PC-Compounds ::= { { id { id cid 57812800 }, 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 }, element { s, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12 }, aid2 { 7, 9, 11, 23, 11, 13, 24, 13, 7, 8, 15, 10, 11, 9, 13, 14, 16, 17, 12, 18, 19, 20, 21, 22 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 10, below 11, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 9, bottom 13, below 14, parity clockwise, 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 }, conformers { { x { { -5587, 10, -4 }, { -28846, 10, -4 }, { -13658, 10, -4 }, { 36105, 10, -4 }, { 27164, 10, -4 }, { 2368, 10, -4 }, { -10028, 10, -4 }, { 12794, 10, -4 }, { 12133, 10, -4 }, { -18572, 10, -4 }, { -17398, 10, -4 }, { -22311, 10, -4 }, { 25836, 10, -4 }, { 11431, 10, -4 }, { 1169, 10, -4 }, { 16641, 10, -4 }, { 16982, 10, -4 }, { -13219, 10, -4 }, { -27827, 10, -4 }, { -28083, 10, -4 }, { -28564, 10, -4 }, { -13542, 10, -4 }, { -33817, 10, -4 }, { 44775, 10, -4 } }, y { { -14953, 10, -4 }, { -11195, 10, -4 }, { -2988, 10, -4 }, { -5405, 10, -4 }, { 15501, 10, -4 }, { 6319, 10, -4 }, { -256, 10, -4 }, { -387, 10, -3 }, { -12731, 10, -4 }, { 9318, 10, -4 }, { -4779, 10, -4 }, { 21678, 10, -4 }, { 336, 10, -3 }, { -9631, 10, -4 }, { 11479, 10, -4 }, { -801, 10, -3 }, { -224, 10, -2 }, { 12525, 10, -4 }, { 4495, 10, -4 }, { 1924, 10, -3 }, { 28241, 10, -4 }, { 27508, 10, -4 }, { -14234, 10, -4 }, { -845, 10, -4 } }, z { { -13504, 10, -4 }, { 5111, 10, -4 }, { 19996, 10, -4 }, { 3654, 10, -4 }, { 2055, 10, -4 }, { 433, 10, -4 }, { -3761, 10, -4 }, { 1683, 10, -4 }, { -1068, 10, -3 }, { -11963, 10, -4 }, { 8501, 10, -4 }, { -3984, 10, -4 }, { 2458, 10, -4 }, { 10922, 10, -4 }, { 9136, 10, -4 }, { -19477, 10, -4 }, { -9047, 10, -4 }, { -21001, 10, -4 }, { -15368, 10, -4 }, { 4986, 10, -4 }, { -10139, 10, -4 }, { -1007, 10, -4 }, { 13003, 10, -4 }, { 4163, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0372274000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 201908, 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 { 50857, 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 { "12138202 97 18188479173650260703", "124424 183 18189323581595643390", "12932764 1 18342735273654776740", "13024252 1 17095514115331086375", "13839132 238 18116151056617707901", "14817 1 17678202433006813103", "15219456 202 18268997492357461407", "15279308 16 18338232670022112044", "15775835 57 18200033000769949340", "16945 1 18335150829134338127", "17844478 74 18337115656254716803", "19973954 147 18260828211184156004", "20645464 45 18188492354683358621", "20653085 51 17914613852496480269", "21028194 46 18060133262912710950", "21524375 3 18046612418086750917", "21930827 45 17825410491314583797", "21947302 44 17981317889942795693", "23402539 116 18262224569961443743", "2748010 2 18129388094263195526", "3248919 1 17313376855654486412", "369184 2 18260542346518409354", "5084963 1 18130779109742989942", "68250623 7 18117541947664854539", "81228 2 17822591433932734065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24293, 10, -2 }, { 436, 10, -2 }, { 173, 10, -2 }, { 133, 10, -2 }, { 278, 10, -2 }, { 28, 10, -2 }, { 33, 10, -2 }, { 106, 10, -2 }, { 57, 10, -2 }, { -47, 10, -2 }, { -59, 10, -2 }, { -83, 10, -2 }, { -22, 10, -2 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 481616, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1458, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 8, 16, 17, 28, 20, 29, 15, 11, 21, 12, 9, 26, 7, 19, 4, 27, 24, 10, 23, 22, 6, 25, 18, 5, 3, 13, 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 { "14", "1 -0.46", "11 0.66", "13 0.66", "15 0.36", "2 -0.65", "23 0.5", "24 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.9", "7 0.56", "8 0.33", "9 0.23" } }, { 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 { "10", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 2 3 11 anion", "3 4 5 13 anion", "5 1 6 7 8 9 rings" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }