PC-Compounds ::= { { id { id cid 11735949 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 7, 14, 11, 15, 5, 24, 25, 5, 6, 16, 17, 9, 18, 7, 8, 12, 11, 19, 20, 21, 22, 11, 12, 13, 23, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 9, below 18, 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 }, conformers { { x { { 11827, 10, -4 }, { -26796, 10, -4 }, { 394, 10, -2 }, { 20161, 10, -4 }, { 25511, 10, -4 }, { 5733, 10, -4 }, { 2348, 10, -4 }, { -3938, 10, -4 }, { 25082, 10, -4 }, { -20862, 10, -4 }, { -17315, 10, -4 }, { -1103, 10, -3 }, { -35131, 10, -4 }, { 15034, 10, -4 }, { -30025, 10, -4 }, { 20923, 10, -4 }, { 26713, 10, -4 }, { 19694, 10, -4 }, { -1282, 10, -4 }, { 29541, 10, -4 }, { 30557, 10, -4 }, { 14788, 10, -4 }, { -13711, 10, -4 }, { 39936, 10, -4 }, { 45174, 10, -4 }, { -38149, 10, -4 }, { -41736, 10, -4 }, { -36708, 10, -4 }, { 6605, 10, -4 }, { 17727, 10, -4 }, { 23592, 10, -4 }, { -33497, 10, -4 }, { -38064, 10, -4 }, { -21364, 10, -4 } }, y { { 22626, 10, -4 }, { -15237, 10, -4 }, { -17102, 10, -4 }, { -2301, 10, -4 }, { -14559, 10, -4 }, { 913, 10, -4 }, { 13211, 10, -4 }, { -8646, 10, -4 }, { -12671, 10, -4 }, { 6503, 10, -4 }, { -5832, 10, -4 }, { 16024, 10, -4 }, { 9685, 10, -4 }, { 31885, 10, -4 }, { -24498, 10, -4 }, { -4033, 10, -4 }, { 6246, 10, -4 }, { -23491, 10, -4 }, { -18229, 10, -4 }, { -21267, 10, -4 }, { -3696, 10, -4 }, { -11763, 10, -4 }, { 25652, 10, -4 }, { -18189, 10, -4 }, { -9011, 10, -4 }, { 4979, 10, -4 }, { 6238, 10, -4 }, { 20485, 10, -4 }, { 38635, 10, -4 }, { 26818, 10, -4 }, { 37843, 10, -4 }, { -19408, 10, -4 }, { -30967, 10, -4 }, { -30757, 10, -4 } }, z { { -427, 10, -3 }, { 6503, 10, -4 }, { 324, 10, -3 }, { 6925, 10, -4 }, { -7, 10, -2 }, { 3847, 10, -4 }, { -1582, 10, -4 }, { 6572, 10, -4 }, { -15864, 10, -4 }, { -1663, 10, -4 }, { 3801, 10, -4 }, { -4354, 10, -4 }, { -4693, 10, -4 }, { 5908, 10, -4 }, { -3669, 10, -4 }, { 17751, 10, -4 }, { 4879, 10, -4 }, { 1834, 10, -4 }, { 10949, 10, -4 }, { -20999, 10, -4 }, { -18957, 10, -4 }, { -19477, 10, -4 }, { -8638, 10, -4 }, { 13361, 10, -4 }, { 968, 10, -4 }, { -141, 10, -2 }, { 3333, 10, -4 }, { -5642, 10, -4 }, { 7702, 10, -4 }, { 15232, 10, -4 }, { 2615, 10, -4 }, { -12713, 10, -4 }, { -49, 10, -4 }, { -6055, 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 "00B3138D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 527191, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "1 1 17979639266537008152", "10465860 71 18337688420414261662", "10756046 5 18335134341039634741", "11680986 33 18410003373092834273", "13083527 12 17978481437621767266", "13140716 1 18408325510175391825", "13380535 76 17686050999913089714", "14115302 16 17968102949656041862", "14648413 74 18410007775502864961", "14911166 2 18262227803834544597", "161256 15 18191312769470156525", "16945 1 18335696079749039705", "17990270 104 18337668723567517920", "193761 8 18336543932015685529", "19591789 44 16756638811827737201", "20510252 161 17836359355058177104", "20645476 183 16878796971898325291", "20645477 70 18121490517522690023", "20711985 344 17766574447322860276", "20871999 31 18334584520448127631", "21029758 11 18267855095334035329", "21501502 16 18337112379490224937", "21524375 3 17550391073820205424", "22213442 358 18411138039254475818", "2334 1 18189896603136760017", "23402539 116 18053366722052105030", "23552423 10 18115026423810450953", "23557571 272 18127692617917090620", "23559900 14 18193830441557392114", "2748010 2 18188485899674638269", "3084891 72 17834669401290876641", "4663303 62 18270682085963527552", "5493415 88 18409727365714590154", "5902787 121 18408316670937543634", "7364860 26 18269274732401719520", "74978 22 18411139134539701641", "81228 2 17909841937735471736", "84936 31 17632010948807281612" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29197, 10, -2 }, { 535, 10, -2 }, { 301, 10, -2 }, { 96, 10, -2 }, { 1, 10, -2 }, { 143, 10, -2 }, { 21, 10, -2 }, { -318, 10, -2 }, { 49, 10, -2 }, { -6, 10, -1 }, { 1, 10, -2 }, { -38, 10, -2 }, { -2, 10, -1 }, { 55, 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 { 592204, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1732, 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 { 1, 18, 7, 6, 17, 10, 14, 5, 4, 15, 9, 2, 8, 13, 16, 12, 11, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 -0.14", "11 0.08", "12 -0.15", "13 0.14", "14 0.28", "15 0.28", "19 0.15", "2 -0.36", "23 0.15", "24 0.36", "25 0.36", "3 -0.99", "4 0.14", "5 0.27", "6 -0.14", "7 0.08", "8 -0.15" } }, { 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 { 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 6 7 8 10 11 12 rings" } } }, count { heavy-atom 15, 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 1 } } }