PC-Compounds ::= { { id { id cid 60142185 }, 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 }, element { o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 11, 14, 13, 39, 13, 5, 6, 16, 17, 7, 18, 19, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 12, 28, 29, 30, 31, 13, 32, 33, 15, 34, 35, 36, 37, 38 }, 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, 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, 39 }, conformers { { x { { -60961, 10, -4 }, { 76064, 10, -4 }, { 65624, 10, -4 }, { 1283, 10, -4 }, { -11232, 10, -4 }, { 14019, 10, -4 }, { -2431, 10, -3 }, { 26895, 10, -4 }, { -36831, 10, -4 }, { 39629, 10, -4 }, { -49665, 10, -4 }, { 52325, 10, -4 }, { 65039, 10, -4 }, { -73131, 10, -4 }, { -84748, 10, -4 }, { 1231, 10, -4 }, { 117, 10, -3 }, { -11241, 10, -4 }, { -10854, 10, -4 }, { 14117, 10, -4 }, { 13878, 10, -4 }, { -24398, 10, -4 }, { -24627, 10, -4 }, { 27008, 10, -4 }, { 26878, 10, -4 }, { -36736, 10, -4 }, { -36798, 10, -4 }, { 39386, 10, -4 }, { 39873, 10, -4 }, { -49973, 10, -4 }, { -49944, 10, -4 }, { 52473, 10, -4 }, { 5241, 10, -3 }, { -7365, 10, -3 }, { -73613, 10, -4 }, { -84353, 10, -4 }, { -84317, 10, -4 }, { -94298, 10, -4 }, { 84349, 10, -4 } }, y { { 3851, 10, -4 }, { -5758, 10, -4 }, { 14393, 10, -4 }, { -6179, 10, -4 }, { 2624, 10, -4 }, { 2293, 10, -4 }, { -5355, 10, -4 }, { -6003, 10, -4 }, { 3474, 10, -4 }, { 2518, 10, -4 }, { -4758, 10, -4 }, { -6008, 10, -4 }, { 2186, 10, -4 }, { -3492, 10, -4 }, { 6214, 10, -4 }, { -12058, 10, -4 }, { -13276, 10, -4 }, { 9443, 10, -4 }, { 8883, 10, -4 }, { 9329, 10, -4 }, { 8325, 10, -4 }, { -12008, 10, -4 }, { -11777, 10, -4 }, { -12185, 10, -4 }, { -12892, 10, -4 }, { 9876, 10, -4 }, { 10296, 10, -4 }, { 9057, 10, -4 }, { 9109, 10, -4 }, { -1131, 10, -3 }, { -10991, 10, -4 }, { -12714, 10, -4 }, { -12049, 10, -4 }, { -9995, 10, -4 }, { -9682, 10, -4 }, { 12567, 10, -4 }, { 12876, 10, -4 }, { 885, 10, -4 }, { -513, 10, -4 } }, z { { 165, 10, -4 }, { 284, 10, -4 }, { -313, 10, -4 }, { -73, 10, -3 }, { -144, 10, -4 }, { -5, 10, -3 }, { -53, 10, -4 }, { -327, 10, -4 }, { 209, 10, -4 }, { 97, 10, -4 }, { 38, 10, -4 }, { 48, 10, -3 }, { 175, 10, -4 }, { 11, 10, -4 }, { 158, 10, -4 }, { -9984, 10, -4 }, { 7627, 10, -4 }, { -8738, 10, -4 }, { 8859, 10, -4 }, { -8467, 10, -4 }, { 9113, 10, -4 }, { 8669, 10, -4 }, { -8942, 10, -4 }, { -9388, 10, -4 }, { 8211, 10, -4 }, { 9117, 10, -4 }, { -8383, 10, -4 }, { 8904, 10, -4 }, { -8671, 10, -4 }, { 8825, 10, -4 }, { -8979, 10, -4 }, { -8187, 10, -4 }, { 9621, 10, -4 }, { 8815, 10, -4 }, { -9019, 10, -4 }, { 9068, 10, -4 }, { -8522, 10, -4 }, { 44, 10, -4 }, { -12, 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 "0395B26900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 54714, 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 { 20357, 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 { "10968037 39 18343582945944122927", "11315181 36 18131636699554811147", "11638347 137 16660358161144852258", "12091667 2 18413671314804429511", "13533116 47 17168132405028978594", "14123256 10 18411136930820454665", "14251764 18 18202567267713602129", "14251764 46 18344145891481296578", "14729087 3 17748821896370035749", "17834076 25 18410573989446431431", "18006028 8 17561363980953797409", "20281389 69 18260264148860487788", "20621476 8 18187644686984398535", "20767249 213 18413671322328786262", "21130983 4 18411702097003523896", "21150785 3 15626504990902004581", "22224240 67 17385723612418284443", "23035841 295 11097855194516454217", "23521765 1 18341894091182262659", "33532 11 9727641591710420460", "33684 2 18413388726787656483", "42788 4 18410573985156732390", "59567204 34 17560243519288416217", "8209 1 18411136935104891951" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29109, 10, -2 }, { 2631, 10, -2 }, { 9, 10, -1 }, { 6, 10, -1 }, { 11, 10, 0 }, { 1, 10, -1 }, { 0, 10, 0 }, { 34, 10, -1 }, { -29, 10, -2 }, { -57, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { -1, 10, -2 }, { -4, 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 { 528382, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1862, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 8, 2, 4, 11, 30, 36, 34, 35, 44, 31, 16, 7, 40, 19, 39, 17, 13, 24, 3, 25, 6, 41, 10, 9, 21, 12, 18, 27, 37, 29, 14, 38, 22, 43, 23, 5, 26, 32, 28, 20, 15, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.56", "11 0.28", "12 0.06", "13 0.66", "14 0.28", "2 -0.65", "3 -0.57", "39 0.5" } }, { 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 { 11, 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 13 anion" } } }, count { heavy-atom 15, 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 } } }