PC-Compounds ::= { { id { id cid 11948768 }, 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 { cl, o, n, n, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 24, 15, 5, 15, 16, 14, 16, 18, 8, 17, 18, 33, 34, 19, 35, 10, 11, 25, 26, 12, 27, 28, 13, 29, 30, 14, 31, 32, 14, 15, 17, 18, 20, 21, 22, 36, 23, 37, 24, 38, 24, 39 }, order { single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 8, right 17, rtop 18, rbottom 16, 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, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -74884, 10, -4 }, { 40474, 10, -4 }, { 19865, 10, -4 }, { 17132, 10, -4 }, { 12305, 10, -4 }, { -11299, 10, -4 }, { -11165, 10, -4 }, { -22698, 10, -4 }, { 59361, 10, -4 }, { 50205, 10, -4 }, { 54015, 10, -4 }, { 36093, 10, -4 }, { 39153, 10, -4 }, { 30826, 10, -4 }, { 33465, 10, -4 }, { 12702, 10, -4 }, { -908, 10, -4 }, { -156, 10, -4 }, { -35072, 10, -4 }, { -46772, 10, -4 }, { -35783, 10, -4 }, { -59065, 10, -4 }, { -48076, 10, -4 }, { -59719, 10, -4 }, { 60154, 10, -4 }, { 69472, 10, -4 }, { 49827, 10, -4 }, { 54231, 10, -4 }, { 59317, 10, -4 }, { 56354, 10, -4 }, { 29366, 10, -4 }, { 35997, 10, -4 }, { -10131, 10, -4 }, { -20562, 10, -4 }, { -23039, 10, -4 }, { -46401, 10, -4 }, { -26917, 10, -4 }, { -68054, 10, -4 }, { -48437, 10, -4 } }, y { { 17388, 10, -4 }, { -22295, 10, -4 }, { -12923, 10, -4 }, { 10242, 10, -4 }, { -24478, 10, -4 }, { 103, 10, -4 }, { -2941, 10, -3 }, { -7123, 10, -4 }, { 1605, 10, -3 }, { 27501, 10, -4 }, { 2682, 10, -4 }, { 25449, 10, -4 }, { 1146, 10, -4 }, { 11374, 10, -4 }, { -12681, 10, -4 }, { -1704, 10, -4 }, { -6816, 10, -4 }, { -2142, 10, -3 }, { -1313, 10, -4 }, { -8953, 10, -4 }, { 12159, 10, -4 }, { -3178, 10, -4 }, { 17934, 10, -4 }, { 10265, 10, -4 }, { 15747, 10, -4 }, { 17719, 10, -4 }, { 28151, 10, -4 }, { 37029, 10, -4 }, { -5383, 10, -4 }, { 1717, 10, -4 }, { 32549, 10, -4 }, { 27914, 10, -4 }, { -39398, 10, -4 }, { -25868, 10, -4 }, { -15148, 10, -4 }, { -19443, 10, -4 }, { 18427, 10, -4 }, { -9276, 10, -4 }, { 2842, 10, -3 } }, z { { -7168, 10, -4 }, { -6285, 10, -4 }, { -1282, 10, -4 }, { 348, 10, -3 }, { -2324, 10, -4 }, { 5935, 10, -4 }, { 305, 10, -4 }, { 6314, 10, -4 }, { 1845, 10, -4 }, { -2259, 10, -4 }, { -3293, 10, -4 }, { 3268, 10, -4 }, { -1536, 10, -4 }, { 1608, 10, -4 }, { -3328, 10, -4 }, { 1921, 10, -4 }, { 3031, 10, -4 }, { 15, 10, -3 }, { 3127, 10, -4 }, { 36, 10, -2 }, { -554, 10, -4 }, { 422, 10, -4 }, { -3732, 10, -4 }, { -3243, 10, -4 }, { 12787, 10, -4 }, { -2034, 10, -4 }, { -13208, 10, -4 }, { 1364, 10, -4 }, { 1909, 10, -4 }, { -13969, 10, -4 }, { -1701, 10, -4 }, { 13962, 10, -4 }, { -1189, 10, -4 }, { -927, 10, -4 }, { 1253, 10, -3 }, { 643, 10, -3 }, { -1045, 10, -4 }, { 843, 10, -4 }, { -6574, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B652E000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 75364, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45831, 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 { "10050765 1 18338516447429107382", "10411042 1 17762619487088075454", "10595046 47 18342735192372158013", "10693767 8 17773601503567669822", "10835480 77 18409164390598357717", "11719270 70 18342450414154640418", "12236239 1 17489593346143485891", "12403259 415 18335712645474823723", "12596602 18 14418148334599941133", "12730499 353 18410300211114626834", "12769317 202 18342450452345005680", "12838862 33 18271231808103629016", "13402501 40 18407758148974598165", "13540713 4 18266196074512473514", "13785724 45 17904476312682273530", "14528608 73 18412544310420968557", "14931854 50 18059866073045316768", "14933364 13 18409451388681393457", "15183329 4 18341334413698963841", "15196674 1 18410576175954121731", "15961568 22 18113900468032942373", "17844677 252 18341058406621549273", "18335252 98 18409171035376891027", "18608769 82 18267588095103948867", "19611394 137 17751654367087576227", "20157964 124 18413108342278932431", "20554085 129 17774708871196148784", "20612939 158 18343024354501578075", "20715895 44 18410011048420951208", "21033648 29 18338227279738280041", "21033650 10 14404642999190673419", "21315764 268 18187921738145047845", "21421861 104 17822556237039903314", "221357 26 18271524200159153537", "22289505 5 18342177752503380104", "22950370 63 9583520927566586259", "23227448 37 18341050842767409927", "23402655 69 18202001027525075023", "23559900 14 18339642213833053587", "2838139 119 18409162250881607693", "29717793 49 17631734863882464047", "335352 9 18412267234181891710", "34797466 226 18130511851519284733", "3545911 37 18412267271728821248", "4073 2 18113624516404851011", "495365 180 17417523726909227536", "5104073 3 18187933846216635227", "59682541 35 18040729065575819609", "59682541 52 17417545635305569140", "59755656 215 18411986854052667228", "6327066 14 18337952423696672700" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46002, 10, -2 }, { 1696, 10, -2 }, { 29, 10, -1 }, { 71, 10, -2 }, { 1644, 10, -2 }, { 41, 10, -2 }, { -1, 10, -2 }, { -1174, 10, -2 }, { -25, 10, -1 }, { -208, 10, -2 }, { -26, 10, -2 }, { 15, 10, -2 }, { -4, 10, -2 }, { 116, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1004246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2501, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 3, 2, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "11 0.14", "12 0.14", "13 -0.12", "14 0.03", "15 0.62", "16 0.51", "17 0.45", "18 0.5", "19 0.1", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "3 -0.06", "33 0.4", "34 0.4", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "5 -0.51", "6 -0.49", "7 -0.85", "8 -0.46" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 28, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 2 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 5 7 18 cation", "5 3 5 16 17 18 rings", "6 19 20 21 22 23 24 rings", "6 3 4 13 14 15 16 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 24, 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 2 } } }