PC-Compounds ::= { { id { id cid 18696047 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 2, 3, 4, 8, 28, 6, 8, 10, 9, 13, 9, 11, 12, 14, 17, 12, 18, 16, 19, 20, 21, 15, 22, 15, 23, 24, 25, 26, 27 }, order { single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 27261, 10, -4 }, { 25225, 10, -4 }, { 23409, 10, -4 }, { 40335, 10, -4 }, { 1618, 10, -4 }, { -723, 10, -3 }, { -26092, 10, -4 }, { 15445, 10, -4 }, { -21058, 10, -4 }, { -3624, 10, -4 }, { -40805, 10, -4 }, { -17391, 10, -4 }, { -1988, 10, -4 }, { 20478, 10, -4 }, { 11778, 10, -4 }, { -47361, 10, -4 }, { -27944, 10, -4 }, { 2385, 10, -4 }, { -45514, 10, -4 }, { -42848, 10, -4 }, { -2121, 10, -3 }, { -8601, 10, -4 }, { 311, 10, -2 }, { 15696, 10, -4 }, { -43186, 10, -4 }, { -58128, 10, -4 }, { -45885, 10, -4 }, { 16576, 10, -4 } }, y { { -9941, 10, -4 }, { -17476, 10, -4 }, { -19325, 10, -4 }, { -3641, 10, -4 }, { 803, 10, -4 }, { 11849, 10, -4 }, { -3392, 10, -4 }, { 3072, 10, -4 }, { 9581, 10, -4 }, { -12185, 10, -4 }, { -5615, 10, -4 }, { -14253, 10, -4 }, { 24837, 10, -4 }, { 16044, 10, -4 }, { 26905, 10, -4 }, { -7264, 10, -4 }, { 18015, 10, -4 }, { -21182, 10, -4 }, { 2756, 10, -4 }, { -14501, 10, -4 }, { -24408, 10, -4 }, { 33477, 10, -4 }, { 18145, 10, -4 }, { 37005, 10, -4 }, { -1584, 10, -3 }, { -8873, 10, -4 }, { 1646, 10, -4 }, { -22003, 10, -4 } }, z { { -108, 10, -4 }, { 14225, 10, -4 }, { -10499, 10, -4 }, { -158, 10, -4 }, { -1001, 10, -4 }, { -897, 10, -4 }, { -2845, 10, -4 }, { -7, 10, -3 }, { -1828, 10, -4 }, { -2031, 10, -4 }, { -3832, 10, -4 }, { -2947, 10, -4 }, { 135, 10, -4 }, { 949, 10, -4 }, { 1051, 10, -4 }, { 9855, 10, -4 }, { -1737, 10, -4 }, { -1801, 10, -4 }, { -9138, 10, -4 }, { -9937, 10, -4 }, { -3638, 10, -4 }, { 237, 10, -4 }, { 1728, 10, -4 }, { 1855, 10, -4 }, { 15238, 10, -4 }, { 8716, 10, -4 }, { 16052, 10, -4 }, { 15555, 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 "011D476F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 384268, 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 { 35604, 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 18410009948803490563", "10618630 7 18340206288993488246", "10967382 1 18339641251691138276", "10980938 120 18268709583583135741", "11471102 20 18339356478517193485", "11543360 7 15792025488506466207", "11578080 2 17242425276009885892", "11680986 33 18192997242911603371", "12032990 46 18410579457282853111", "12251169 10 18272373091923377419", "12346645 6 18270682098568581773", "12553582 1 18411410700779297942", "12644460 14 18336274555814161465", "13140716 1 18123184872881440618", "13380535 21 18048040954336896605", "14115302 16 17603877714511862862", "14178342 30 17765701812894723097", "14252887 29 18343869900618926618", "15042514 8 17905891370728503554", "15375462 189 18333728018106713642", "15442244 35 18341897402755184665", "15536298 74 18272368736547139832", "15848700 24 18271799108093465039", "16945 1 18267016352766767021", "193761 8 17907012129454257638", "20339313 130 18412830196149763601", "20510252 161 18200029521561538328", "20559304 39 18412546543424446500", "20645477 70 18338789122159428751", "20671657 1 18197501942098457597", "20871998 184 18057597681624631132", "20871998 22 18270686367955900166", "21029758 27 18334864917540793845", "21041028 32 18341901779390448841", "21267235 1 18410864252348450302", "21296965 67 18410854330604672877", "21501502 16 18126282188900638679", "21501925 9 18411971468746531265", "2255824 54 18267026248223750012", "2297311 6 18270407075524423318", "23184049 59 18342461460767931291", "2334 1 18411133619517155805", "23402539 116 18271513217684840671", "23463225 33 18411698794326595709", "23552423 10 18191863633285432252", "23557571 272 18201165334875249438", "2748010 2 18339066099804571205", "3071541 250 18411709776399820093", "34934 24 18341323513282605724", "7364860 26 18270678804597924824", "81228 2 18051974718941224896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31551, 10, -2 }, { 653, 10, -2 }, { 249, 10, -2 }, { 84, 10, -2 }, { 478, 10, -2 }, { 121, 10, -2 }, { -14, 10, -2 }, { -291, 10, -2 }, { -99, 10, -2 }, { -161, 10, -2 }, { -3, 10, -2 }, { 2, 10, -2 }, { -32, 10, -2 }, { 4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 669511, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 177, 10, 0 } } } } }, 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 { 2, 3, 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 1.49", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "17 0.15", "18 0.15", "2 -0.68", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.5", "3 -0.65", "4 -0.65", "7 -0.14", "8 -0.01", "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 { 2, 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 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 5 6 7 9 10 12 rings", "6 5 6 8 13 14 15 rings" } } }, count { heavy-atom 16, 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 } } }