PC-Compounds ::= { { id { id cid 54766079 }, 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 }, element { s, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 15, 18, 17, 21, 12, 17, 7, 12, 24, 15, 20, 10, 11, 12, 15, 16, 13, 14, 17, 13, 25, 14, 26, 27, 28, 19, 29, 22, 30, 31, 20, 32, 33, 23, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -38622, 10, -4 }, { 56825, 10, -4 }, { -15564, 10, -4 }, { 53811, 10, -4 }, { -5414, 10, -4 }, { -52303, 10, -4 }, { 8101, 10, -4 }, { -29455, 10, -4 }, { 3513, 10, -3 }, { 17442, 10, -4 }, { 12274, 10, -4 }, { -16135, 10, -4 }, { 30957, 10, -4 }, { 25789, 10, -4 }, { -40141, 10, -4 }, { -31374, 10, -4 }, { 49219, 10, -4 }, { -55235, 10, -4 }, { -43746, 10, -4 }, { -53794, 10, -4 }, { 70919, 10, -4 }, { -5624, 10, -3 }, { 77556, 10, -4 }, { -7643, 10, -4 }, { 14325, 10, -4 }, { 5666, 10, -4 }, { 37872, 10, -4 }, { 28841, 10, -4 }, { -23361, 10, -4 }, { -62652, 10, -4 }, { -57424, 10, -4 }, { -45476, 10, -4 }, { -63628, 10, -4 }, { 74962, 10, -4 }, { 72741, 10, -4 }, { -66305, 10, -4 }, { -54377, 10, -4 }, { -49151, 10, -4 }, { 73466, 10, -4 }, { 75649, 10, -4 }, { 88361, 10, -4 } }, y { { 17441, 10, -4 }, { -743, 10, -4 }, { 5383, 10, -4 }, { 13649, 10, -4 }, { -7258, 10, -4 }, { -5269, 10, -4 }, { -4015, 10, -4 }, { -812, 10, -3 }, { 2448, 10, -4 }, { -9745, 10, -4 }, { 4946, 10, -4 }, { -2554, 10, -4 }, { -6515, 10, -4 }, { 8177, 10, -4 }, { -33, 10, -3 }, { -21863, 10, -4 }, { 582, 10, -3 }, { 22049, 10, -4 }, { -2732, 10, -3 }, { -18671, 10, -4 }, { 1764, 10, -4 }, { 37063, 10, -4 }, { -6337, 10, -4 }, { -13851, 10, -4 }, { -16746, 10, -4 }, { 9793, 10, -4 }, { -11218, 10, -4 }, { 1518, 10, -3 }, { -2845, 10, -3 }, { 18878, 10, -4 }, { 17072, 10, -4 }, { -38002, 10, -4 }, { -22423, 10, -4 }, { -1144, 10, -4 }, { 12439, 10, -4 }, { 39726, 10, -4 }, { 42444, 10, -4 }, { 4064, 10, -3 }, { -3663, 10, -4 }, { -17024, 10, -4 }, { -4657, 10, -4 } }, z { { 2367, 10, -4 }, { 5342, 10, -4 }, { -16076, 10, -4 }, { -1237, 10, -3 }, { 956, 10, -4 }, { 417, 10, -3 }, { -249, 10, -4 }, { -3197, 10, -4 }, { -2672, 10, -4 }, { 8381, 10, -4 }, { -10091, 10, -4 }, { -6745, 10, -4 }, { 7169, 10, -4 }, { -11301, 10, -4 }, { 94, 10, -3 }, { -4075, 10, -4 }, { -3947, 10, -4 }, { 7996, 10, -4 }, { -836, 10, -4 }, { 3195, 10, -4 }, { 5101, 10, -4 }, { 991, 10, -3 }, { 16032, 10, -4 }, { 8385, 10, -4 }, { 16092, 10, -4 }, { -17137, 10, -4 }, { 14102, 10, -4 }, { -19034, 10, -4 }, { -7318, 10, -4 }, { 591, 10, -4 }, { 17501, 10, -4 }, { -1459, 10, -4 }, { 5829, 10, -4 }, { -4657, 10, -4 }, { 6758, 10, -4 }, { 13306, 10, -4 }, { 553, 10, -4 }, { 17456, 10, -4 }, { 25831, 10, -4 }, { 14603, 10, -4 }, { 16134, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0343A9FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 66053, 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 { 35522, 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 { "10 15 17632292436932469578", "10595046 47 18336549425083652382", "10912923 1 18113897182271391594", "11135609 201 17700708268519717937", "11315181 36 18260828232785144719", "12091667 2 17917705820558273214", "12107183 9 18048314440643165467", "12166972 35 17749105626099296212", "12236239 1 18187083991915194382", "12390115 104 18201171949288545377", "12616971 3 17313111855718844460", "13073987 5 18411419501098741666", "13167372 99 18409731764204648040", "13583140 156 17632573855768871135", "13862211 1 17530955904909256074", "14251764 18 18040432231489764836", "14849402 71 18116438227354893924", "15183329 4 17749104517976640954", "15716309 27 17894627080381980094", "1577012 14 18187370935071263620", "15778101 99 18341054029976047633", "17093844 174 17917986183170115699", "17844677 252 18270967954496440840", "18927931 339 15140676969159807759", "21033648 29 17275094029475354689", "21065198 48 18334575728998037251", "21130935 74 18408880742537306202", "21150785 3 10447919586461496184", "21267235 1 17603585261472110606", "21756936 100 18201432546249908101", "23035841 295 18187643639292316818", "23081809 10 18040721398341517724", "23402539 116 18259980509003852518", "23522609 53 17823723956595382060", "23536379 177 18411699898623905138", "23559900 14 18044651147346245381", "23569943 247 17024008399227385730", "249057 25 18114750433312078388", "3663271 9 18335136518883537328", "5104073 3 18260544511250505474", "58260988 114 16516265041012195675", "6327066 14 18265332799514172493", "7808743 9 18340208492939737897", "9996256 80 18113896078987159230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44961, 10, -2 }, { 1891, 10, -2 }, { 262, 10, -2 }, { 117, 10, -2 }, { 2288, 10, -2 }, { 121, 10, -2 }, { -6, 10, -2 }, { 414, 10, -2 }, { 688, 10, -2 }, { -771, 10, -2 }, { 61, 10, -2 }, { 113, 10, -2 }, { 25, 10, -2 }, { -212, 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 { 931156, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2582, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 12, 37, 20, 31, 38, 5, 15, 19, 33, 27, 13, 36, 32, 23, 34, 22, 3, 40, 18, 7, 8, 16, 25, 30, 28, 39, 6, 14, 21, 35, 9, 2, 4, 29, 24, 10, 17, 11 } } } } }, 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 -0.33", "10 -0.15", "11 -0.15", "12 0.54", "13 -0.15", "14 -0.15", "15 0.41", "16 -0.15", "17 0.63", "18 0.23", "19 -0.15", "2 -0.43", "20 0.16", "21 0.28", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "32 0.15", "33 0.15", "4 -0.57", "5 -0.55", "6 -0.62", "7 0.12", "8 0.09", "9 0.09" } }, { 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 { 8, 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 { "7", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 6 8 15 16 19 20 rings", "6 7 9 10 11 13 14 rings" } } }, count { heavy-atom 23, 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 4 } } }