PC-Compounds ::= { { id { id cid 69904947 }, 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 { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16 }, aid2 { 15, 40, 15, 4, 5, 6, 17, 10, 11, 12, 7, 18, 19, 8, 20, 21, 9, 22, 23, 9, 24, 25, 13, 26, 27, 28, 29, 30, 31, 32, 33, 34, 14, 15, 16, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 27444, 10, -4 }, { 36534, 10, -4 }, { -1936, 10, -3 }, { -32481, 10, -4 }, { -12183, 10, -4 }, { -10281, 10, -4 }, { 125, 10, -3 }, { 3163, 10, -4 }, { 9777, 10, -4 }, { -41553, 10, -4 }, { -39667, 10, -4 }, { -29617, 10, -4 }, { 22266, 10, -4 }, { 28838, 10, -4 }, { 29535, 10, -4 }, { 26336, 10, -4 }, { -21526, 10, -4 }, { -18197, 10, -4 }, { -10141, 10, -4 }, { -809, 10, -3 }, { -14937, 10, -4 }, { -504, 10, -4 }, { 5756, 10, -4 }, { 9114, 10, -4 }, { 1473, 10, -4 }, { -42626, 10, -4 }, { -37906, 10, -4 }, { -51612, 10, -4 }, { -40567, 10, -4 }, { -3464, 10, -3 }, { -49824, 10, -4 }, { -24987, 10, -4 }, { -23651, 10, -4 }, { -39118, 10, -4 }, { 39671, 10, -4 }, { 26113, 10, -4 }, { 15678, 10, -4 }, { 29946, 10, -4 }, { 31601, 10, -4 }, { 3218, 10, -3 } }, y { { -12205, 10, -4 }, { -16624, 10, -4 }, { -1079, 10, -4 }, { -823, 10, -4 }, { 12488, 10, -4 }, { -12439, 10, -4 }, { 12375, 10, -4 }, { -12634, 10, -4 }, { 877, 10, -4 }, { 10342, 10, -4 }, { -14341, 10, -4 }, { 1793, 10, -4 }, { 257, 10, -3 }, { 16115, 10, -4 }, { -9668, 10, -4 }, { 23254, 10, -4 }, { -2955, 10, -4 }, { 20486, 10, -4 }, { 15307, 10, -4 }, { -1155, 10, -3 }, { -22219, 10, -4 }, { 11226, 10, -4 }, { 22232, 10, -4 }, { -20853, 10, -4 }, { -15122, 10, -4 }, { 9669, 10, -4 }, { 20352, 10, -4 }, { 9605, 10, -4 }, { -17266, 10, -4 }, { -22412, 10, -4 }, { -13794, 10, -4 }, { 11493, 10, -4 }, { -601, 10, -3 }, { 1956, 10, -4 }, { 14667, 10, -4 }, { 22489, 10, -4 }, { 25234, 10, -4 }, { 1732, 10, -3 }, { 32852, 10, -4 }, { -20261, 10, -4 } }, z { { -14972, 10, -4 }, { 5355, 10, -4 }, { 5339, 10, -4 }, { -2475, 10, -4 }, { 4346, 10, -4 }, { 33, 10, -3 }, { 11668, 10, -4 }, { 7633, 10, -4 }, { 7002, 10, -4 }, { 2967, 10, -4 }, { -1009, 10, -4 }, { -17358, 10, -4 }, { 2429, 10, -4 }, { 1904, 10, -4 }, { -1846, 10, -4 }, { -11312, 10, -4 }, { 15957, 10, -4 }, { 8783, 10, -4 }, { -6028, 10, -4 }, { -10354, 10, -4 }, { 191, 10, -3 }, { 22443, 10, -4 }, { 10367, 10, -4 }, { 3563, 10, -4 }, { 18194, 10, -4 }, { 13851, 10, -4 }, { 458, 10, -4 }, { -1342, 10, -4 }, { 9512, 10, -4 }, { -643, 10, -3 }, { -511, 10, -3 }, { -19325, 10, -4 }, { -22144, 10, -4 }, { -22871, 10, -4 }, { 2985, 10, -4 }, { 10372, 10, -4 }, { -12843, 10, -4 }, { -19779, 10, -4 }, { -11456, 10, -4 }, { -17956, 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 "042AAA3300000001" }, { 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 { 425343, 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 { 30505, 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 { "10062212 137 18130498652831926831", "10498660 4 17677034820462150693", "10922523 26 18060136488222101773", "11543360 7 16950573202554981899", "116883 192 17986400992332989660", "11715629 250 17313655027606362749", "12616999 72 18268995456527145252", "12670546 177 18263639739762441303", "12932764 1 17313095337580396937", "13296908 3 18410571807982944347", "13533116 47 9223235135484937701", "13705890 14 18342734143598330130", "14250199 8 18410582785713799828", "14350558 41 17346320349862837310", "15163728 17 17098929310575402508", "15536298 74 18413670222880585584", "16945 1 18262236616590490851", "18186145 218 18260544515613926921", "18522851 12 17131555049932865103", "18619055 16 18341049700379754152", "19422 9 18343022203107993681", "19786989 88 18042680779216953564", "200 152 17989207049238938752", "20281475 54 18272931661147261595", "20645476 183 18268154325689379582", "20645477 70 18343584036006304463", "20671657 53 18335701577343978322", "2255824 54 18334580140003244874", "23114952 82 18333739017744649868", "23402539 116 18270954644735636298", "23402655 69 18343303651872126593", "23503958 25 16877939408784664925", "23526113 38 18263361541687398787", "23532345 88 18409161143112166494", "23557571 272 16517104023211090265", "23559900 14 18341609305208020162", "2748010 2 16899613312339551819", "3082319 5 18131356322997932120", "3286 77 17967526848771274886", "5281201 14 18260265252608885421", "58051976 378 18192992844648859813", "633830 44 18334575737645792659", "7364860 26 18272652385457856016", "74978 22 18261115179408025698" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31753, 10, -2 }, { 731, 10, -2 }, { 199, 10, -2 }, { 121, 10, -2 }, { 267, 10, -2 }, { 31, 10, -2 }, { 41, 10, -2 }, { -34, 10, -2 }, { 145, 10, -2 }, { -141, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { 16, 10, -2 }, { -29, 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 { 635092, 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 { 1877, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 21, 10, 9, 13, 14, 6, 18, 22, 19, 23, 7, 3, 5, 11, 12, 17, 20, 15, 4, 2, 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 { "9", "1 -0.65", "13 -0.12", "14 0.14", "15 0.71", "2 -0.57", "40 0.5", "7 0.14", "8 0.14", "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 { 4, 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 16 hydrophobe", "1 2 acceptor", "3 1 2 15 anion", "4 4 10 11 12 hydrophobe", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 16, 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 1 } } }