PC-Compounds ::= { { id { id cid 71253448 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 10, 11, 8, 10, 9, 13, 10, 12, 23, 7, 8, 24, 25, 9, 26, 27, 28, 29, 30, 31, 12, 14, 15, 16, 17, 18, 32, 19, 33, 20, 34, 21, 35, 19, 36, 37, 22, 38, 22, 39, 23 }, order { single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 50648, 10, -4 }, { 25091, 10, -4 }, { -32277, 10, -4 }, { 41905, 10, -4 }, { -95024, 10, -4 }, { 172, 10, -3 }, { -8956, 10, -4 }, { 15626, 10, -4 }, { -22809, 10, -4 }, { 38217, 10, -4 }, { 62239, 10, -4 }, { 55658, 10, -4 }, { -45016, 10, -4 }, { 76154, 10, -4 }, { 63298, 10, -4 }, { -50074, 10, -4 }, { -52923, 10, -4 }, { 83477, 10, -4 }, { 77153, 10, -4 }, { -63039, 10, -4 }, { -65888, 10, -4 }, { -70947, 10, -4 }, { -84233, 10, -4 }, { -43, 10, -3 }, { 1566, 10, -4 }, { -8977, 10, -4 }, { -6657, 10, -4 }, { 17974, 10, -4 }, { 15999, 10, -4 }, { -24888, 10, -4 }, { -2307, 10, -3 }, { 81159, 10, -4 }, { 5846, 10, -3 }, { -44354, 10, -4 }, { -49032, 10, -4 }, { 94259, 10, -4 }, { 83013, 10, -4 }, { -66869, 10, -4 }, { -71929, 10, -4 } }, y { { -19794, 10, -4 }, { -11918, 10, -4 }, { 7565, 10, -4 }, { 4372, 10, -4 }, { -4468, 10, -4 }, { -7522, 10, -4 }, { 3188, 10, -4 }, { -1448, 10, -4 }, { -2907, 10, -4 }, { -8224, 10, -4 }, { -7053, 10, -4 }, { 5207, 10, -4 }, { 5119, 10, -4 }, { -785, 10, -3 }, { 17073, 10, -4 }, { -788, 10, -3 }, { 15629, 10, -4 }, { 4044, 10, -4 }, { 16354, 10, -4 }, { -10368, 10, -4 }, { 1314, 10, -3 }, { 143, 10, -4 }, { -2402, 10, -4 }, { -13463, 10, -4 }, { -14595, 10, -4 }, { 10105, 10, -4 }, { 9301, 10, -4 }, { 4257, 10, -4 }, { 5279, 10, -4 }, { -89, 10, -2 }, { -9377, 10, -4 }, { -17426, 10, -4 }, { 26744, 10, -4 }, { -16296, 10, -4 }, { 25774, 10, -4 }, { 365, 10, -3 }, { 255, 10, -2 }, { -20544, 10, -4 }, { 21438, 10, -4 } }, z { { -1722, 10, -4 }, { 1725, 10, -4 }, { 97, 10, -2 }, { 47, 10, -3 }, { -12071, 10, -4 }, { 4539, 10, -4 }, { 648, 10, -3 }, { 3361, 10, -4 }, { 8086, 10, -4 }, { 318, 10, -4 }, { -2515, 10, -4 }, { -1144, 10, -4 }, { 5267, 10, -4 }, { -4229, 10, -4 }, { -1502, 10, -4 }, { 5411, 10, -4 }, { 62, 10, -3 }, { -4548, 10, -4 }, { -3205, 10, -4 }, { 91, 10, -3 }, { -3881, 10, -4 }, { -3735, 10, -4 }, { -8335, 10, -4 }, { -4431, 10, -4 }, { 12926, 10, -4 }, { -2038, 10, -4 }, { 15297, 10, -4 }, { 12431, 10, -4 }, { -5297, 10, -4 }, { -876, 10, -4 }, { 16931, 10, -4 }, { -5284, 10, -4 }, { -463, 10, -4 }, { 9205, 10, -4 }, { 486, 10, -4 }, { -5866, 10, -4 }, { -3478, 10, -4 }, { 1141, 10, -4 }, { -7472, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043F3DC800000001" }, { 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 { 50429, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25444, 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 { "10066227 49 17560247908143469382", "10299344 5 17632579340399747627", "10595046 47 18270684164442407787", "11135609 127 18337391664830830068", "11315181 36 18412266134664969657", "11409948 35 16081638974042178810", "11719270 70 18273213067742891462", "12082328 90 18130787820348259437", "125118 31 17676213472507617388", "13533116 47 16950557732762998314", "13673619 4 14620792691354234291", "13685833 64 10519988154251479160", "14123256 10 17775286057984921601", "14251764 18 17989210343188724042", "14251764 46 18272369772314532306", "14429380 56 18335980947982217916", "14729087 3 16515683334450976669", "14933364 13 18409451379748359648", "15183329 4 18411983533489163744", "15247644 1 15626226810365626014", "15352257 5 12535348991236159180", "15461852 350 18131350826194076735", "15510794 2 17894916235066477107", "155225 1 15647046042348762847", "1577012 14 17917158195158908304", "15849732 13 18411139147060503238", "15979999 66 18342735239164222329", "16120349 18 18409447012236442916", "17093844 174 16732708264088749201", "1754911 235 18408881833147217189", "1818759 1 15698000756289564991", "20157964 124 18411142416406600642", "20554085 129 16515678961768562448", "21095086 128 15841554071778799758", "21150785 3 18131632287658066137", "21267235 1 13110964227655836203", "21315763 28 18412827958762017688", "22224240 67 17458345247563415890", "23081809 10 17417818283628691946", "232437 2 17846778525713421623", "23559900 14 18339918320917769993", "246663 6 14692572130641142887", "3178227 256 8718827583499150392", "328311 84 11384117436074478450", "33532 11 11383839247149124220", "335352 9 18412272719203515638", "395649 100 18261955249901254531", "4073 2 17968666016127949226", "4325135 7 18342458148941808511", "45377200 153 15697994188894427055", "54039377 194 17917145100974818983", "5758199 1 17312822671270530275", "5937810 71 18262233306321517701", "636775 8 17489868276555661807", "67123 10 18410292523829925175", "68570916 9 8862354532215732763", "9953998 17 9943803396820939509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45548, 10, -2 }, { 3322, 10, -2 }, { 156, 10, -2 }, { 85, 10, -2 }, { 1567, 10, -2 }, { 13, 10, -2 }, { 3, 10, -2 }, { 376, 10, -2 }, { 1038, 10, -2 }, { -178, 10, -2 }, { 7, 10, -2 }, { 97, 10, -2 }, { -2, 10, -2 }, { -2, 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 { 960405, 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 { 2556, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 86, 28, 58, 85, 142, 27, 43, 53, 10, 90, 73, 30, 46, 137, 8, 105, 29, 76, 12, 94, 3, 134, 2, 22, 64, 104, 45, 82, 42, 54, 132, 113, 97, 21, 47, 9, 34, 71, 144, 62, 33, 31, 13, 16, 117, 11, 70, 17, 67, 61, 120, 93, 98, 4, 55, 123, 15, 51, 57, 6, 138, 146, 108, 37, 139, 65, 69, 88, 26, 7, 20, 18, 83, 91, 111, 14, 49, 39, 102, 63, 118, 75, 59, 36, 41, 32, 131, 107, 147, 95, 114, 60, 40, 68, 133, 19, 5, 77, 44, 99, 103, 126, 56, 24, 129, 116, 35, 127, 52, 80, 25, 122, 125, 101, 48, 112, 100, 124, 136, 109, 38, 110, 78, 96, 23, 79, 66, 87, 128, 89, 135, 106, 143, 92, 72, 141, 74, 50, 84, 115, 81, 145, 130, 140, 121, 119 } } } } }, 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 -0.08", "10 0.44", "11 0.04", "12 0.23", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.07", "23 0.48", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.56", "8 0.28", "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 { 7, 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 3 acceptor", "1 5 acceptor", "5 1 4 10 11 12 rings", "6 11 12 14 15 18 19 rings", "6 13 16 17 20 21 22 rings" } } }, count { heavy-atom 23, 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 } } }