PC-Compounds ::= { { id { id cid 5081 }, 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 }, element { o, o, o, n, n, n, n, n, n, 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 }, charge { { aid 8, value 1 }, { aid 9, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 15, 22, 23, 22, 10, 12, 16, 11, 15, 19, 14, 16, 8, 20, 9, 11, 14, 25, 26, 13, 17, 15, 18, 22, 27, 21, 28, 20, 29, 30, 31, 32, 21, 33, 24, 34, 35, 36, 37, 38 }, order { double, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -16569, 10, -4 }, { 48142, 10, -4 }, { 3841, 10, -3 }, { 3253, 10, -4 }, { 1481, 10, -4 }, { 23722, 10, -4 }, { -5286, 10, -3 }, { -57376, 10, -4 }, { -61563, 10, -4 }, { 12144, 10, -4 }, { 7814, 10, -4 }, { -10853, 10, -4 }, { -17327, 10, -4 }, { 2461, 10, -3 }, { -10747, 10, -4 }, { 10844, 10, -4 }, { -18547, 10, -4 }, { -31392, 10, -4 }, { 8371, 10, -4 }, { -38894, 10, -4 }, { -32479, 10, -4 }, { 37164, 10, -4 }, { 61027, 10, -4 }, { 71626, 10, -4 }, { 15934, 10, -4 }, { 462, 10, -4 }, { 6578, 10, -4 }, { -13959, 10, -4 }, { -36644, 10, -4 }, { 8957, 10, -4 }, { 1846, 10, -3 }, { 3142, 10, -4 }, { -38215, 10, -4 }, { 6142, 10, -3 }, { 62706, 10, -4 }, { 81619, 10, -4 }, { 71216, 10, -4 }, { 6995, 10, -3 } }, y { { -26741, 10, -4 }, { 7197, 10, -4 }, { -11081, 10, -4 }, { 8329, 10, -4 }, { -21479, 10, -4 }, { 16963, 10, -4 }, { 5282, 10, -4 }, { 5387, 10, -4 }, { 5477, 10, -4 }, { -417, 10, -4 }, { -12409, 10, -4 }, { 7026, 10, -4 }, { -5504, 10, -4 }, { 5027, 10, -4 }, { -18757, 10, -4 }, { 18812, 10, -4 }, { 18797, 10, -4 }, { -5863, 10, -4 }, { -34056, 10, -4 }, { 5889, 10, -4 }, { 18198, 10, -4 }, { -423, 10, -4 }, { 2323, 10, -4 }, { 12024, 10, -4 }, { -17553, 10, -4 }, { -9658, 10, -4 }, { 27392, 10, -4 }, { 2865, 10, -3 }, { -15403, 10, -4 }, { -39734, 10, -4 }, { -31866, 10, -4 }, { -40057, 10, -4 }, { 27432, 10, -4 }, { 1458, 10, -4 }, { -7523, 10, -4 }, { 86, 10, -2 }, { 13134, 10, -4 }, { 21966, 10, -4 } }, z { { -13065, 10, -4 }, { 978, 10, -4 }, { 10815, 10, -4 }, { -3461, 10, -4 }, { 448, 10, -4 }, { -6308, 10, -4 }, { -2696, 10, -4 }, { 8963, 10, -4 }, { 19581, 10, -4 }, { 2414, 10, -4 }, { 9856, 10, -4 }, { -376, 10, -3 }, { -357, 10, -3 }, { 279, 10, -4 }, { -5694, 10, -4 }, { -819, 10, -3 }, { -401, 10, -3 }, { -3186, 10, -4 }, { -2164, 10, -4 }, { -3113, 10, -4 }, { -3633, 10, -4 }, { 45, 10, -2 }, { 4893, 10, -4 }, { 126, 10, -4 }, { 15034, 10, -4 }, { 17519, 10, -4 }, { -13212, 10, -4 }, { -4079, 10, -4 }, { -3092, 10, -4 }, { 7167, 10, -4 }, { -5783, 10, -4 }, { -9652, 10, -4 }, { -3661, 10, -4 }, { 15806, 10, -4 }, { 394, 10, -4 }, { 2955, 10, -4 }, { -1076, 10, -3 }, { 4398, 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 "000013D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 65149, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30499, 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 { "10165383 225 18273497866696468945", "10411042 1 17689430907416723366", "10493431 412 18411415107420654510", "1100329 8 18338796839604067361", "11578080 2 13972593177894923096", "12236239 1 17967808354176675300", "12390115 104 18129388111285432560", "12592029 89 18337114475386883811", "12788726 201 17703508792774397392", "12838862 33 18265592382024255925", "13140716 1 18265616657495462697", "13533116 47 17489590005360848462", "13540713 4 17973729078453317493", "13583140 156 17168131326955198391", "13914758 101 14404914557229698346", "14341114 176 18113622252988416003", "14790565 3 18410295791810128652", "14955137 171 18334304153641355912", "15042514 8 18265332983638213663", "15196674 1 18263074427429216260", "15849732 13 18040154020129283756", "1813 80 16950566520039121846", "19141452 34 18341890827133855022", "19591789 44 18194114110608139846", "20261772 1 18408882940858317633", "21267235 1 18187368697303364944", "22182313 1 18120086191727586247", "22224240 67 18412545418722971697", "23402539 116 18271798060052957564", "23558518 356 17829891284407195174", "23559900 14 18059003008473812248", "25147074 1 18191309475198702948", "2748010 2 17833253243225622623", "3178227 256 18334024899231582401", "335352 9 18409726296072821396", "34934 24 18187919600042274266", "350125 39 18408038524349919380", "465052 167 17676493825869713345", "5104073 3 18192139607052648088", "5265222 85 18268435810200166436", "5385378 56 18271532991709288882", "59755656 520 17846498127818518847", "6669772 16 18202285762751827046", "7226269 152 17917994983568921328" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44641, 10, -2 }, { 1279, 10, -2 }, { 259, 10, -2 }, { 101, 10, -2 }, { 796, 10, -2 }, { 208, 10, -2 }, { -27, 10, -2 }, { -615, 10, -2 }, { -439, 10, -2 }, { -9, 10, -2 }, { 72, 10, -2 }, { -93, 10, -2 }, { 1, 10, -1 }, { -71, 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 { 970891, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2445, 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, 11, 19, 12, 20, 6, 15, 16, 9, 3, 17, 18, 13, 4, 8, 10, 7, 5, 14, 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 { "27", "1 -0.57", "10 -0.33", "11 0.48", "12 -0.02", "13 0.09", "14 0.14", "15 0.54", "16 0.04", "17 -0.15", "18 -0.15", "19 0.3", "2 -0.43", "20 0.18", "21 -0.15", "22 0.81", "23 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "33 0.15", "4 0.33", "5 -0.66", "6 -0.57", "7 -0.5", "8 0.69", "9 -0.37" } }, { 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 { 44, 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 { "6", "1 1 acceptor", "1 3 acceptor", "3 4 6 16 cation", "5 4 6 10 14 16 rings", "6 12 13 17 18 20 21 rings", "7 4 5 10 11 12 13 15 rings" } } }, count { heavy-atom 24, 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 } } }