PC-Compounds ::= { { id { id cid 69343953 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16 }, aid2 { 8, 9, 8, 12, 30, 5, 6, 17, 18, 7, 19, 20, 8, 21, 22, 23, 24, 25, 10, 11, 12, 15, 13, 26, 14, 14, 27, 28, 16, 29, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2525, 10, -4 }, { 10367, 10, -4 }, { -39016, 10, -4 }, { 37079, 10, -4 }, { 50574, 10, -4 }, { 25727, 10, -4 }, { 61848, 10, -4 }, { 12251, 10, -4 }, { -10399, 10, -4 }, { -18246, 10, -4 }, { -1542, 10, -3 }, { -31114, 10, -4 }, { -28287, 10, -4 }, { -36134, 10, -4 }, { -12995, 10, -4 }, { -876, 10, -3 }, { 37332, 10, -4 }, { 35186, 10, -4 }, { 52645, 10, -4 }, { 5029, 10, -3 }, { 27328, 10, -4 }, { 25453, 10, -4 }, { 6024, 10, -3 }, { 71409, 10, -4 }, { 6261, 10, -3 }, { -9365, 10, -4 }, { -32194, 10, -4 }, { -46139, 10, -4 }, { -1287, 10, -3 }, { -47546, 10, -4 }, { -5166, 10, -4 }, { -8855, 10, -4 } }, y { { 1947, 10, -4 }, { 7144, 10, -4 }, { -12294, 10, -4 }, { 2072, 10, -4 }, { -144, 10, -3 }, { 64, 10, -3 }, { -398, 10, -4 }, { 3713, 10, -4 }, { 4538, 10, -4 }, { -5542, 10, -4 }, { 1751, 10, -3 }, { -2651, 10, -4 }, { 20401, 10, -4 }, { 1032, 10, -3 }, { -19113, 10, -4 }, { -26846, 10, -4 }, { 12341, 10, -4 }, { -4471, 10, -4 }, { 5284, 10, -4 }, { -11644, 10, -4 }, { 7531, 10, -4 }, { -9629, 10, -4 }, { -7262, 10, -4 }, { -2936, 10, -4 }, { 977, 10, -3 }, { 2541, 10, -3 }, { 30501, 10, -4 }, { 12726, 10, -4 }, { -23287, 10, -4 }, { -8367, 10, -4 }, { -36899, 10, -4 }, { -23346, 10, -4 } }, z { { -10107, 10, -4 }, { 11308, 10, -4 }, { 10193, 10, -4 }, { 3682, 10, -4 }, { -2565, 10, -4 }, { -6438, 10, -4 }, { 7581, 10, -4 }, { -286, 10, -4 }, { -5484, 10, -4 }, { 12, 10, -3 }, { -6543, 10, -4 }, { 4664, 10, -4 }, { -1996, 10, -4 }, { 3605, 10, -4 }, { 1218, 10, -4 }, { -8953, 10, -4 }, { 7536, 10, -4 }, { 12285, 10, -4 }, { -10971, 10, -4 }, { -6562, 10, -4 }, { -14804, 10, -4 }, { -10254, 10, -4 }, { 15955, 10, -4 }, { 2897, 10, -4 }, { 11566, 10, -4 }, { -10901, 10, -4 }, { -282, 10, -3 }, { 7102, 10, -4 }, { 1126, 10, -3 }, { 12726, 10, -4 }, { -7039, 10, -4 }, { -19219, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04221AD100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 374914, 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 { 25372, 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 { "11315181 36 18040152925097310556", "12236239 1 17312827077859619708", "12251169 10 18410294739542426620", "124424 183 17704068499784708440", "12500047 106 18342449331875142014", "13004483 165 17340669087513746862", "13167823 11 18113613466097258082", "13551218 46 18261952947387223522", "13675066 3 18273495672194968748", "13862211 1 18265057006525869755", "14420673 8 17973443209699403786", "15042514 8 18265621055616456883", "15375358 24 17847062169094520990", "16945 1 18339368564797699047", "17804303 29 18410860987840917964", "1813 80 16588312640355263686", "19422 9 17676498266823731692", "200 152 14634867556849478140", "20645477 56 18413668007131141444", "20645477 70 16558756659893904204", "20871998 184 18410018753829299911", "2297311 6 18339093626719222948", "23175994 123 17489593350618269200", "23402539 116 18342168977663414909", "2748010 2 17756163189500958757", "4214541 1 18408603652341973764", "43471831 8 18260552178084152667", "465052 167 17825409615695695971", "5364581 5 17982433091872562440", "5706482 22 18411419492919932359", "5924683 9 18059000817581711358", "81228 2 17910655889899148427" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31166, 10, -2 }, { 967, 10, -2 }, { 201, 10, -2 }, { 96, 10, -2 }, { 1725, 10, -2 }, { 96, 10, -2 }, { -2, 10, -2 }, { -1, 10, 0 }, { -27, 10, -1 }, { -237, 10, -2 }, { 41, 10, -2 }, { 0, 10, 0 }, { 7, 10, -2 }, { 37, 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 { 635085, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1803, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 36, 51, 67, 40, 48, 77, 89, 65, 70, 45, 26, 54, 31, 49, 81, 24, 64, 68, 52, 9, 79, 28, 50, 14, 82, 72, 29, 41, 46, 15, 1, 86, 20, 74, 37, 27, 7, 71, 58, 33, 73, 69, 53, 32, 11, 13, 78, 18, 76, 39, 34, 10, 38, 75, 42, 60, 3, 6, 56, 84, 8, 55, 57, 4, 44, 43, 85, 22, 47, 30, 21, 12, 80, 16, 83, 59, 25, 17, 23, 19, 5, 87, 88, 63, 66, 62, 35, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.23", "10 0.03", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.18", "16 -0.3", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.45", "31 0.15", "32 0.15", "6 0.06", "8 0.66", "9 0.08" } }, { 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 { 6, 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 16 hydrophobe", "1 2 acceptor", "1 3 donor", "1 7 hydrophobe", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 3 } } }