PC-Compounds ::= { { id { id cid 153999 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35 }, aid2 { 8, 22, 24, 26, 10, 12, 17, 19, 21, 23, 15, 32, 33, 24, 26, 51, 9, 15, 36, 10, 37, 38, 39, 40, 13, 14, 17, 13, 25, 27, 18, 24, 41, 42, 18, 20, 23, 43, 26, 22, 44, 45, 21, 28, 29, 46, 47, 48, 30, 49, 31, 50, 34, 52, 35, 53, 31, 54, 55, 56, 57, 58, 59, 60, 61, 35, 62, 63 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 15, below 36, parity clockwise, type tetrahedral } }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 23273, 10, -4 }, { -3993, 10, -3 }, { -42891, 10, -4 }, { 7646, 10, -4 }, { 2656, 10, -4 }, { 4958, 10, -3 }, { -45074, 10, -4 }, { 3446, 10, -3 }, { 31644, 10, -4 }, { 21637, 10, -4 }, { -13126, 10, -4 }, { 33, 10, -3 }, { -1281, 10, -3 }, { -24125, 10, -4 }, { 37875, 10, -4 }, { -14861, 10, -4 }, { -458, 10, -4 }, { -24888, 10, -4 }, { 14074, 10, -4 }, { -10316, 10, -4 }, { 619, 10, -4 }, { 26224, 10, -4 }, { -7165, 10, -4 }, { -37162, 10, -4 }, { 4142, 10, -4 }, { -38536, 10, -4 }, { -22376, 10, -4 }, { -14079, 10, -4 }, { 7685, 10, -4 }, { -5558, 10, -4 }, { -18633, 10, -4 }, { 61218, 10, -4 }, { 52482, 10, -4 }, { -7129, 10, -4 }, { 3574, 10, -4 }, { 42717, 10, -4 }, { 28257, 10, -4 }, { 41118, 10, -4 }, { 23306, 10, -4 }, { 23063, 10, -4 }, { 39757, 10, -4 }, { 29214, 10, -4 }, { 3499, 10, -4 }, { 1101, 10, -3 }, { 16279, 10, -4 }, { 2888, 10, -3 }, { 34657, 10, -4 }, { -733, 10, -3 }, { 14339, 10, -4 }, { -32629, 10, -4 }, { -54669, 10, -4 }, { -22304, 10, -4 }, { 16172, 10, -4 }, { -2818, 10, -4 }, { -2602, 10, -3 }, { 60541, 10, -4 }, { 6287, 10, -3 }, { 70293, 10, -4 }, { 43918, 10, -4 }, { 60923, 10, -4 }, { 54858, 10, -4 }, { -10097, 10, -4 }, { 8893, 10, -4 } }, y { { -175, 10, -4 }, { 1989, 10, -3 }, { -23521, 10, -4 }, { 2216, 10, -3 }, { -19958, 10, -4 }, { 2833, 10, -4 }, { -2047, 10, -4 }, { 5403, 10, -4 }, { 20237, 10, -4 }, { 23288, 10, -4 }, { 14266, 10, -4 }, { 31754, 10, -4 }, { 26992, 10, -4 }, { 5302, 10, -4 }, { -2657, 10, -4 }, { -15349, 10, -4 }, { 11701, 10, -4 }, { -7546, 10, -4 }, { -17323, 10, -4 }, { -28501, 10, -4 }, { -3121, 10, -3 }, { -12614, 10, -4 }, { -10744, 10, -4 }, { 9031, 10, -4 }, { 44159, 10, -4 }, { -12443, 10, -4 }, { 34863, 10, -4 }, { -38254, 10, -4 }, { -43323, 10, -4 }, { 51794, 10, -4 }, { 47218, 10, -4 }, { 2567, 10, -4 }, { -4548, 10, -4 }, { -50376, 10, -4 }, { -52868, 10, -4 }, { 5249, 10, -4 }, { 25119, 10, -4 }, { 25063, 10, -4 }, { 17233, 10, -4 }, { 33679, 10, -4 }, { -13143, 10, -4 }, { -3006, 10, -4 }, { 3238, 10, -4 }, { -9663, 10, -4 }, { -26508, 10, -4 }, { -20228, 10, -4 }, { -11231, 10, -4 }, { -1342, 10, -4 }, { 47786, 10, -4 }, { 31438, 10, -4 }, { -2469, 10, -4 }, { -36469, 10, -4 }, { -45278, 10, -4 }, { 61416, 10, -4 }, { 53276, 10, -4 }, { 10033, 10, -4 }, { -7318, 10, -4 }, { 5247, 10, -4 }, { -4139, 10, -4 }, { -14, 10, -4 }, { -1507, 10, -3 }, { -57882, 10, -4 }, { -62322, 10, -4 } }, z { { -11423, 10, -4 }, { 1673, 10, -3 }, { 2422, 10, -4 }, { 6193, 10, -4 }, { -17234, 10, -4 }, { 14735, 10, -4 }, { 11014, 10, -4 }, { -445, 10, -3 }, { -1319, 10, -4 }, { 992, 10, -3 }, { 4935, 10, -4 }, { -539, 10, -4 }, { -1501, 10, -4 }, { 5958, 10, -4 }, { 8074, 10, -4 }, { -4377, 10, -4 }, { 9752, 10, -4 }, { 1998, 10, -4 }, { -25862, 10, -4 }, { -1172, 10, -4 }, { -9533, 10, -4 }, { -1789, 10, -3 }, { -14836, 10, -4 }, { 11926, 10, -4 }, { -5914, 10, -4 }, { 5058, 10, -4 }, { -8286, 10, -4 }, { 8328, 10, -4 }, { -8888, 10, -4 }, { -12455, 10, -4 }, { -13659, 10, -4 }, { 5836, 10, -4 }, { 27056, 10, -4 }, { 8961, 10, -4 }, { 442, 10, -4 }, { -11653, 10, -4 }, { -10547, 10, -4 }, { 1387, 10, -4 }, { 18873, 10, -4 }, { 13158, 10, -4 }, { 5494, 10, -4 }, { 14785, 10, -4 }, { 15222, 10, -4 }, { -3308, 10, -3 }, { -31395, 10, -4 }, { -1051, 10, -3 }, { -24748, 10, -4 }, { -20205, 10, -4 }, { -5113, 10, -4 }, { -938, 10, -3 }, { 14255, 10, -4 }, { 15195, 10, -4 }, { -15362, 10, -4 }, { -16701, 10, -4 }, { -18836, 10, -4 }, { -2128, 10, -4 }, { 1396, 10, -4 }, { 11387, 10, -4 }, { 3388, 10, -3 }, { 3237, 10, -3 }, { 25113, 10, -4 }, { 16236, 10, -4 }, { 1115, 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 "0002598F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 818301, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61075, 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 { "10032420 55 17762652527906805294", "10674148 151 15320318812401418709", "10930396 42 17980439590790308248", "12422481 6 18272653428749631400", "12633257 1 18338515373591844138", "12788726 201 18187094966042218052", "13140716 1 18270128919713095161", "13402501 40 18059871532175005910", "13726171 33 17622480493740181760", "14725015 67 18412256237994917066", "14856354 85 18337388374911858886", "16110190 28 18269552918019154640", "16728300 4 17824521024957554482", "20691752 17 18268169611836629839", "20764821 26 18337685109089759949", "238918 7 18271236106721794172", "3298306 158 17909251491475280704", "352729 6 17623867016672816895", "484989 97 17181674875037567725", "5265222 85 18265900160340360756", "57527358 35 15575006112598843111", "6669772 16 17689416201374433285" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68275, 10, -2 }, { 789, 10, -2 }, { 775, 10, -2 }, { 183, 10, -2 }, { 257, 10, -2 }, { 635, 10, -2 }, { 17, 10, -2 }, { -214, 10, -2 }, { 193, 10, -2 }, { -417, 10, -2 }, { -492, 10, -2 }, { -73, 10, -2 }, { 107, 10, -2 }, { 167, 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 { 1525635, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3645, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 2, 14, 13, 7, 3, 6, 15, 4, 10, 16, 12, 9, 11, 5, 8, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.56", "10 0.26", "11 -0.05", "12 -0.15", "14 0.06", "15 0.27", "16 -0.05", "17 -0.3", "18 0.06", "19 0.26", "2 -0.57", "21 -0.15", "22 0.28", "23 -0.3", "24 0.62", "25 -0.15", "26 0.62", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.27", "33 0.27", "34 -0.15", "35 -0.15", "4 0.05", "43 0.15", "48 0.15", "49 0.15", "5 0.05", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.81", "62 0.15", "63 0.15", "7 -0.49", "8 0.28" } }, { 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 { 34, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 cation", "1 7 donor", "5 4 11 12 13 17 rings", "5 5 16 20 21 23 rings", "5 7 14 18 24 26 rings", "6 12 13 25 27 30 31 rings", "6 20 21 28 29 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }