PC-Compounds ::= { { id { id cid 70680252 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 10, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 19, 22, 18, 5, 8, 14, 8, 12, 9, 9, 18, 24, 8, 9, 11, 11, 12, 13, 23, 15, 16, 25, 26, 27, 28, 17, 29, 17, 30, 31, 19, 20, 21, 32, 22, 33, 34 }, order { single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, 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 }, conformers { { x { { 37729, 10, -4 }, { 3341, 10, -3 }, { -8645, 10, -4 }, { -29744, 10, -4 }, { 4574, 10, -4 }, { 17152, 10, -4 }, { -7539, 10, -4 }, { -16344, 10, -4 }, { 5188, 10, -4 }, { -26967, 10, -4 }, { -12969, 10, -4 }, { -34867, 10, -4 }, { -33088, 10, -4 }, { -13287, 10, -4 }, { -48697, 10, -4 }, { -46956, 10, -4 }, { -54767, 10, -4 }, { 30262, 10, -4 }, { 41193, 10, -4 }, { 54877, 10, -4 }, { 60159, 10, -4 }, { 49326, 10, -4 }, { -6547, 10, -4 }, { 16213, 10, -4 }, { -27076, 10, -4 }, { -9416, 10, -4 }, { -9498, 10, -4 }, { -24205, 10, -4 }, { -55084, 10, -4 }, { -5163, 10, -3 }, { -656, 10, -2 }, { 60405, 10, -4 }, { 70559, 10, -4 }, { 48242, 10, -4 } }, y { { -16502, 10, -4 }, { 18557, 10, -4 }, { 24321, 10, -4 }, { 12557, 10, -4 }, { 21809, 10, -4 }, { 1537, 10, -4 }, { 242, 10, -3 }, { 13066, 10, -4 }, { 8452, 10, -4 }, { -11627, 10, -4 }, { -10453, 10, -4 }, { 14, 10, -3 }, { -24267, 10, -4 }, { 37992, 10, -4 }, { -1347, 10, -4 }, { -25409, 10, -4 }, { -13931, 10, -4 }, { 671, 10, -3 }, { -3363, 10, -4 }, { -1976, 10, -4 }, { -15106, 10, -4 }, { -23582, 10, -4 }, { -19212, 10, -4 }, { -8594, 10, -4 }, { -33335, 10, -4 }, { 42872, 10, -4 }, { 42939, 10, -4 }, { 38253, 10, -4 }, { 7472, 10, -4 }, { -35208, 10, -4 }, { -14718, 10, -4 }, { 731, 10, -3 }, { -18029, 10, -4 }, { -34328, 10, -4 } }, z { { -159, 10, -4 }, { 3, 10, -2 }, { -4, 10, -3 }, { 67, 10, -4 }, { -132, 10, -4 }, { -297, 10, -4 }, { -124, 10, -4 }, { -25, 10, -4 }, { -188, 10, -4 }, { -35, 10, -4 }, { -132, 10, -4 }, { 6, 10, -3 }, { -33, 10, -4 }, { 32, 10, -4 }, { 154, 10, -4 }, { 62, 10, -4 }, { 157, 10, -4 }, { -57, 10, -4 }, { 23, 10, -4 }, { 239, 10, -4 }, { 186, 10, -4 }, { -57, 10, -4 }, { -207, 10, -4 }, { -438, 10, -4 }, { -106, 10, -4 }, { 9014, 10, -4 }, { -8947, 10, -4 }, { 83, 10, -4 }, { 229, 10, -4 }, { 62, 10, -4 }, { 233, 10, -4 }, { 409, 10, -4 }, { 309, 10, -4 }, { -18, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367EBC00000001" }, { 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 { 448854, 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 { 4074, 10, -2 } }, { 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 18338517542871659751", "10595046 47 18334581218583108244", "10616163 171 18339643330898791430", "10693767 8 18126548245378020815", "11045515 52 18113616789621892741", "11524674 6 16773795891910192151", "12107183 9 17471006983114200842", "12403259 226 18412258432955820464", "12760667 363 18341891883495453519", "12916754 54 18411420605126824368", "13167823 11 18410291423791029954", "13288520 33 18410856559966908743", "13402501 40 18413109459303479302", "13533116 47 18270400610754299168", "13544653 18 18335146435266561249", "13551218 46 18341896294427171791", "138480 1 15240322009792010061", "13862211 1 18413106191054556007", "13955234 65 17693662928151321553", "14347332 77 18334571300833897066", "14790565 3 17403460667878821561", "14866123 147 18268714905411788129", "15042514 8 18411421670400084921", "15196674 1 18410574015216222215", "15250474 111 18116989993081308866", "15352361 1 18410575102043668014", "17492 89 18339360769590721478", "17857418 61 18410011035541304498", "1813 80 17676202494154211068", "20374829 77 18409728465084052866", "20403669 9 18342182158812849998", "21236236 1 18342456985528339289", "21267235 1 18409737265435223043", "21279426 13 18335130999824006319", "21478907 32 18410011026803618369", "221490 88 17902516218393113155", "22950370 63 18410296951381947131", "2297311 6 18342465815922649036", "23402539 116 18343298159162609357", "23522609 53 18122660285550500985", "23559900 14 18410847789459489816", "3004659 81 18113897186882928302", "314194 84 18195811997068934427", "335352 9 18410573990485655453", "3421961 26 18269272533436525352", "4214541 1 18410856529580299744", "4409770 3 18190173491452993365", "463206 1 18264489657708532658", "465052 167 18272375286905198518", "5104073 3 18273498987218911417", "559249 180 18335698287103877347", "59755656 215 18336543811762097135", "6138700 20 18409448072734928611", "7164475 11 18334860511131597916", "77188 2 18339080505420755133", "7970288 3 18339358690315425479", "9709674 26 18261958573519626386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42109, 10, -2 }, { 1318, 10, -2 }, { 331, 10, -2 }, { 59, 10, -2 }, { 1051, 10, -2 }, { 186, 10, -2 }, { 0, 10, 0 }, { -1069, 10, -2 }, { 1, 10, -1 }, { -136, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { -3, 10, -2 }, { 1, 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 { 949791, 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 { 2232, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 17, 14, 16, 15, 5, 13, 3, 7, 6, 8, 4, 12, 10, 2, 11, 9 } } } } }, 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 -0.28", "11 -0.15", "12 0.31", "13 -0.15", "14 0.26", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.71", "19 0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.01", "23 0.15", "24 0.37", "25 0.15", "29 0.15", "3 0.31", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.71", "6 -0.49", "8 0.11", "9 0.35" } }, { 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 { 3, 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 1 acceptor", "1 2 acceptor", "1 6 donor", "3 3 4 8 cation", "5 1 19 20 21 22 rings", "5 3 5 7 8 9 rings", "6 10 12 13 15 16 17 rings", "6 4 7 8 10 11 12 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }