PC-Compounds ::= { { id { id cid 35685 }, 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 }, element { o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19 }, aid2 { 12, 14, 18, 36, 9, 11, 15, 11, 13, 16, 10, 14, 17, 10, 11, 12, 14, 19, 10, 12, 18, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -14928, 10, -4 }, { -41939, 10, -4 }, { 45338, 10, -4 }, { 7918, 10, -4 }, { 27416, 10, -4 }, { -19048, 10, -4 }, { 5363, 10, -4 }, { -28656, 10, -4 }, { -5435, 10, -4 }, { -6722, 10, -4 }, { 13999, 10, -4 }, { -16276, 10, -4 }, { 36301, 10, -4 }, { -30702, 10, -4 }, { 14383, 10, -4 }, { 34161, 10, -4 }, { -19908, 10, -4 }, { 39267, 10, -4 }, { -40534, 10, -4 }, { 31599, 10, -4 }, { 45658, 10, -4 }, { 24692, 10, -4 }, { 9235, 10, -4 }, { 13945, 10, -4 }, { 40537, 10, -4 }, { 26918, 10, -4 }, { 40389, 10, -4 }, { -13837, 10, -4 }, { -3021, 10, -3 }, { -16099, 10, -4 }, { 30115, 10, -4 }, { 46057, 10, -4 }, { -38287, 10, -4 }, { -47558, 10, -4 }, { -45304, 10, -4 }, { 53665, 10, -4 } }, y { { -26776, 10, -4 }, { 11462, 10, -4 }, { -9023, 10, -4 }, { -771, 10, -3 }, { 5207, 10, -4 }, { 14412, 10, -4 }, { 14437, 10, -4 }, { -7773, 10, -4 }, { -5412, 10, -4 }, { 8209, 10, -4 }, { 4544, 10, -4 }, { -14571, 10, -4 }, { 12077, 10, -4 }, { 6498, 10, -4 }, { -20624, 10, -4 }, { -768, 10, -4 }, { 28962, 10, -4 }, { 2947, 10, -4 }, { -16097, 10, -4 }, { 21341, 10, -4 }, { 14888, 10, -4 }, { -19966, 10, -4 }, { -27625, 10, -4 }, { -2412, 10, -3 }, { 6701, 10, -4 }, { -4173, 10, -4 }, { -9264, 10, -4 }, { 32902, 10, -4 }, { 32378, 10, -4 }, { 32727, 10, -4 }, { 209, 10, -4 }, { 778, 10, -3 }, { -26784, 10, -4 }, { -1374, 10, -3 }, { -13578, 10, -4 }, { -6554, 10, -4 } }, z { { 7, 10, -4 }, { 3063, 10, -4 }, { 10919, 10, -4 }, { -3117, 10, -4 }, { -5771, 10, -4 }, { 103, 10, -4 }, { -3019, 10, -4 }, { 1562, 10, -4 }, { -1426, 10, -4 }, { -1405, 10, -4 }, { -4026, 10, -4 }, { 51, 10, -4 }, { 3844, 10, -4 }, { 1681, 10, -4 }, { -3821, 10, -4 }, { -17492, 10, -4 }, { 68, 10, -4 }, { 1562, 10, -3 }, { 316, 10, -3 }, { 7345, 10, -4 }, { -1133, 10, -4 }, { -372, 10, -4 }, { 279, 10, -3 }, { -14161, 10, -4 }, { -22343, 10, -4 }, { -24975, 10, -4 }, { -14563, 10, -4 }, { 8276, 10, -4 }, { 1347, 10, -4 }, { -9476, 10, -4 }, { 20962, 10, -4 }, { 22712, 10, -4 }, { 2971, 10, -4 }, { -49, 10, -2 }, { 12687, 10, -4 }, { 6546, 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 "00008B6500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 478132, 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 { 35635, 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 { "10062212 137 18334008428026480235", "10319926 262 18270100380541552928", "10608611 8 18342741788635095548", "10646746 165 18342738494753804144", "10967382 1 18338525127551822053", "11132069 177 18343024393362128841", "11680986 33 18267871579349763822", "12236239 1 17821449084549080660", "12251169 10 18335412453151904424", "12382932 28 18412267246085611507", "12553582 1 18265906919912204351", "12839892 36 18340192055662325594", "13140716 1 18194966468237086745", "13380535 76 18412543193429077063", "13862211 1 18338232803836504795", "14081887 123 18272082799157320841", "14178342 30 18337954484937700040", "14420673 8 18048590422816186162", "15042514 8 18336830883271137379", "15196674 1 18410859871112367879", "15219456 202 17917717898264610004", "15256400 18 18338513015665094986", "15536298 74 18271248213955286654", "16945 1 18410300224057414549", "17349148 13 18335403669400504263", "17804303 29 18412263952083228120", "1813 80 16950840277281789586", "18186145 218 17916876703065793652", "19049666 15 17988086569549402348", "20510252 161 18272094910981134153", "20645477 70 14634588264106635320", "2334 1 17834682977677218173", "23402539 116 18270952557640052087", "23463225 33 18260827116146388732", "23557571 272 18129401396035374087", "23559900 14 18271818904083081148", "23598291 2 17531252729756094196", "2748010 2 18193567661839565357", "2838139 119 14691189933135565347", "43471831 8 18334859398481879915", "474 4 16880489356965502580", "495365 180 17417524705629163702", "5104073 3 18410578409031213369", "58807428 26 18337398149597866395", "7097593 13 17970050172386320418", "7364860 26 18127975200595041206", "77492 1 17603589651049694724", "81228 2 18338532909768954689", "90316 7 18040988527621668092", "9709674 26 18342183271088099342" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3485, 10, -1 }, { 777, 10, -2 }, { 243, 10, -2 }, { 102, 10, -2 }, { 235, 10, -2 }, { 1, 10, -1 }, { -3, 10, -2 }, { 0, 10, 0 }, { 191, 10, -2 }, { -193, 10, -2 }, { 1, 10, -2 }, { 147, 10, -2 }, { -3, 10, -2 }, { 14, 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 { 731868, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1984, 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 { 4, 9, 6, 7, 8, 2, 10, 3, 5, 1 } } } } }, 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 -0.57", "10 0.29", "11 0.27", "12 0.71", "13 0.37", "14 0.69", "15 0.26", "16 0.37", "17 0.3", "18 0.28", "19 0.3", "2 -0.57", "3 -0.68", "36 0.4", "4 0.05", "5 -0.82", "6 -0.42", "7 -0.57", "8 -0.42", "9 -0.24" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "4 4 5 7 11 cation", "5 4 7 9 10 11 rings", "6 6 8 9 10 12 14 rings" } } }, count { heavy-atom 19, 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 } } }