PC-Compounds ::= { { id { id cid 304906 }, 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 { br, o, o, o, o, o, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24 }, aid2 { 17, 8, 30, 11, 13, 21, 24, 22, 24, 11, 12, 27, 9, 10, 11, 12, 14, 13, 25, 26, 15, 16, 17, 28, 18, 29, 19, 20, 18, 31, 21, 32, 23, 33, 22, 23, 34, 35, 36 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 10, below 11, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 14861, 10, -4 }, { -31573, 10, -4 }, { -41752, 10, -4 }, { -12729, 10, -4 }, { 35637, 10, -4 }, { 43787, 10, -4 }, { -29806, 10, -4 }, { -2356, 10, -3 }, { -15346, 10, -4 }, { -15335, 10, -4 }, { -33019, 10, -4 }, { -19462, 10, -4 }, { -7802, 10, -4 }, { -5137, 10, -4 }, { -13721, 10, -4 }, { 6, 10, -1 }, { 854, 10, -4 }, { -3403, 10, -4 }, { 13724, 10, -4 }, { 10404, 10, -4 }, { 26406, 10, -4 }, { 31061, 10, -4 }, { 2329, 10, -3 }, { 46622, 10, -4 }, { -8995, 10, -4 }, { -21979, 10, -4 }, { -34387, 10, -4 }, { -1976, 10, -4 }, { -17024, 10, -4 }, { -36729, 10, -4 }, { 1307, 10, -4 }, { 10703, 10, -4 }, { 4067, 10, -4 }, { 26987, 10, -4 }, { 49026, 10, -4 }, { 55348, 10, -4 } }, y { { -36902, 10, -4 }, { -2302, 10, -4 }, { 14215, 10, -4 }, { 29192, 10, -4 }, { 1584, 10, -4 }, { 2131, 10, -4 }, { -2804, 10, -4 }, { 2068, 10, -4 }, { -9068, 10, -4 }, { 14136, 10, -4 }, { 5674, 10, -4 }, { -11465, 10, -4 }, { 20357, 10, -4 }, { -16539, 10, -4 }, { -21174, 10, -4 }, { 15532, 10, -4 }, { -26441, 10, -4 }, { -28734, 10, -4 }, { 1087, 10, -3 }, { 15975, 10, -4 }, { 6527, 10, -4 }, { 6839, 10, -4 }, { 11514, 10, -4 }, { -1186, 10, -4 }, { 11786, 10, -4 }, { 21994, 10, -4 }, { -2774, 10, -4 }, { -14743, 10, -4 }, { -22919, 10, -4 }, { 5285, 10, -4 }, { -36451, 10, -4 }, { 10737, 10, -4 }, { 19639, 10, -4 }, { 11728, 10, -4 }, { -11862, 10, -4 }, { 4581, 10, -4 } }, z { { 8707, 10, -4 }, { 204, 10, -2 }, { -1826, 10, -4 }, { -4822, 10, -4 }, { 15002, 10, -4 }, { -767, 10, -3 }, { -12743, 10, -4 }, { 9573, 10, -4 }, { 3726, 10, -4 }, { 13805, 10, -4 }, { -2081, 10, -4 }, { -9374, 10, -4 }, { 2157, 10, -4 }, { 9322, 10, -4 }, { -17332, 10, -4 }, { -85, 10, -3 }, { 1469, 10, -4 }, { -11745, 10, -4 }, { 9573, 10, -4 }, { -14001, 10, -4 }, { 6309, 10, -4 }, { -6638, 10, -4 }, { -17035, 10, -4 }, { 6074, 10, -4 }, { 22368, 10, -4 }, { 1769, 10, -3 }, { -21779, 10, -4 }, { 19548, 10, -4 }, { -27507, 10, -4 }, { 23627, 10, -4 }, { -1779, 10, -3 }, { 19946, 10, -4 }, { -22027, 10, -4 }, { -27222, 10, -4 }, { 6682, 10, -4 }, { 9351, 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 "0004A70A00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 684739, 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 { 61146, 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 { "10366900 7 16630532855821927152", "11370993 70 16056880238682059718", "12035759 4 18128230420642224759", "12422481 6 17903344914509630776", "12592029 89 18408889533981406675", "12633257 1 17775287183751799904", "12670545 47 17274828003776069272", "12788726 201 17837219533870406319", "13140716 1 18268433610290798073", "133893 2 17904225649319934681", "1420 336 18053660553723812966", "14840074 17 17751329878140386634", "16752209 62 18409724041373388980", "16945 1 18335149677982850089", "20600515 1 18272083950393828264", "20645476 183 17896333582372915526", "20691752 17 17316778563994584417", "20905425 154 18196095430292087583", "23419403 2 17465366531065132535", "23728640 28 18341051908061853810", "465052 167 17754483427591053299", "5265222 85 18340783585229454846", "81228 2 17622729034701516331", "90525 40 18334020471051552596", "9925002 15 17841109382587191879" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46552, 10, -2 }, { 626, 10, -2 }, { 345, 10, -2 }, { 164, 10, -2 }, { 353, 10, -2 }, { 283, 10, -2 }, { 11, 10, -2 }, { -187, 10, -2 }, { -51, 10, -2 }, { -6, 10, -2 }, { 19, 10, -2 }, { -17, 10, -2 }, { 19, 10, -2 }, { -91, 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 { 1034539, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2555, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 47, 44, 43, 11, 56, 40, 52, 50, 1, 51, 42, 8, 4, 18, 41, 33, 54, 19, 12, 37, 25, 3, 9, 36, 58, 60, 10, 21, 59, 13, 53, 2, 20, 39, 34, 24, 23, 14, 15, 31, 29, 16, 55, 35, 26, 46, 27, 6, 57, 17, 48, 7, 30, 38, 45, 28, 32, 22, 49, 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 { "32", "1 -0.11", "10 0.06", "11 0.57", "12 0.12", "13 0.42", "14 -0.15", "15 -0.15", "16 0.09", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 0.56", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.36", "6 -0.36", "7 -0.55", "8 0.48", "9 -0.14" } }, { 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 { "12", "1 1 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 5 6 21 22 24 rings", "5 7 8 9 11 12 rings", "6 16 19 20 21 22 23 rings", "6 9 12 14 15 17 18 rings" } } }, count { heavy-atom 24, 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 4 } } }