PC-Compounds ::= { { id { id cid 42555439 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 6, 8, 10, 20, 12, 21, 7, 8, 9, 11, 13, 7, 16, 17, 14, 10, 22, 12, 14, 23, 15, 15, 24, 25, 26, 18, 27, 19, 28, 19, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 23, right 14, rtop 8, rbottom 25, parity same, 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 }, conformers { { x { { -31082, 10, -4 }, { 22186, 10, -4 }, { 40454, 10, -4 }, { -12611, 10, -4 }, { 15322, 10, -4 }, { -34242, 10, -4 }, { -23162, 10, -4 }, { -15675, 10, -4 }, { 14574, 10, -4 }, { 23003, 10, -4 }, { 6427, 10, -4 }, { 3218, 10, -3 }, { 245, 10, -2 }, { -7353, 10, -4 }, { 32929, 10, -4 }, { -457, 10, -2 }, { -23591, 10, -4 }, { -45865, 10, -4 }, { -34965, 10, -4 }, { 13126, 10, -4 }, { 49545, 10, -4 }, { 753, 10, -3 }, { 11484, 10, -4 }, { 25184, 10, -4 }, { -12165, 10, -4 }, { 39801, 10, -4 }, { -54247, 10, -4 }, { -15126, 10, -4 }, { -54637, 10, -4 }, { -35272, 10, -4 }, { 13653, 10, -4 }, { 15896, 10, -4 }, { 2873, 10, -4 }, { 55336, 10, -4 }, { 567, 10, -2 }, { 4427, 10, -3 } }, y { { -17929, 10, -4 }, { 13826, 10, -4 }, { 15831, 10, -4 }, { -624, 10, -3 }, { -17112, 10, -4 }, { -1912, 10, -4 }, { 2713, 10, -4 }, { -17349, 10, -4 }, { -7033, 10, -4 }, { 4048, 10, -4 }, { -28827, 10, -4 }, { 5051, 10, -4 }, { -1611, 10, -3 }, { -28717, 10, -4 }, { -5029, 10, -4 }, { 5991, 10, -4 }, { 15712, 10, -4 }, { 18815, 10, -4 }, { 23633, 10, -4 }, { 24547, 10, -4 }, { 16091, 10, -4 }, { -7736, 10, -4 }, { -38432, 10, -4 }, { -23892, 10, -4 }, { -38437, 10, -4 }, { -4919, 10, -4 }, { 2295, 10, -4 }, { 19576, 10, -4 }, { 25096, 10, -4 }, { 33636, 10, -4 }, { 31537, 10, -4 }, { 29855, 10, -4 }, { 20791, 10, -4 }, { 25348, 10, -4 }, { 7812, 10, -4 }, { 1649, 10, -3 } }, z { { -7439, 10, -4 }, { -18698, 10, -4 }, { 2143, 10, -4 }, { 6249, 10, -4 }, { -479, 10, -4 }, { -1893, 10, -4 }, { 5272, 10, -4 }, { -36, 10, -4 }, { -10092, 10, -4 }, { -9249, 10, -4 }, { -1367, 10, -4 }, { 1207, 10, -4 }, { 9978, 10, -4 }, { -1151, 10, -4 }, { 10821, 10, -4 }, { -3746, 10, -4 }, { 10765, 10, -4 }, { 1792, 10, -4 }, { 8957, 10, -4 }, { -16166, 10, -4 }, { 13132, 10, -4 }, { -18354, 10, -4 }, { -2087, 10, -4 }, { 17542, 10, -4 }, { -2179, 10, -4 }, { 1921, 10, -3 }, { -9329, 10, -4 }, { 1637, 10, -3 }, { 473, 10, -4 }, { 1319, 10, -3 }, { -24557, 10, -4 }, { -7003, 10, -4 }, { -15374, 10, -4 }, { 12304, 10, -4 }, { 12647, 10, -4 }, { 22723, 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 "0289582F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 768368, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30522, 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 { "10382601 240 18113612344815589738", "10498660 4 18273497875017339073", "10646746 165 18343585157235127826", "11370993 70 18413385436426158377", "11640471 11 18408608075572778255", "12173636 292 18342458128089717727", "12633257 1 18267007385201704840", "12788726 201 17830187048925391319", "13140716 1 18336829671663098579", "13583140 156 17240487983782000947", "13965767 371 18189611653320562328", "14739800 52 17984114202053663336", "14767858 380 18199728363672876647", "15003188 8 18261663792687097845", "15209294 21 18337943610697347322", "17492 89 18411138017880892503", "17810953 82 18122914122966199153", "1798214 55 18412269410812386593", "192875 21 18192141822638399095", "20715895 44 18047462328164964309", "20739085 24 18041275483540696006", "21665062 11 18040720216787745630", "21864079 5 18411703183778111755", "22749437 52 18411703145313050313", "235170 7 15195275409539015313", "23557571 272 17916868053054550031", "23559900 14 17917148269780085238", "3472631 163 17988641861750526633", "38570 142 17315102045523388068", "469060 322 18195264410598679691", "474 4 18261116214743089699", "5048184 11 18412550890063147545", "5104073 3 18336268942703369275", "513202 73 17170370946405279898", "6328613 192 18336273409954562196", "7064713 232 18410846672994709784", "7808743 9 18270676588383841800", "9981440 41 18411412951178962706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4193, 10, -1 }, { 901, 10, -2 }, { 327, 10, -2 }, { 131, 10, -2 }, { 74, 10, -2 }, { 75, 10, -2 }, { -31, 10, -2 }, { -604, 10, -2 }, { 195, 10, -2 }, { 43, 10, -2 }, { -14, 10, -2 }, { -91, 10, -2 }, { -67, 10, -2 }, { -96, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 899606, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2337, 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 "2012.02.08" }, value ivec { 2, 17, 26, 25, 23, 12, 20, 7, 8, 24, 35, 29, 1, 4, 28, 10, 15, 3, 27, 22, 36, 37, 16, 6, 30, 31, 19, 5, 13, 34, 32, 21, 18, 11, 33, 14, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 0.08", "11 -0.18", "12 0.08", "13 -0.15", "14 -0.11", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "4 -0.57", "5 0.03", "6 0.04", "7 0.23", "8 0.33", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 1 4 6 7 8 rings", "6 5 9 10 12 13 15 rings", "6 6 7 16 17 18 19 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 1 } } }