PC-Compounds ::= { { id { id cid 26058 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 2, 3, 6, 13, 4, 14, 15, 5, 16, 17, 7, 8, 9, 10, 11, 12, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, order { 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, 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 }, conformers { { x { { -261, 10, -4 }, { -1496, 10, -3 }, { 7859, 10, -4 }, { -23759, 10, -4 }, { 22615, 10, -4 }, { 5889, 10, -4 }, { -23018, 10, -4 }, { -38472, 10, -4 }, { -18917, 10, -4 }, { 32793, 10, -4 }, { 24669, 10, -4 }, { 2556, 10, -3 }, { -358, 10, -4 }, { -15098, 10, -4 }, { -19794, 10, -4 }, { 7684, 10, -4 }, { 2803, 10, -4 }, { -412, 10, -4 }, { 6721, 10, -4 }, { 15775, 10, -4 }, { -13005, 10, -4 }, { -29276, 10, -4 }, { -26817, 10, -4 }, { -44883, 10, -4 }, { -39585, 10, -4 }, { -4227, 10, -3 }, { -26071, 10, -4 }, { -9304, 10, -4 }, { -18423, 10, -4 }, { 31464, 10, -4 }, { 43068, 10, -4 }, { 31878, 10, -4 }, { 17369, 10, -4 }, { 24116, 10, -4 }, { 346, 10, -2 }, { 24018, 10, -4 }, { 19068, 10, -4 }, { 35927, 10, -4 } }, y { { 9786, 10, -4 }, { 10003, 10, -4 }, { -1507, 10, -4 }, { -2492, 10, -4 }, { -3817, 10, -4 }, { 23562, 10, -4 }, { -11801, 10, -4 }, { 1543, 10, -4 }, { -1034, 10, -3 }, { 3674, 10, -4 }, { 323, 10, -4 }, { -18933, 10, -4 }, { 8445, 10, -4 }, { 12306, 10, -4 }, { 18618, 10, -4 }, { 124, 10, -4 }, { -10998, 10, -4 }, { 31548, 10, -4 }, { 25201, 10, -4 }, { 24937, 10, -4 }, { -154, 10, -2 }, { -20679, 10, -4 }, { -674, 10, -3 }, { -7235, 10, -4 }, { 7906, 10, -4 }, { 7126, 10, -4 }, { -18305, 10, -4 }, { -15336, 10, -4 }, { -3854, 10, -4 }, { 1451, 10, -3 }, { 1502, 10, -4 }, { 73, 10, -3 }, { -4568, 10, -4 }, { 11086, 10, -4 }, { -2777, 10, -4 }, { -22482, 10, -4 }, { -24791, 10, -4 }, { -21184, 10, -4 } }, z { { 2232, 10, -4 }, { -2913, 10, -4 }, { -4673, 10, -4 }, { 9, 10, -4 }, { -19, 10, -3 }, { -8, 10, -2 }, { -12278, 10, -4 }, { 2077, 10, -4 }, { 12259, 10, -4 }, { -8884, 10, -4 }, { 14485, 10, -4 }, { -1323, 10, -4 }, { 13091, 10, -4 }, { -13653, 10, -4 }, { 1919, 10, -4 }, { -15539, 10, -4 }, { -3216, 10, -4 }, { 3278, 10, -4 }, { -11602, 10, -4 }, { 3565, 10, -4 }, { -14624, 10, -4 }, { -10749, 10, -4 }, { -21235, 10, -4 }, { 3459, 10, -4 }, { 10928, 10, -4 }, { -6554, 10, -4 }, { 14686, 10, -4 }, { 11193, 10, -4 }, { 21082, 10, -4 }, { -8387, 10, -4 }, { -5742, 10, -4 }, { -19401, 10, -4 }, { 21036, 10, -4 }, { 16157, 10, -4 }, { 17975, 10, -4 }, { -11578, 10, -4 }, { 5287, 10, -4 }, { 1439, 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 "000065CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 443589, 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 { 20379, 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 { "10130415 120 18187363212070971897", "10857977 72 18342165670417303328", "12932764 1 18060135431617981294", "13296908 3 18409448050969389679", "14128692 85 18201159969759736460", "15310529 11 15140956249334208339", "15775835 57 18060137639220946862", "16945 1 18410848901744827357", "17990270 104 18337110175887009672", "18186145 218 17022621940180038687", "18511873 20 18343023272755472873", "19107657 47 13326577319574757745", "20201158 50 18333733524128121467", "20281407 28 18413952784562954881", "20528008 55 17275378811650748763", "20645477 70 18192142918551800759", "20653085 51 12252179602576562975", "20711983 138 18339084787217494411", "20711985 344 18045778992419975704", "20711985 365 18121500154811506652", "21028194 46 10807935950865621461", "23402539 116 18412263965474331180", "23419403 2 14070131966432369113", "23552423 10 18196368341362479341", "23598291 2 18058174002112139677", "2748010 2 18197212551217101548", "3248919 1 18113894957510026078", "369184 2 17060333024729072403", "7364860 26 18198061580331705672", "81228 2 18191863427190857760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24695, 10, -2 }, { 57, 10, -1 }, { 178, 10, -2 }, { 114, 10, -2 }, { 112, 10, -2 }, { 46, 10, -2 }, { -19, 10, -2 }, { -136, 10, -2 }, { 14, 10, -2 }, { -52, 10, -2 }, { 13, 10, -2 }, { -11, 10, -2 }, { -24, 10, -2 }, { -8, 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 { 45511, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1622, 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 "2010.05.05" }, value ivec { 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 { "0" } }, { 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 { 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 { "4", "1 6 hydrophobe", "4 4 7 8 9 hydrophobe", "4 5 10 11 12 hydrophobe", "5 1 2 3 4 5 hydrophobe" } } }, count { heavy-atom 12, 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 } } }