PC-Compounds ::= { { id { id cid 57394865 }, 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 }, element { f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20 }, aid2 { 21, 21, 21, 9, 10, 25, 8, 11, 7, 8, 12, 10, 11, 14, 15, 16, 22, 23, 19, 24, 17, 18, 21, 20, 26, 17, 27, 18, 28, 29, 30, 20, 31, 32 }, order { single, single, single, single, single, single, single, double, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 6, lbottom 11, right 10, rtop 22, rbottom 4, 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 }, conformers { { x { { 61879, 10, -4 }, { 57044, 10, -4 }, { 61865, 10, -4 }, { -75, 10, -4 }, { -41809, 10, -4 }, { -35755, 10, -4 }, { -2377, 10, -3 }, { -46278, 10, -4 }, { 13531, 10, -4 }, { -10891, 10, -4 }, { -28786, 10, -4 }, { -38057, 10, -4 }, { 40578, 10, -4 }, { -59453, 10, -4 }, { 17332, 10, -4 }, { 23252, 10, -4 }, { 30855, 10, -4 }, { 36775, 10, -4 }, { -5134, 10, -3 }, { -61935, 10, -4 }, { 55037, 10, -4 }, { -8656, 10, -4 }, { -21986, 10, -4 }, { -29929, 10, -4 }, { -1995, 10, -4 }, { -67668, 10, -4 }, { 10266, 10, -4 }, { 2043, 10, -3 }, { 33617, 10, -4 }, { 44278, 10, -4 }, { -53538, 10, -4 }, { -72186, 10, -4 } }, y { { -267, 10, -4 }, { 17954, 10, -4 }, { -262, 10, -4 }, { -9473, 10, -4 }, { -19285, 10, -4 }, { 3531, 10, -4 }, { -4643, 10, -4 }, { -5811, 10, -4 }, { -6031, 10, -4 }, { -1251, 10, -4 }, { -18567, 10, -4 }, { 17152, 10, -4 }, { 803, 10, -4 }, { -1539, 10, -4 }, { 739, 10, -3 }, { -16035, 10, -4 }, { 10807, 10, -4 }, { -12617, 10, -4 }, { 2147, 10, -3 }, { 1222, 10, -3 }, { 4454, 10, -4 }, { 9341, 10, -4 }, { -27185, 10, -4 }, { 24326, 10, -4 }, { -19428, 10, -4 }, { -862, 10, -3 }, { 15611, 10, -4 }, { -26533, 10, -4 }, { 21316, 10, -4 }, { -2048, 10, -3 }, { 32115, 10, -4 }, { 15834, 10, -4 } }, z { { 10835, 10, -4 }, { -2, 10, -4 }, { -10854, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 4, 10, -4 }, { 0, 10, 0 }, { 7, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { -6, 10, -4 }, { 13, 10, -4 }, { -2, 10, -4 }, { 11, 10, -4 }, { -5, 10, -4 }, { -4, 10, -4 }, { -7, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { -9, 10, -4 }, { 19, 10, -4 }, { -9, 10, -4 }, { 16, 10, -4 }, { -13, 10, -4 }, { -6, 10, -4 }, { -11, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BC6B100000001" }, { 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 { 678737, 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 { 30544, 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 18186243935146228569", "10411042 1 18050568749683686703", "10595046 47 18409165545258745083", "11089746 13 18131624599614066685", "11315181 36 18040155154090092839", "11578080 2 13756978913671222001", "11719270 70 18130784517687753190", "12107183 9 17760363288773185747", "12236239 1 18186237333528195898", "12516196 113 17846777412098430817", "12596602 18 16732988643253090049", "12616971 3 15647060390600615631", "12788726 201 17560240198328552249", "13073987 5 18334859373054597371", "13167372 99 18408602539781972384", "13785724 45 17833828271028994330", "14251764 18 18186238437403330147", "14341114 176 18410299081780639055", "14933364 13 18411985758113300492", "15183329 4 18411983533388767608", "15196674 1 18410855438663900803", "15778101 99 18412549782462667089", "16079462 125 17846205674979252824", "17844677 252 18338805618569753577", "18335252 98 18410296926567471267", "19489759 90 18411980273930511595", "20281389 69 18259982656419090741", "20645477 56 18410011023051599731", "20645477 70 17274549711085315142", "21033648 29 17988629835445939864", "21065198 48 18333725806351783819", "21150785 3 15841261619066257205", "21267235 1 18337679706558639859", "21315763 28 18410572898598805638", "21421861 104 17677882440927254210", "21709351 56 18411977000659140717", "220451 1 17385442129125984658", "22061861 79 16773805774856214964", "23081809 10 17894629283974451086", "23198884 109 16630810989503465889", "23402539 116 18409443708672999023", "23402655 69 18412824681290696030", "23536379 177 18408039602481143194", "23559900 14 18272081730032418961", "29717793 49 17346887723954262084", "300161 21 18411132524363603875", "3004659 81 18337112255358530282", "34797466 226 17846225483231440692", "3545911 37 18412827980073258801", "4073 2 18041285456222909042", "4214541 1 18410855460639910181", "441001 317 18412263930740176057", "445580 37 18340499897548482132", "5104073 3 18261115115263104691", "542803 24 17821449062277620062", "59682541 35 18188221957566775033", "59755656 215 18342182129059094510", "59755656 520 17095522907282369715", "6327066 14 18117550722974631101", "67856867 119 18189338033739108413", "77779 3 18410575085048434639" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40039, 10, -2 }, { 1737, 10, -2 }, { 189, 10, -2 }, { 67, 10, -2 }, { 732, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { 553, 10, -2 }, { 0, 10, 0 }, { -151, 10, -2 }, { 0, 10, 0 }, { 42, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 884948, 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 { 2166, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 8, 7, 5, 6, 4, 3, 2 } } } } }, 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 { "32", "1 -0.34", "10 -0.05", "11 0.38", "12 -0.15", "13 -0.14", "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 1.16", "22 0.15", "23 0.06", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "4 -0.6", "5 -0.63", "6 0.03", "7 -0.01", "8 0.18", "9 0.1" } }, { 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 { "6", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 5 6 7 8 11 rings", "6 6 8 12 14 19 20 rings", "6 9 13 15 16 17 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 3 } } }