-atom 23, 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 1 } } }