PC-Compounds ::= { { id { id cid 63795137 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value 1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15 }, aid2 { 10, 22, 6, 6, 8, 8, 12, 13, 20, 21, 14, 10, 11, 13, 12, 14, 16, 15, 17, 18, 15, 19 }, order { single, single, single, double, single, double, 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 }, conformers { { x { { 25131, 10, -4 }, { 22737, 10, -4 }, { 23212, 10, -4 }, { -37298, 10, -4 }, { -31305, 10, -4 }, { 18688, 10, -4 }, { 10144, 10, -4 }, { -28454, 10, -4 }, { 2018, 10, -4 }, { 12028, 10, -4 }, { -11394, 10, -4 }, { 8625, 10, -4 }, { 5456, 10, -4 }, { -14799, 10, -4 }, { -4788, 10, -4 }, { -19052, 10, -4 }, { 13086, 10, -4 }, { -3267, 10, -4 }, { -7223, 10, -4 }, { 12236, 10, -4 }, { 18958, 10, -4 }, { 30983, 10, -4 } }, y { { 9127, 10, -4 }, { -23537, 10, -4 }, { -21132, 10, -4 }, { 2914, 10, -4 }, { -18097, 10, -4 }, { -18072, 10, -4 }, { 35552, 10, -4 }, { -5958, 10, -4 }, { 15056, 10, -4 }, { 5377, 10, -4 }, { 11297, 10, -4 }, { -8061, 10, -4 }, { 29494, 10, -4 }, { -2141, 10, -4 }, { -11818, 10, -4 }, { 18994, 10, -4 }, { 30675, 10, -4 }, { 35125, 10, -4 }, { -22355, 10, -4 }, { 45393, 10, -4 }, { 31249, 10, -4 }, { 1418, 10, -4 } }, z { { -248, 10, -3 }, { -9853, 10, -4 }, { 11963, 10, -4 }, { -29, 10, -3 }, { 1845, 10, -4 }, { 679, 10, -4 }, { 8208, 10, -4 }, { 447, 10, -4 }, { -26, 10, -2 }, { -1762, 10, -4 }, { -1881, 10, -4 }, { -206, 10, -4 }, { -4257, 10, -4 }, { -325, 10, -4 }, { 513, 10, -4 }, { -2524, 10, -4 }, { -12046, 10, -4 }, { -7782, 10, -4 }, { 1736, 10, -4 }, { 6561, 10, -4 }, { 10993, 10, -4 }, { -1764, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03CD6FC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 462953, 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 { 50909, 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 { "1 1 18121781891765333245", "10967382 1 18409731755208096341", "13140716 1 17977386366947711057", "13380535 76 17404301192656531508", "14648413 74 18335984276486588793", "14817 1 7802973305079491040", "15502708 68 18122621922975836105", "16945 1 18339079414292495653", "17990270 104 18410013268903173387", "19021347 4 17473260358537311481", "193761 8 18193277390780836516", "20510252 161 17621308040344636272", "20645477 70 18195244640901366239", "20711985 344 17834972870557960775", "20871998 184 17911226222547768166", "20871998 22 18340208462310503222", "21524375 3 17691970779149356333", "2334 1 18409730621194428821", "23419403 2 17682070566221075132", "23552423 10 18187373111907331111", "23557571 272 18125158230582926750", "241688 4 18265617567611856744", "257057 1 18264192647881870579", "2748010 2 18337946775429036917", "305870 269 18049995894411541625", "3071541 236 16752105035633362544", "7364860 26 18341053033279702437", "81228 2 17833552297255399793" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2644, 10, -1 }, { 405, 10, -2 }, { 344, 10, -2 }, { 77, 10, -2 }, { 379, 10, -2 }, { 181, 10, -2 }, { -5, 10, -2 }, { -18, 10, -1 }, { -14, 10, -2 }, { -257, 10, -2 }, { -36, 10, -2 }, { -36, 10, -2 }, { -1, 10, -1 }, { 15, 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 { 557715, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1493, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 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 { "20", "1 -0.53", "10 0.08", "11 -0.15", "12 0.13", "13 0.41", "14 0.13", "15 -0.15", "16 0.15", "19 0.15", "2 -0.52", "20 0.36", "21 0.36", "22 0.45", "3 -0.52", "4 -0.52", "5 -0.52", "6 0.91", "7 -0.99", "8 0.91", "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 { 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 { "10", "1 1 donor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 7 cation", "1 7 donor", "6 9 10 11 12 14 15 rings" } } }, count { heavy-atom 15, 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 4 } } }