PC-Compounds ::= { { id { id cid 59949683 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { s, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 11 }, aid2 { 8, 11, 9, 20, 9, 10, 11, 6, 7, 9, 12, 8, 13, 14, 15, 16, 17, 10, 18, 19 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 7, below 12, parity counterclockwise, 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 }, conformers { { x { { -17974, 10, -4 }, { 15108, 10, -4 }, { 18884, 10, -4 }, { -27975, 10, -4 }, { 15998, 10, -4 }, { 4477, 10, -4 }, { 29422, 10, -4 }, { -8904, 10, -4 }, { 16908, 10, -4 }, { -1578, 10, -3 }, { -30164, 10, -4 }, { 13878, 10, -4 }, { 6841, 10, -4 }, { 3656, 10, -4 }, { 32087, 10, -4 }, { 37444, 10, -4 }, { 29059, 10, -4 }, { -12349, 10, -4 }, { -39145, 10, -4 }, { 15624, 10, -4 } }, y { { -682, 10, -4 }, { 16864, 10, -4 }, { 11926, 10, -4 }, { 2317, 10, -4 }, { -6292, 10, -4 }, { -13127, 10, -4 }, { -13276, 10, -4 }, { -6491, 10, -4 }, { 8219, 10, -4 }, { -4015, 10, -4 }, { 4558, 10, -4 }, { -6478, 10, -4 }, { -13552, 10, -4 }, { -23544, 10, -4 }, { -13377, 10, -4 }, { -8095, 10, -4 }, { -23629, 10, -4 }, { -6649, 10, -4 }, { 9442, 10, -4 }, { 26211, 10, -4 } }, z { { 14656, 10, -4 }, { -9998, 10, -4 }, { 11829, 10, -4 }, { -8991, 10, -4 }, { -4122, 10, -4 }, { 3423, 10, -4 }, { -1827, 10, -4 }, { 1311, 10, -4 }, { 331, 10, -4 }, { -10385, 10, -4 }, { 3774, 10, -4 }, { -14891, 10, -4 }, { 14138, 10, -4 }, { 53, 10, -4 }, { 8798, 10, -4 }, { -7192, 10, -4 }, { -5365, 10, -4 }, { -20302, 10, -4 }, { 7299, 10, -4 }, { -7069, 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 "0392C27300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 107224, 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 { 30505, 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 { "10857977 72 16443358589099568075", "12423570 1 14172778893236392234", "124424 183 17677044642714856394", "12716758 59 14116977720359485843", "12897270 3 15338558370006686057", "12932741 1 17603872216847904107", "12932764 1 17845942925943855737", "14648413 74 17822584896591583004", "15076042 46 13768191754140067815", "15775835 57 18060144253576006297", "16945 1 18339089180932251018", "17357990 137 17130175068192450697", "17834069 17 18192175851901739795", "19973954 147 18187652430968675669", "20645464 45 17386001818692546553", "20653085 51 18408885114312294381", "207724 885 18200319796915974534", "21028194 46 18343304777459357323", "21130352 189 18260547792763755108", "230 275 18261382364775185377", "23402539 116 15050875383458263441", "23552423 10 17131837512863096375", "23557571 272 14764341626704703363", "369184 2 18272370897305878515", "5084963 1 18410013260123191823", "63268167 104 18343585131259582912", "8030462 33 17917436466037170473", "9939556 21 17846774109421424487" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2135, 10, -1 }, { 452, 10, -2 }, { 14, 10, -1 }, { 121, 10, -2 }, { 69, 10, -2 }, { 26, 10, -2 }, { -14, 10, -2 }, { 3, 10, -2 }, { 14, 10, -2 }, { -11, 10, -1 }, { 4, 10, -2 }, { 49, 10, -2 }, { 18, 10, -2 }, { -3, 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 { 418096, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1307, 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, 10, 14, 8, 9, 4, 16, 7, 11, 5, 15, 2, 3, 18, 12, 13, 6, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.08", "10 0.08", "11 0.23", "18 0.15", "19 0.15", "2 -0.65", "20 0.5", "3 -0.57", "4 -0.57", "5 0.06", "6 0.18", "8 -0.14", "9 0.66" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 hydrophobe", "3 2 3 9 anion", "5 1 4 8 10 11 rings" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }