PC-Compounds ::= { { id { id cid 4469805 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 10, 17, 15, 20, 11, 12, 8, 9, 14, 7, 9, 10, 8, 11, 12, 13, 24, 25, 15, 16, 26, 27, 28, 29, 30, 31, 16, 32, 18, 19, 21, 33, 22, 34, 35, 36, 37, 23, 38, 23, 39, 40 }, order { single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -19465, 10, -4 }, { 27508, 10, -4 }, { 3142, 10, -4 }, { 46627, 10, -4 }, { 19863, 10, -4 }, { 157, 10, -3 }, { 1236, 10, -3 }, { 23525, 10, -4 }, { 6497, 10, -4 }, { -12392, 10, -4 }, { 12834, 10, -4 }, { 36528, 10, -4 }, { -401, 10, -4 }, { 28616, 10, -4 }, { 26387, 10, -4 }, { 37191, 10, -4 }, { -32584, 10, -4 }, { -38307, 10, -4 }, { -40096, 10, -4 }, { 25018, 10, -4 }, { -51683, 10, -4 }, { -53473, 10, -4 }, { -59265, 10, -4 }, { -16901, 10, -4 }, { -12439, 10, -4 }, { 8, 10, -2 }, { 3517, 10, -4 }, { -11162, 10, -4 }, { 32075, 10, -4 }, { 37052, 10, -4 }, { 23492, 10, -4 }, { 46852, 10, -4 }, { -33074, 10, -4 }, { -35626, 10, -4 }, { 25761, 10, -4 }, { 14934, 10, -4 }, { 32459, 10, -4 }, { -56209, 10, -4 }, { -59378, 10, -4 }, { -69681, 10, -4 } }, y { { 435, 10, -3 }, { -33025, 10, -4 }, { -20144, 10, -4 }, { 9078, 10, -4 }, { 21626, 10, -4 }, { 10172, 10, -4 }, { 1088, 10, -4 }, { 8454, 10, -4 }, { 22787, 10, -4 }, { 6863, 10, -4 }, { -13274, 10, -4 }, { 2799, 10, -4 }, { 3587, 10, -3 }, { 32684, 10, -4 }, { -19309, 10, -4 }, { -12028, 10, -4 }, { 655, 10, -4 }, { -462, 10, -4 }, { -1949, 10, -4 }, { -39461, 10, -4 }, { -4221, 10, -4 }, { -5709, 10, -4 }, { -6844, 10, -4 }, { 15264, 10, -4 }, { -1968, 10, -4 }, { 4095, 10, -3 }, { 42333, 10, -4 }, { 34821, 10, -4 }, { 31359, 10, -4 }, { 32556, 10, -4 }, { 42264, 10, -4 }, { -167, 10, -2 }, { 1454, 10, -4 }, { -1075, 10, -4 }, { -50263, 10, -4 }, { -37293, 10, -4 }, { -36654, 10, -4 }, { -5098, 10, -4 }, { -7751, 10, -4 }, { -9769, 10, -4 } }, z { { 4145, 10, -4 }, { -367, 10, -3 }, { -7662, 10, -4 }, { 5553, 10, -4 }, { 99, 10, -3 }, { -4466, 10, -4 }, { -3104, 10, -4 }, { 27, 10, -3 }, { -1879, 10, -4 }, { -7987, 10, -4 }, { -4679, 10, -4 }, { 2534, 10, -4 }, { -1883, 10, -4 }, { 4258, 10, -4 }, { -2332, 10, -4 }, { 953, 10, -4 }, { 2939, 10, -4 }, { -9693, 10, -4 }, { 14355, 10, -4 }, { 8664, 10, -4 }, { -10921, 10, -4 }, { 13126, 10, -4 }, { 487, 10, -4 }, { -13413, 10, -4 }, { -14479, 10, -4 }, { 7745, 10, -4 }, { -9806, 10, -4 }, { -3555, 10, -4 }, { 14543, 10, -4 }, { -2696, 10, -4 }, { 3355, 10, -4 }, { 2571, 10, -4 }, { -1899, 10, -3 }, { 24217, 10, -4 }, { 7083, 10, -4 }, { 12359, 10, -4 }, { 16202, 10, -4 }, { -20756, 10, -4 }, { 2201, 10, -3 }, { -469, 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 "0044342D00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 630783, 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 { 40688, 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 18195808458142873022", "1100329 8 18269269248218852488", "114674 6 18260270724255302722", "11595378 159 16630252424569242411", "11796584 16 17022615356280160499", "12107183 9 17910967837942949697", "12236239 1 17561083631237211165", "12553582 1 18340765944849632878", "12596602 18 17346880078527463947", "13140716 1 18195799885566965584", "13533116 47 18412269450163522211", "13544653 18 18334861563239693079", "13955234 65 18340206383635704361", "14386348 63 17967254200231873731", "14790565 3 18049163560194552516", "14844126 61 16893422473433791290", "14863182 85 18410019836129709110", "15475509 84 17700983132465476664", "17138139 8 17197954673510319135", "1813 80 18129395807940076327", "20028762 73 18129377270846097590", "20511986 3 17774990315733696953", "20645477 70 18334288807944701477", "20739085 24 18271818864742670447", "21033650 10 15792859884592744133", "21197605 99 18050013482688299515", "221490 88 18265613170008333782", "22224240 67 18271516611431626136", "23557571 272 17313375713288469821", "23559900 14 17821453464972623999", "23845131 108 17978503462060690626", "239999 70 17676768772427893497", "2748010 2 18053649284399664908", "3178227 256 18337678606809739544", "33824 294 18410290315773772706", "3421961 26 18410012122019986625", "345986 75 17987796302684726483", "465052 167 18040147440270956792", "474 4 18270398429069304577", "5104073 3 18268708307824823249", "5309563 4 18266459802251650943", "58807428 26 18197475515665637848" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44487, 10, -2 }, { 1066, 10, -2 }, { 381, 10, -2 }, { 102, 10, -2 }, { 1538, 10, -2 }, { 44, 10, -2 }, { 12, 10, -2 }, { 341, 10, -2 }, { 175, 10, -2 }, { -575, 10, -2 }, { 38, 10, -2 }, { 108, 10, -2 }, { 2, 10, -1 }, { 32, 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 { 972627, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2432, 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 { 4, 46, 25, 24, 14, 42, 23, 26, 37, 41, 15, 32, 34, 30, 47, 27, 40, 3, 29, 19, 6, 33, 21, 31, 13, 28, 5, 43, 20, 7, 17, 22, 10, 9, 35, 18, 44, 36, 8, 45, 12, 16, 39, 38, 11, 1, 2 } } } } }, 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 -0.36", "10 0.46", "11 0.64", "12 0.64", "13 0.18", "14 0.26", "15 0.09", "16 -0.14", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 0.05", "6 -0.18", "7 -0.09", "8 -0.24", "9 -0.33" } }, { 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 { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "5 5 6 7 8 9 rings", "6 17 18 19 21 22 23 rings", "6 7 8 11 12 15 16 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 1 } } }