PC-Compounds ::= { { id { id cid 54728820 }, 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 }, element { cl, cl, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 14, 14, 15, 16, 17, 17, 19, 19, 20, 20 }, aid2 { 16, 21, 10, 29, 12, 13, 18, 12, 18, 24, 13, 18, 25, 10, 12, 13, 14, 15, 16, 17, 15, 22, 23, 19, 20, 26, 21, 27, 21, 28 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 14, ltop 10, lbottom 22, right 15, rtop 23, 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 }, conformers { { x { { -32168, 10, -4 }, { -6624, 10, -3 }, { 12266, 10, -4 }, { 37364, 10, -4 }, { 11734, 10, -4 }, { 57757, 10, -4 }, { 47388, 10, -4 }, { 34754, 10, -4 }, { 23386, 10, -4 }, { 12086, 10, -4 }, { -26015, 10, -4 }, { 36415, 10, -4 }, { 22423, 10, -4 }, { -1057, 10, -4 }, { -12733, 10, -4 }, { -35417, 10, -4 }, { -29057, 10, -4 }, { 47369, 10, -4 }, { -47858, 10, -4 }, { -41498, 10, -4 }, { -50899, 10, -4 }, { -3137, 10, -4 }, { -12958, 10, -4 }, { 56515, 10, -4 }, { 34565, 10, -4 }, { -21906, 10, -4 }, { -55209, 10, -4 }, { -43734, 10, -4 }, { 21296, 10, -4 } }, y { { -21348, 10, -4 }, { 16252, 10, -4 }, { -23378, 10, -4 }, { -21942, 10, -4 }, { 17328, 10, -4 }, { 1806, 10, -3 }, { -1856, 10, -4 }, { 17503, 10, -4 }, { -3024, 10, -4 }, { -9954, 10, -4 }, { -4014, 10, -4 }, { -10043, 10, -4 }, { 11399, 10, -4 }, { -3889, 10, -4 }, { -10277, 10, -4 }, { -8302, 10, -4 }, { 6535, 10, -4 }, { 11687, 10, -4 }, { -2042, 10, -4 }, { 12797, 10, -4 }, { 8508, 10, -4 }, { 6266, 10, -4 }, { -20853, 10, -4 }, { -6252, 10, -4 }, { 27383, 10, -4 }, { 10012, 10, -4 }, { -5369, 10, -4 }, { 20999, 10, -4 }, { -26782, 10, -4 } }, z { { -17642, 10, -4 }, { 122, 10, -4 }, { 6355, 10, -4 }, { 533, 10, -3 }, { -3464, 10, -4 }, { -4897, 10, -4 }, { 186, 10, -4 }, { -4145, 10, -4 }, { 1121, 10, -4 }, { 31, 10, -2 }, { 2606, 10, -4 }, { 2466, 10, -4 }, { -2332, 10, -4 }, { 1989, 10, -4 }, { 3847, 10, -4 }, { -6765, 10, -4 }, { 11213, 10, -4 }, { -3083, 10, -4 }, { -753, 10, -3 }, { 10446, 10, -4 }, { 1074, 10, -4 }, { -665, 10, -4 }, { 6364, 10, -4 }, { 1002, 10, -4 }, { -6524, 10, -4 }, { 18633, 10, -4 }, { -14829, 10, -4 }, { 17219, 10, -4 }, { 6941, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0343187400000001" }, { 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 { 711448, 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 { 40637, 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 { "10411042 1 17758111498114846778", "10595046 47 18340764940001267759", "11471102 20 18334294284360170290", "12107183 9 17764874597729644027", "12236239 1 18341891875264046011", "12616971 3 18335128770066540650", "12788726 201 17489312932657136017", "13167372 99 18266460915096391889", "13167823 11 18343299292538447575", "14528608 73 18342457066858002052", "15081414 286 18113621179357758316", "15196674 1 18408606971808153915", "17834072 33 18343299296769747430", "17870717 6 15985106327777357717", "18335252 114 18337379432732153845", "200 152 18343861126306423123", "20157964 124 18335985268755818491", "20511986 3 18342442747162945033", "20612939 158 18335985289887971386", "20645477 70 18334574616554314146", "21033648 29 16588015789079031111", "22393880 68 17988359385571234100", "23402539 116 18272088339923699316", "23402655 69 18413387656955742990", "23557571 272 15769786731804952025", "23559900 14 17274814796455943273", "268830 7 18114452405473340698", "29717793 49 17917433086188091662", "300161 21 18272649056209140544", "3004659 81 17988081076392161230", "335352 9 18335425660719814574", "3472631 163 18343867714754808469", "34797466 226 16415478306781611280", "3545911 37 18408608088831940801", "4073 2 17822581593714584907", "474 4 18260550056032087603", "5104073 3 18186800304967081963", "542803 24 18409165506835901235", "543358 83 18410012130931875898", "57724786 102 17385734637325241485", "59755656 520 17822009822299309539", "633830 44 18259982677894070251", "8272917 22 18409731725238797030", "9971528 1 18340203003913251426", "9981440 41 17547279468556123161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40247, 10, -2 }, { 1401, 10, -2 }, { 222, 10, -2 }, { 101, 10, -2 }, { 214, 10, -2 }, { 45, 10, -2 }, { -13, 10, -2 }, { -666, 10, -2 }, { -163, 10, -2 }, { -5, 10, -1 }, { -3, 10, -1 }, { 72, 10, -2 }, { 28, 10, -2 }, { -204, 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 { 850604, 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 { 2255, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 5, 2, 4, 3 } } } } }, 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 { "29", "1 -0.18", "10 0.08", "11 0.03", "12 0.62", "13 0.62", "14 -0.15", "15 -0.18", "16 0.18", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.18", "22 0.15", "23 0.15", "24 0.37", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.49", "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 { 24, 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 { "8", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 11 16 17 19 20 21 rings", "6 7 8 9 12 13 18 rings" } } }, count { heavy-atom 21, 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 15 } } }