PC-Compounds ::= { { id { id cid 131204 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 7, 27, 8, 30, 11, 14, 33, 11, 12, 24, 7, 8, 9, 10, 11, 15, 16, 17, 18, 19, 20, 21, 22, 23, 13, 25, 26, 14, 28, 29, 31, 32 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 11, bottom 6, below 15, parity counterclockwise, 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 }, conformers { { x { { 11437, 10, -4 }, { 32891, 10, -4 }, { -2801, 10, -4 }, { -50648, 10, -4 }, { -994, 10, -3 }, { 22639, 10, -4 }, { 9239, 10, -4 }, { 20633, 10, -4 }, { 32753, 10, -4 }, { 28706, 10, -4 }, { -174, 10, -3 }, { -20878, 10, -4 }, { -3398, 10, -3 }, { -38311, 10, -4 }, { 5553, 10, -4 }, { 13495, 10, -4 }, { 16907, 10, -4 }, { 34692, 10, -4 }, { 42404, 10, -4 }, { 28993, 10, -4 }, { 3852, 10, -3 }, { 30313, 10, -4 }, { 22311, 10, -4 }, { -8291, 10, -4 }, { -21856, 10, -4 }, { -1832, 10, -3 }, { 13154, 10, -4 }, { -33087, 10, -4 }, { -41847, 10, -4 }, { 34692, 10, -4 }, { -39689, 10, -4 }, { -31024, 10, -4 }, { -57211, 10, -4 } }, y { { -22261, 10, -4 }, { 21521, 10, -4 }, { -11191, 10, -4 }, { -2478, 10, -4 }, { 535, 10, -3 }, { -675, 10, -4 }, { -8193, 10, -4 }, { 14669, 10, -4 }, { -4776, 10, -4 }, { -465, 10, -3 }, { -5078, 10, -4 }, { 10294, 10, -4 }, { 3094, 10, -4 }, { 4371, 10, -4 }, { -5996, 10, -4 }, { 18143, 10, -4 }, { 17733, 10, -4 }, { -15559, 10, -4 }, { 242, 10, -4 }, { -217, 10, -3 }, { -19, 10, -4 }, { -15446, 10, -4 }, { -1516, 10, -4 }, { 9825, 10, -4 }, { 20996, 10, -4 }, { 917, 10, -3 }, { -24755, 10, -4 }, { -7545, 10, -4 }, { 707, 10, -3 }, { 21206, 10, -4 }, { 14842, 10, -4 }, { -164, 10, -4 }, { 1799, 10, -4 } }, z { { -448, 10, -3 }, { -77, 10, -3 }, { 15659, 10, -4 }, { -10108, 10, -4 }, { 1038, 10, -4 }, { -2554, 10, -4 }, { -5106, 10, -4 }, { -3104, 10, -4 }, { -13525, 10, -4 }, { 11051, 10, -4 }, { 5043, 10, -4 }, { 9079, 10, -4 }, { 6165, 10, -4 }, { -839, 10, -3 }, { -15196, 10, -4 }, { 4427, 10, -4 }, { -12937, 10, -4 }, { -13403, 10, -4 }, { -12201, 10, -4 }, { -23483, 10, -4 }, { 12586, 10, -4 }, { 11881, 10, -4 }, { 19367, 10, -4 }, { -7929, 10, -4 }, { 6973, 10, -4 }, { 19671, 10, -4 }, { 475, 10, -3 }, { 8701, 10, -4 }, { 12693, 10, -4 }, { 8775, 10, -4 }, { -11267, 10, -4 }, { -1517, 10, -3 }, { -4345, 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 "0002008400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 233404, 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 { 4568, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11543360 7 18060702810020372933", "12138202 97 17968676989310350219", "124424 183 17458347403293853648", "12500047 106 16298677160603025307", "12932764 1 17822023011731957443", "13675066 3 9799694788107356599", "13705890 14 16343707590926194364", "13922767 16 17749665208059437104", "14251717 144 18342454850539047261", "14252887 29 11527946746557923308", "15775835 57 17168152234075357979", "16945 1 18338526239616022874", "18186145 218 18260839193431083249", "18915474 69 17632571673988483359", "19422 9 17203618055756199045", "20606313 2 18408882949200793589", "21499 59 18339926020907842981", "21524375 3 18410012182392329768", "21639500 275 18410007753991092109", "22096605 113 18410293622777193449", "22892500 29 17676482848001817980", "23402539 116 18200875067541424736", "23402655 69 18199194996742299269", "23557571 272 17274533214052439129", "23598291 2 17699017180052648071", "2748010 2 18121241988943947712", "3060560 45 18412267216205691046", "3248919 1 18340774749716855195", "3286 77 18187355485467036932", "53428517 58 18272650160369124487", "548570 60 17022618680706225109", "581208 293 18272087184245024701", "633830 44 18339375088600073873", "7832392 63 17839474288452981177" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25966, 10, -2 }, { 753, 10, -2 }, { 16, 10, -1 }, { 124, 10, -2 }, { 805, 10, -2 }, { 18, 10, -2 }, { -12, 10, -2 }, { 122, 10, -2 }, { 243, 10, -2 }, { -141, 10, -2 }, { 5, 10, -2 }, { 4, 10, -2 }, { -23, 10, -2 }, { -17, 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 { 491235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1607, 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, 97, 34, 79, 81, 101, 86, 74, 96, 42, 75, 31, 55, 68, 9, 54, 19, 100, 70, 12, 69, 102, 98, 77, 66, 103, 36, 32, 11, 35, 10, 20, 58, 67, 44, 51, 82, 73, 29, 53, 63, 94, 4, 38, 41, 65, 90, 87, 21, 27, 48, 72, 8, 59, 14, 52, 71, 64, 39, 60, 17, 23, 92, 47, 3, 88, 80, 40, 13, 89, 99, 5, 33, 2, 25, 56, 24, 37, 46, 62, 85, 30, 57, 16, 76, 43, 91, 26, 61, 7, 6, 49, 93, 28, 84, 15, 50, 18, 95, 45, 78, 83, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "11 0.57", "12 0.3", "14 0.28", "2 -0.68", "24 0.37", "27 0.4", "3 -0.57", "30 0.4", "33 0.4", "4 -0.68", "5 -0.73", "7 0.34", "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 { 7, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 donor", "3 6 9 10 hydrophobe" } } }, count { heavy-atom 14, 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 2 } } }