PC-Compounds ::= { { id { id cid 54688360 }, 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 }, element { o, o, o, o, o, o, n, 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 }, charge { { aid 5, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 18, 18, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 12, 17, 10, 33, 11, 17, 7, 7, 19, 10, 11, 17, 13, 15, 18, 14, 16, 16, 22, 14, 23, 24, 19, 26, 25, 20, 27, 21, 21, 28, 29, 30, 31, 32 }, order { single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 11, lbottom 17, right 10, rtop 14, rbottom 2, parity opposite, type planar }, planar { left 13, ltop 9, lbottom 23, right 14, rtop 24, rbottom 10, 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, 33 }, conformers { { x { { 40675, 10, -4 }, { 14107, 10, -4 }, { 3924, 10, -3 }, { 18169, 10, -4 }, { -6854, 10, -3 }, { -5808, 10, -3 }, { -58025, 10, -4 }, { 27449, 10, -4 }, { -21745, 10, -4 }, { 15439, 10, -4 }, { 39502, 10, -4 }, { 52346, 10, -4 }, { -9254, 10, -4 }, { 3066, 10, -4 }, { -33866, 10, -4 }, { 52265, 10, -4 }, { 28086, 10, -4 }, { -21444, 10, -4 }, { -45687, 10, -4 }, { -33264, 10, -4 }, { -45386, 10, -4 }, { 64946, 10, -4 }, { -10537, 10, -4 }, { 239, 10, -3 }, { 61394, 10, -4 }, { -33903, 10, -4 }, { -12349, 10, -4 }, { -33044, 10, -4 }, { -54394, 10, -4 }, { 65841, 10, -4 }, { 7386, 10, -3 }, { 64869, 10, -4 }, { 22691, 10, -4 } }, y { { 15608, 10, -4 }, { -23692, 10, -4 }, { -24985, 10, -4 }, { 17675, 10, -4 }, { 1711, 10, -4 }, { -17467, 10, -4 }, { -5137, 10, -4 }, { -4209, 10, -4 }, { 154, 10, -4 }, { -10028, 10, -4 }, { -12809, 10, -4 }, { 7669, 10, -4 }, { -7663, 10, -4 }, { -2438, 10, -4 }, { -614, 10, -3 }, { -5636, 10, -4 }, { 10477, 10, -4 }, { 13853, 10, -4 }, { 1264, 10, -4 }, { 21257, 10, -4 }, { 14963, 10, -4 }, { 15574, 10, -4 }, { -18329, 10, -4 }, { 7846, 10, -4 }, { -11482, 10, -4 }, { -16829, 10, -4 }, { 19188, 10, -4 }, { 31909, 10, -4 }, { 21046, 10, -4 }, { 22852, 10, -4 }, { 9217, 10, -4 }, { 21003, 10, -4 }, { -28139, 10, -4 } }, z { { -2461, 10, -4 }, { 3122, 10, -4 }, { 1882, 10, -4 }, { -1472, 10, -4 }, { -3649, 10, -4 }, { -5827, 10, -4 }, { -3497, 10, -4 }, { 331, 10, -4 }, { 2455, 10, -4 }, { 1596, 10, -4 }, { 584, 10, -4 }, { -2263, 10, -4 }, { 2685, 10, -4 }, { 1466, 10, -4 }, { -384, 10, -4 }, { -866, 10, -4 }, { -1247, 10, -4 }, { 5073, 10, -4 }, { -604, 10, -4 }, { 485, 10, -3 }, { 2014, 10, -4 }, { -3786, 10, -4 }, { 4385, 10, -4 }, { -1213, 10, -4 }, { -752, 10, -4 }, { -2418, 10, -4 }, { 7666, 10, -4 }, { 6962, 10, -4 }, { 1946, 10, -4 }, { 4342, 10, -4 }, { -3611, 10, -4 }, { -13292, 10, -4 }, { 3152, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03427A6800000002" }, { 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 { 844408, 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 { 40679, 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 { "10411042 1 17975974260060840978", "10595046 47 18412262822385360571", "10912923 1 18341896238375851819", "10968037 39 18412262853083088935", "11524674 6 15410894089838202919", "12107183 9 17619068334968731947", "12166972 35 18409169926057276476", "12236239 1 18201440259393791656", "13073987 5 18410857624802365192", "13167823 11 18341328903503764687", "13533116 47 18411979139674465426", "14251764 18 18260545628770137992", "14341114 176 18409174294112265395", "14528608 73 18410577279729016390", "15196674 1 18410576137009532088", "17834072 33 18411980247717751999", "17844677 252 18268718220498578395", "18335252 98 18335145336435857603", "18681886 176 18343015640224139128", "19489759 90 14779263108017088237", "200 152 18272086085208085737", "20028762 73 18341890728466476542", "20157964 124 18334858316228729234", "20645477 70 18340488863972696870", "21033648 29 16588020169782045287", "21065198 48 18341051822125428801", "21267235 1 18412833468951922211", "221357 26 18342738507264406544", "23402539 116 18413385437048306399", "23402655 69 18413952789279960878", "23559900 14 18338229470814899609", "3004659 81 18335985277409167010", "335352 9 18408610263035030094", "34797466 226 17060342954931201256", "350125 39 18413107260374714617", "3545911 37 18409450305785002544", "4073 2 18041005067503659163", "4214541 1 18339924818775870921", "4325135 7 18341894099856567581", "474 4 18040721393640472128", "5104073 3 18337113371337410529", "59755656 215 18409171017458400622", "59755656 520 17603578673008382555", "67856867 119 18337954609697765917", "7495541 125 17632570574202691795", "9709674 26 18339369556840893883" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41255, 10, -2 }, { 1626, 10, -2 }, { 217, 10, -2 }, { 66, 10, -2 }, { 604, 10, -2 }, { 21, 10, -2 }, { 1, 10, -2 }, { -177, 10, -2 }, { -268, 10, -2 }, { -98, 10, -2 }, { 11, 10, -2 }, { 13, 10, -2 }, { -2, 10, -2 }, { -1, 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 { 890259, 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 { 2243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 3, 1, 4 } } } } }, 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 { "30", "1 -0.23", "10 0.08", "11 0.54", "12 -0.06", "13 -0.18", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.71", "18 -0.15", "19 0.13", "2 -0.53", "20 -0.15", "21 -0.15", "22 0.14", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "33 0.45", "4 -0.57", "5 -0.52", "6 -0.52", "7 0.91", "8 0.03", "9 0.03" } }, { 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 { 32, 10, -1 } }, { 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 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "6 1 8 11 12 16 17 rings", "6 9 15 18 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }