PC-Compounds ::= { { id { id cid 59170017 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { s, o, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26 }, aid2 { 17, 18, 8, 9, 6, 7, 14, 10, 23, 24, 17, 19, 8, 27, 28, 12, 13, 29, 30, 10, 31, 32, 33, 34, 15, 16, 17, 15, 35, 16, 36, 37, 38, 39, 40, 41, 19, 20, 22, 21, 42, 25, 26, 25, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 35906, 10, -4 }, { -49095, 10, -4 }, { -27516, 10, -4 }, { -6941, 10, -3 }, { 30918, 10, -4 }, { -35137, 10, -4 }, { -14225, 10, -4 }, { -40855, 10, -4 }, { -54685, 10, -4 }, { -63377, 10, -4 }, { 12056, 10, -4 }, { -8361, 10, -4 }, { -6951, 10, -4 }, { -33703, 10, -4 }, { 478, 10, -3 }, { 619, 10, -3 }, { 25657, 10, -4 }, { 48721, 10, -4 }, { 44144, 10, -4 }, { 61874, 10, -4 }, { 70504, 10, -4 }, { 53072, 10, -4 }, { -59856, 10, -4 }, { -81376, 10, -4 }, { 6618, 10, -3 }, { 84546, 10, -4 }, { -29389, 10, -4 }, { -43521, 10, -4 }, { -32972, 10, -4 }, { -46893, 10, -4 }, { -46483, 10, -4 }, { -60692, 10, -4 }, { -57651, 10, -4 }, { -71069, 10, -4 }, { -13438, 10, -4 }, { -11087, 10, -4 }, { -34072, 10, -4 }, { -28383, 10, -4 }, { -44065, 10, -4 }, { 9155, 10, -4 }, { 11201, 10, -4 }, { 6522, 10, -3 }, { 49799, 10, -4 }, { -51257, 10, -4 }, { -64581, 10, -4 }, { -56185, 10, -4 }, { -88871, 10, -4 }, { -79058, 10, -4 }, { -86064, 10, -4 }, { 72945, 10, -4 }, { 9106, 10, -3 }, { 85216, 10, -4 }, { 8831, 10, -3 } }, y { { -753, 10, -3 }, { -5108, 10, -4 }, { -22467, 10, -4 }, { 2486, 10, -3 }, { 3761, 10, -4 }, { -23305, 10, -4 }, { -1775, 10, -3 }, { -9674, 10, -4 }, { 7644, 10, -4 }, { 12062, 10, -4 }, { -8398, 10, -4 }, { -13773, 10, -4 }, { -17051, 10, -4 }, { -26611, 10, -4 }, { -9098, 10, -4 }, { -12375, 10, -4 }, { -3561, 10, -4 }, { 1245, 10, -4 }, { 6598, 10, -4 }, { 3246, 10, -4 }, { 10825, 10, -4 }, { 14219, 10, -4 }, { 35816, 10, -4 }, { 27062, 10, -4 }, { 16249, 10, -4 }, { 13114, 10, -4 }, { -27601, 10, -4 }, { -30251, 10, -4 }, { -2311, 10, -4 }, { -10577, 10, -4 }, { 14694, 10, -4 }, { 699, 10, -3 }, { 12077, 10, -4 }, { 4331, 10, -4 }, { -14107, 10, -4 }, { -19978, 10, -4 }, { -18349, 10, -4 }, { -35104, 10, -4 }, { -29844, 10, -4 }, { -6092, 10, -4 }, { -1183, 10, -3 }, { -1025, 10, -4 }, { 18499, 10, -4 }, { 3505, 10, -3 }, { 45449, 10, -4 }, { 36165, 10, -4 }, { 19313, 10, -4 }, { 27021, 10, -4 }, { 36643, 10, -4 }, { 22124, 10, -4 }, { 5197, 10, -4 }, { 13223, 10, -4 }, { 22777, 10, -4 } }, z { { -13415, 10, -4 }, { 4302, 10, -4 }, { -857, 10, -4 }, { -1603, 10, -4 }, { 923, 10, -3 }, { 11443, 10, -4 }, { -717, 10, -4 }, { 14954, 10, -4 }, { 7137, 10, -4 }, { -4513, 10, -4 }, { -449, 10, -4 }, { 11298, 10, -4 }, { -12599, 10, -4 }, { -13292, 10, -4 }, { 11432, 10, -4 }, { -12463, 10, -4 }, { -309, 10, -4 }, { -5926, 10, -4 }, { 6153, 10, -4 }, { -10415, 10, -4 }, { -2461, 10, -4 }, { 13999, 10, -4 }, { -3708, 10, -4 }, { -9831, 10, -4 }, { 9591, 10, -4 }, { -6981, 10, -4 }, { 19722, 10, -4 }, { 10019, 10, -4 }, { 16823, 10, -4 }, { 24061, 10, -4 }, { 8859, 10, -4 }, { 16296, 10, -4 }, { -13883, 10, -4 }, { -5853, 10, -4 }, { 20872, 10, -4 }, { -22199, 10, -4 }, { -20482, 10, -4 }, { -17719, 10, -4 }, { -11779, 10, -4 }, { 20922, 10, -4 }, { -2208, 10, -3 }, { -19826, 10, -4 }, { 23432, 10, -4 }, { 3012, 10, -4 }, { -1456, 10, -4 }, { -14031, 10, -4 }, { -7869, 10, -4 }, { -20543, 10, -4 }, { -7324, 10, -4 }, { 15752, 10, -4 }, { -3148, 10, -4 }, { -17914, 10, -4 }, { -3453, 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 "0386DCE100000001" }, { 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 { 796449, 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 { 35593, 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 { "10006869 2 18265324019476659096", "10533779 1 18189325772452237829", "10554248 39 17417539012139022278", "11181472 205 18259989258981141660", "11756154 5 8574424310218005025", "12236239 1 14057261148602196034", "12717326 120 11239699856837584732", "12988421 55 17385998430976414195", "13257819 101 18272370850214304015", "13530399 1 17822865294460905636", "13673619 4 9439395831607937291", "13782708 43 9367355825191762566", "13878862 14 16630519675057842000", "13947920 24 18271247127972334513", "14359421 15 12103550958895201301", "14647877 103 18260553320160182229", "14767858 380 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18130774702932373657", "44802255 64 18130791179065848815", "4938544 92 18333734650106067179", "5104073 3 14057260031620282948", "54039377 194 11743831487571306581", "563151 97 18342448258318876975", "5718773 13 8790586110564630161", "5719381 82 11095880471781149293", "58083652 198 14851888122711080399", "59682541 35 11746940919370948028", "6086070 43 17274813684070177314", "6327066 14 18411415078110121261", "636775 8 8790888510400259848", "6376802 90 18271531974177093327", "999808 66 11097852999682684257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5181, 10, -1 }, { 2367, 10, -2 }, { 316, 10, -2 }, { 144, 10, -2 }, { 2, 10, -1 }, { 138, 10, -2 }, { 6, 10, -2 }, { 2553, 10, -2 }, { -308, 10, -2 }, { -791, 10, -2 }, { -57, 10, -2 }, { 17, 10, -2 }, { -36, 10, -2 }, { 216, 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 { 1081646, 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 { 2979, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 96, 45, 40, 50, 59, 95, 102, 9, 84, 48, 94, 87, 23, 100, 5, 38, 31, 52, 104, 92, 11, 90, 80, 108, 35, 98, 105, 85, 78, 19, 69, 43, 24, 20, 26, 79, 73, 113, 8, 7, 22, 97, 81, 86, 54, 82, 49, 111, 66, 89, 107, 42, 93, 64, 56, 55, 44, 106, 71, 58, 28, 112, 101, 13, 88, 110, 4, 72, 99, 14, 60, 65, 3, 12, 77, 68, 29, 103, 15, 46, 51, 34, 47, 27, 63, 61, 76, 41, 36, 33, 91, 53, 70, 21, 67, 74, 25, 57, 2, 18, 16, 37, 30, 10, 75, 109, 83, 62, 17, 32, 39 } } } } }, 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 { "33", "1 -0.08", "10 0.27", "11 0.05", "12 -0.15", "13 -0.15", "14 0.37", "15 -0.15", "16 -0.15", "17 0.33", "18 0.04", "19 0.23", "2 -0.56", "20 -0.15", "21 -0.14", "22 -0.15", "23 0.27", "24 0.27", "25 -0.15", "26 0.14", "3 -0.84", "35 0.15", "36 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "50 0.15", "6 0.37", "7 0.1", "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 { 8, 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 { "7", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 acceptor", "5 1 5 17 18 19 rings", "6 18 19 20 21 22 25 rings", "6 7 11 12 13 15 16 rings" } } }, count { heavy-atom 26, 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 } } }