PC-Compounds ::= { { id { id cid 6954 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, h, h, h }, charge { { aid 2, value -1 }, { aid 3, value -1 }, { aid 6, value -1 }, { aid 8, value 1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 11, 12, 12, 14, 14, 15, 16 }, aid2 { 13, 19, 8, 9, 8, 9, 10, 10, 11, 12, 14, 13, 15, 13, 16, 15, 16, 17, 18 }, order { single, single, single, single, double, double, single, double, single, single, single, double, single, single, double, double, 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 }, conformers { { x { { 2597, 10, -3 }, { 5589, 10, -4 }, { 5667, 10, -4 }, { 24774, 10, -4 }, { 24827, 10, -4 }, { -35878, 10, -4 }, { -35857, 10, -4 }, { 12238, 10, -4 }, { 12292, 10, -4 }, { -29788, 10, -4 }, { 5323, 10, -4 }, { 5348, 10, -4 }, { 1231, 10, -3 }, { -15587, 10, -4 }, { -8626, 10, -4 }, { -8602, 10, -4 }, { -14103, 10, -4 }, { -1406, 10, -3 }, { 29327, 10, -4 } }, y { { 24, 10, -4 }, { 35143, 10, -4 }, { -35134, 10, -4 }, { 24472, 10, -4 }, { -24419, 10, -4 }, { 10943, 10, -4 }, { -11011, 10, -4 }, { 24516, 10, -4 }, { -24491, 10, -4 }, { -29, 10, -4 }, { 12084, 10, -4 }, { -12076, 10, -4 }, { 11, 10, -4 }, { -15, 10, -4 }, { 12071, 10, -4 }, { -12089, 10, -4 }, { 21467, 10, -4 }, { -21496, 10, -4 }, { 8025, 10, -4 } }, z { { -2, 10, -4 }, { -6, 10, -4 }, { -6, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { 5, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { -4332, 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 "00001B2A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 612431, 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 { 56069, 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 18338234989288465301", "10967382 1 18338517555091864934", "12553582 1 18050570638498300843", "13140716 1 18266458895896779785", "13380535 76 17980760755258983436", "14648413 74 18408042909890726233", "15442244 35 18124880062699346505", "15490181 7 17977113679505859610", "15490181 8 18051683636122620958", "16945 1 18410573989683782277", "17990270 104 18409164390149854507", "193761 8 18410856551366366085", "19591789 44 18193565681822919734", "20510252 161 16685403652608257064", "20645477 70 18335410305974419319", "20871998 184 17408230370393562655", "21524375 3 17972310982582397729", "2334 1 17978228597075571433", "23526114 1 18410575080447259063", "23530152 11 18122627424897429663", "23552423 10 18412825802651433791", "23557571 272 17408523944847495334", "241688 4 17906172854131618738", "257057 1 18049714123034445795", "2748010 2 18264773331770893180", "3071541 12 18411423899129233485", "3091708 16 9217678215900913537", "352729 6 17762337319987445095", "54173680 148 17257371838881421131", "7364860 26 18411419514141366277", "81228 2 17545319679172931753" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27324, 10, -2 }, { 413, 10, -2 }, { 378, 10, -2 }, { 55, 10, -2 }, { 366, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { -271, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 58713, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1517, 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 "2010.05.05" }, value ivec { 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 { "19", "1 -0.53", "10 0.91", "11 0.13", "12 0.13", "13 0.08", "14 0.13", "15 -0.15", "16 -0.15", "17 0.15", "18 0.15", "19 0.45", "2 -0.52", "3 -0.52", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.52", "8 0.91", "9 0.91" } }, { 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 { "11", "1 1 donor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "6 11 12 13 14 15 16 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 5 } } }