PC-Compounds ::= { { id { id cid 13689 }, 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, s, p, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 5, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 8, 10, 9, 10, 4, 5, 6, 7, 11, 12, 10, 9, 15, 16, 17, 18, 13, 19, 20, 14, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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 { { -25265, 10, -4 }, { -21137, 10, -4 }, { 9262, 10, -4 }, { 24219, 10, -4 }, { 7863, 10, -4 }, { 8134, 10, -4 }, { -123, 10, -3 }, { -3982, 10, -3 }, { -38108, 10, -4 }, { -1397, 10, -3 }, { 28621, 10, -4 }, { 10352, 10, -4 }, { 42707, 10, -4 }, { 8371, 10, -4 }, { -48927, 10, -4 }, { -40442, 10, -4 }, { -4527, 10, -3 }, { -39612, 10, -4 }, { 28379, 10, -4 }, { 21914, 10, -4 }, { 20616, 10, -4 }, { 3463, 10, -4 }, { 46425, 10, -4 }, { 43032, 10, -4 }, { 49472, 10, -4 }, { 10217, 10, -4 }, { -183, 10, -3 }, { 1513, 10, -3 } }, y { { 13432, 10, -4 }, { -2949, 10, -4 }, { 747, 10, -4 }, { 3334, 10, -4 }, { -15426, 10, -4 }, { 5056, 10, -4 }, { 7468, 10, -4 }, { 4509, 10, -4 }, { 2792, 10, -4 }, { 6173, 10, -4 }, { 1668, 10, -3 }, { -21691, 10, -4 }, { 16499, 10, -4 }, { -36623, 10, -4 }, { 10108, 10, -4 }, { -5203, 10, -4 }, { -4449, 10, -4 }, { 12289, 10, -4 }, { 21919, 10, -4 }, { 21784, 10, -4 }, { -19614, 10, -4 }, { -17721, 10, -4 }, { 26663, 10, -4 }, { 11113, 10, -4 }, { 11269, 10, -4 }, { -41783, 10, -4 }, { -38841, 10, -4 }, { -40665, 10, -4 } }, z { { 1379, 10, -3 }, { -10319, 10, -4 }, { -6295, 10, -4 }, { -386, 10, -4 }, { -4976, 10, -4 }, { -2071, 10, -3 }, { 3991, 10, -4 }, { 7605, 10, -4 }, { -7373, 10, -4 }, { 2683, 10, -4 }, { 1478, 10, -4 }, { 7497, 10, -4 }, { 7018, 10, -4 }, { 5996, 10, -4 }, { 9926, 10, -4 }, { 1264, 10, -3 }, { -11364, 10, -4 }, { -12627, 10, -4 }, { -8128, 10, -4 }, { 8457, 10, -4 }, { 10665, 10, -4 }, { 15013, 10, -4 }, { 8576, 10, -4 }, { 16547, 10, -4 }, { 178, 10, -4 }, { 15459, 10, -4 }, { 2692, 10, -4 }, { -1613, 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 "0000357900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 54905, 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 { 15232, 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 { "12119455 92 17896020165951544204", "12346645 44 18202565081274678401", "124424 183 15213290954683459117", "12932764 1 18196391225106734613", "14178342 30 18261973902584823689", "14787075 74 17911793892912717335", "15502708 68 18334850598198898122", "15775835 57 18202284718641795297", "15852999 172 17967816063242071483", "170605 34 17988932158093950676", "18186145 218 18413394249957564732", "18915476 22 18044351873655951415", "201361 129 18270405988006030441", "204376 136 18335139847008444232", "20645477 70 18190170197154606647", "20711985 344 10158608334128328758", "21061003 4 17683528329756124251", "21499 59 18409726304678521212", "21524375 3 18201718487707880224", "23236772 104 17988925600021625185", "23402539 116 18059285582403039716", "23419403 2 12627213110479842374", "23598291 2 18057892333439744749", "298252 57 17060337478631303108", "305870 269 18410294674859590592", "3248919 1 17459208334221439609", "3250762 1 17610602138701436868", "4340502 62 18335428980502570795", "474 4 18340491152662894401", "633830 44 18272939331785175292", "7364860 26 18268713809630676794", "81228 2 17685501240216002698", "81539 233 18334853909433930596" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27707, 10, -2 }, { 65, 10, -1 }, { 276, 10, -2 }, { 135, 10, -2 }, { 6, 10, -1 }, { 36, 10, -1 }, { -35, 10, -2 }, { -439, 10, -2 }, { 116, 10, -2 }, { -257, 10, -2 }, { 116, 10, -2 }, { 45, 10, -2 }, { -15, 10, -2 }, { -47, 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 { 495729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1798, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 3, 81, 58, 61, 66, 69, 13, 79, 70, 43, 35, 65, 60, 25, 6, 74, 71, 52, 33, 10, 12, 16, 49, 24, 5, 73, 11, 17, 14, 28, 80, 77, 4, 67, 37, 27, 50, 31, 22, 62, 26, 44, 56, 36, 48, 9, 32, 57, 72, 46, 8, 78, 39, 75, 29, 15, 54, 18, 40, 23, 53, 82, 34, 7, 64, 2, 30, 45, 21, 83, 47, 19, 68, 55, 63, 59, 76, 38, 51, 41, 42, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.37", "10 0.73", "11 0.28", "12 0.28", "2 -0.37", "3 1.56", "4 -0.55", "5 -0.55", "6 -0.7", "7 -0.77", "8 0.23", "9 0.23" } }, { 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 { 58, 10, -1 } }, { 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 { "3", "1 6 acceptor", "1 7 acceptor", "5 1 2 8 9 10 rings" } } }, count { heavy-atom 14, 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 } } }