PC-Compounds ::= { { id { id cid 46230862 }, 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 }, element { s, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 10, 4, 5, 10, 8, 10, 29, 6, 17, 18, 7, 19, 20, 8, 21, 22, 9, 23, 24, 25, 26, 11, 27, 28, 12, 13, 14, 30, 15, 31, 16, 32, 16, 33, 34 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -26168, 10, -4 }, { -23486, 10, -4 }, { -40992, 10, -4 }, { -27298, 10, -4 }, { -1146, 10, -3 }, { -42095, 10, -4 }, { 1411, 10, -4 }, { -45423, 10, -4 }, { 14281, 10, -4 }, { -30101, 10, -4 }, { 2689, 10, -3 }, { 33147, 10, -4 }, { 32298, 10, -4 }, { 44813, 10, -4 }, { 43962, 10, -4 }, { 5022, 10, -3 }, { -21249, 10, -4 }, { -24881, 10, -4 }, { -11631, 10, -4 }, { -11673, 10, -4 }, { -44554, 10, -4 }, { -47969, 10, -4 }, { 1279, 10, -4 }, { 1649, 10, -4 }, { -40455, 10, -4 }, { -56207, 10, -4 }, { 14627, 10, -4 }, { 14033, 10, -4 }, { -45766, 10, -4 }, { 29018, 10, -4 }, { 27502, 10, -4 }, { 49683, 10, -4 }, { 4817, 10, -3 }, { 59301, 10, -4 } }, y { { 25989, 10, -4 }, { -1263, 10, -4 }, { 6968, 10, -4 }, { -15005, 10, -4 }, { -165, 10, -4 }, { -16236, 10, -4 }, { -99, 10, -3 }, { -6308, 10, -4 }, { 37, 10, -3 }, { 976, 10, -3 }, { -93, 10, -4 }, { -12306, 10, -4 }, { 11693, 10, -4 }, { -12733, 10, -4 }, { 11267, 10, -4 }, { -946, 10, -4 }, { -18032, 10, -4 }, { -21655, 10, -4 }, { 9278, 10, -4 }, { -8082, 10, -4 }, { -26424, 10, -4 }, { -14017, 10, -4 }, { 6774, 10, -4 }, { -1054, 10, -3 }, { -8898, 10, -4 }, { -5888, 10, -4 }, { -7563, 10, -4 }, { 9786, 10, -4 }, { 14847, 10, -4 }, { -21558, 10, -4 }, { 21266, 10, -4 }, { -22243, 10, -4 }, { 20444, 10, -4 }, { -1277, 10, -4 } }, z { { 1501, 10, -4 }, { 4935, 10, -4 }, { -881, 10, -3 }, { 1487, 10, -4 }, { 13215, 10, -4 }, { -164, 10, -3 }, { 5031, 10, -4 }, { -12534, 10, -4 }, { 13274, 10, -4 }, { -736, 10, -4 }, { 5017, 10, -4 }, { 2517, 10, -4 }, { -121, 10, -4 }, { -5121, 10, -4 }, { -7757, 10, -4 }, { -10257, 10, -4 }, { -7139, 10, -4 }, { 985, 10, -3 }, { 18744, 10, -4 }, { 20797, 10, -4 }, { -4804, 10, -4 }, { 7356, 10, -4 }, { -2728, 10, -4 }, { -379, 10, -4 }, { -21946, 10, -4 }, { -14333, 10, -4 }, { 20854, 10, -4 }, { 18914, 10, -4 }, { -13079, 10, -4 }, { 6449, 10, -4 }, { 1741, 10, -4 }, { -7072, 10, -4 }, { -11761, 10, -4 }, { -16205, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02C16D4E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 300574, 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 { "10498660 4 17313097553435647956", "11089746 13 16732977648563806948", "11543360 7 18410294726646884314", "12251169 10 9943805599121005659", "12363563 72 16272210794925877242", "12670546 177 18410012130609875814", "12707595 3 16917064473422902050", "13167823 11 18412826876098164126", "14123260 362 16877667850581134169", "1420 369 15052014576014502694", "14252887 29 13758358856476893922", "15188451 53 12679170609986603445", "15375358 24 12396293747070272451", "17834072 33 18334295387729006622", "17870717 6 18202289082597444279", "1813 80 14836128779473594512", "18186145 218 17022908938906691896", "193927 3 15985110733844155870", "1986462 14 18131071510984587481", "200 152 17846781805934162666", "20300324 65 18408886239414605201", "20325693 3 18412827971731211547", "20432913 95 14189579636935234622", "20645477 56 8862950489246102547", "20645477 70 17131836482360692510", "20671657 53 17203607103204583560", "20693207 138 17703779362369914769", "20871999 31 18412829079226216665", "22094290 60 18413670218785987465", "221357 26 18413106169194565009", "22646028 1 16558752316906688930", "23402655 69 18261399923308321108", "235170 7 18060149729896699004", "23557571 272 18271814509999396389", "23559900 14 18343010120927523704", "23596394 208 18272085019998148290", "27216 239 13118004388118891169", "312423 11 16200158732816428464", "351380 3 15913333502486707518", "4028521 119 17603580811891026477", "42 15 11527954460493292482", "4214541 1 18411420574840273184", "5281201 14 18408892836663525212", "59027123 10 18336833004784131640", "633830 44 17458353992016298442", "93112 12 18409167705716647698" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32316, 10, -2 }, { 1185, 10, -2 }, { 191, 10, -2 }, { 115, 10, -2 }, { 378, 10, -2 }, { 77, 10, -2 }, { 5, 10, -2 }, { -171, 10, -2 }, { -491, 10, -2 }, { -151, 10, -2 }, { -11, 10, -2 }, { -3, 10, -2 }, { -3, 10, -2 }, { -29, 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 { 649084, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1906, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 25, 38, 43, 15, 18, 39, 35, 30, 41, 24, 11, 44, 49, 12, 48, 16, 20, 29, 31, 27, 2, 5, 46, 42, 34, 19, 33, 21, 23, 37, 28, 36, 40, 9, 26, 4, 13, 45, 47, 7, 14, 32, 22, 3, 10, 8, 6 } } } } }, 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 -0.38", "10 0.5", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.66", "29 0.37", "3 -0.73", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.3", "5 0.3", "8 0.3", "9 0.14" } }, { 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 { 5, 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 3 donor", "6 11 12 13 14 15 16 rings", "6 2 3 4 6 8 10 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 2 } } }