PC-Compounds ::= { { id { id cid 31721 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 12 }, aid2 { 11, 12, 4, 21, 22, 4, 5, 13, 14, 6, 15, 7, 8, 16, 17, 18, 9, 19, 10, 20, 11, 23, 11, 24, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 3, bottom 6, below 15, parity any, 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 }, conformers { { x { { -34596, 10, -4 }, { 41888, 10, -4 }, { 2031, 10, -3 }, { 29201, 10, -4 }, { 5616, 10, -4 }, { 32282, 10, -4 }, { 274, 10, -4 }, { -2251, 10, -4 }, { -133, 10, -2 }, { -15825, 10, -4 }, { -2135, 10, -3 }, { -42248, 10, -4 }, { 23637, 10, -4 }, { 2143, 10, -3 }, { 24335, 10, -4 }, { 39109, 10, -4 }, { 36941, 10, -4 }, { 23177, 10, -4 }, { 6444, 10, -4 }, { 1971, 10, -4 }, { 4007, 10, -3 }, { 46598, 10, -4 }, { -17548, 10, -4 }, { -21496, 10, -4 }, { -38787, 10, -4 }, { -52548, 10, -4 }, { -4251, 10, -3 } }, y { { -4358, 10, -4 }, { 9056, 10, -4 }, { 2893, 10, -4 }, { 2187, 10, -4 }, { 95, 10, -3 }, { -12188, 10, -4 }, { -11833, 10, -4 }, { 1199, 10, -3 }, { -13623, 10, -4 }, { 102, 10, -2 }, { -2607, 10, -4 }, { 7333, 10, -4 }, { -4374, 10, -4 }, { 12694, 10, -4 }, { 7313, 10, -4 }, { -12377, 10, -4 }, { -17864, 10, -4 }, { -17447, 10, -4 }, { -20474, 10, -4 }, { 21996, 10, -4 }, { 18704, 10, -4 }, { 4709, 10, -4 }, { -23622, 10, -4 }, { 19184, 10, -4 }, { 12247, 10, -4 }, { 4089, 10, -4 }, { 14183, 10, -4 } }, z { { 2707, 10, -4 }, { 1891, 10, -4 }, { -8067, 10, -4 }, { 4483, 10, -4 }, { -5186, 10, -4 }, { 8676, 10, -4 }, { -5452, 10, -4 }, { -2323, 10, -4 }, { -2785, 10, -4 }, { 347, 10, -4 }, { 114, 10, -4 }, { 5596, 10, -4 }, { -15604, 10, -4 }, { -12926, 10, -4 }, { 12866, 10, -4 }, { 17248, 10, -4 }, { 542, 10, -4 }, { 11705, 10, -4 }, { -7736, 10, -4 }, { -2092, 10, -4 }, { -852, 10, -4 }, { -6038, 10, -4 }, { -299, 10, -3 }, { 253, 10, -3 }, { 14752, 10, -4 }, { 7407, 10, -4 }, { -2946, 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 "00007BE900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 300069, 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 { 20297, 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 18260832613409271377", "10219947 1 18408605850969343661", "11062470 55 18059859471484806189", "11132069 177 18344149185198927789", "11401426 45 18341889697789460693", "11543360 7 14189283851423048493", "12119455 92 16988841653066812708", "12251169 10 18410291432475728200", "124424 183 17821727230773110517", "12932764 1 18408876356831773524", "13675066 3 17894912919003051161", "14144814 61 18408884027458650200", "14252887 29 16877661249590972896", "14325111 11 18411699863694337596", "14445660 50 18411138082161846912", "15775835 57 18413670227423381850", "16945 1 18341341041117837959", "17846911 113 18131349691784646601", "18186145 218 12823294589433070480", "19026448 4 15863789517281886853", "20510252 161 18201723907545287897", "20528008 55 18201433700926100088", "20653085 51 13758065342247916802", "21293036 1 9583513213847397123", "22445834 79 18187636960723465434", "23402539 116 18130497587785350949", "23463225 33 18334013878192064966", "23552423 10 17901106635279269340", "23559900 14 18060150825329254036", "2748010 2 18051143492756518365", "369184 2 18410284818120448030", "4072396 5 18337945680781893651", "42 15 18186801353097240026", "53812653 166 18202565068595329521", "7364860 26 17986679164448519886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2361, 10, -1 }, { 688, 10, -2 }, { 136, 10, -2 }, { 84, 10, -2 }, { 13, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { -99, 10, -2 }, { -216, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { 25, 10, -2 }, { 7, 10, -2 }, { -39, 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 { 476565, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1398, 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, 7, 11, 8, 4, 9, 6, 5, 10, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.36", "10 -0.15", "11 0.08", "12 0.28", "19 0.15", "2 -0.99", "20 0.15", "21 0.36", "22 0.36", "23 0.15", "24 0.15", "3 0.14", "4 0.27", "5 -0.14", "7 -0.15", "8 -0.15", "9 -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 { 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 { "4", "1 1 acceptor", "1 2 cation", "1 2 donor", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }