PC-Compounds ::= { { id { id cid 5320418 }, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, element { o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 15, 16, 16, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 27, 27, 27, 28 }, aid2 { 12, 18, 14, 19, 15, 24, 14, 33, 17, 37, 21, 39, 19, 24, 25, 40, 28, 12, 13, 14, 15, 17, 19, 29, 16, 17, 21, 20, 23, 22, 24, 30, 31, 26, 27, 25, 28, 26, 32, 34, 35, 36, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 4, bottom 11, below 29, parity any, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 5392, 10, -4 }, { -30869, 10, -4 }, { 226, 10, -3 }, { -16636, 10, -4 }, { -41311, 10, -4 }, { -16085, 10, -4 }, { -48351, 10, -4 }, { 23301, 10, -4 }, { 41251, 10, -4 }, { 19295, 10, -4 }, { -16384, 10, -4 }, { -5895, 10, -4 }, { -27949, 10, -4 }, { -17631, 10, -4 }, { -7514, 10, -4 }, { -19363, 10, -4 }, { -2978, 10, -3 }, { 16677, 10, -4 }, { -37218, 10, -4 }, { 21955, 10, -4 }, { -20868, 10, -4 }, { 3373, 10, -3 }, { 23146, 10, -4 }, { 16119, 10, -4 }, { 34801, 10, -4 }, { 40074, 10, -4 }, { 39889, 10, -4 }, { 17963, 10, -4 }, { -10316, 10, -4 }, { -15042, 10, -4 }, { -3121, 10, -3 }, { 49185, 10, -4 }, { -14204, 10, -4 }, { 47153, 10, -4 }, { 45231, 10, -4 }, { 32352, 10, -4 }, { -39726, 10, -4 }, { 1225, 10, -3 }, { -17002, 10, -4 }, { 49122, 10, -4 } }, y { { -5835, 10, -4 }, { -25954, 10, -4 }, { 22611, 10, -4 }, { -27749, 10, -4 }, { 14822, 10, -4 }, { 364, 10, -2 }, { -1344, 10, -3 }, { 30019, 10, -4 }, { -23712, 10, -4 }, { -37391, 10, -4 }, { -8851, 10, -4 }, { -487, 10, -4 }, { -3578, 10, -4 }, { -23561, 10, -4 }, { 1321, 10, -3 }, { 18521, 10, -4 }, { 9984, 10, -4 }, { -3509, 10, -4 }, { -14428, 10, -4 }, { 9274, 10, -4 }, { 33285, 10, -4 }, { 10872, 10, -4 }, { -14661, 10, -4 }, { 21274, 10, -4 }, { -13005, 10, -4 }, { -246, 10, -4 }, { 2425, 10, -3 }, { -28117, 10, -4 }, { -2873, 10, -3 }, { 38942, 10, -4 }, { 36704, 10, -4 }, { 989, 10, -4 }, { -37162, 10, -4 }, { 23779, 10, -4 }, { 27862, 10, -4 }, { 31566, 10, -4 }, { 23423, 10, -4 }, { -29634, 10, -4 }, { 46012, 10, -4 }, { -20603, 10, -4 } }, z { { -12563, 10, -4 }, { 784, 10, -4 }, { -9221, 10, -4 }, { -18092, 10, -4 }, { 9155, 10, -4 }, { 15098, 10, -4 }, { 933, 10, -3 }, { -14281, 10, -4 }, { 1317, 10, -3 }, { 5934, 10, -4 }, { -3647, 10, -4 }, { -7054, 10, -4 }, { 1777, 10, -4 }, { -46, 10, -2 }, { -5099, 10, -4 }, { 26, 10, -3 }, { 3874, 10, -4 }, { -5128, 10, -4 }, { 457, 10, -3 }, { -3314, 10, -4 }, { 2082, 10, -4 }, { 4094, 10, -4 }, { 275, 10, -4 }, { -9585, 10, -4 }, { 7735, 10, -4 }, { 9664, 10, -4 }, { 6739, 10, -4 }, { -1954, 10, -4 }, { 168, 10, -3 }, { -5265, 10, -4 }, { 994, 10, -4 }, { 15476, 10, -4 }, { -17995, 10, -4 }, { 14938, 10, -4 }, { -2105, 10, -4 }, { 9839, 10, -4 }, { 13364, 10, -4 }, { -11264, 10, -4 }, { 16247, 10, -4 }, { 17962, 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 "00512EE200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1093722, 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 { 7117, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18410295847527957218", "11370993 70 17982725277627101665", "12422481 6 18120964749427756873", "12553582 1 18125165080791597655", "12633257 1 17976246946916369890", "12788726 201 18267602366552344385", "13004483 165 18338784685300021011", "13140716 1 18339360876189028080", "13965767 371 17769976473859492275", "14081887 123 18343011207580532408", "14178342 30 18337382760740425056", "14223421 5 18410009901485003748", "14787075 74 17625255695247706832", "14790565 3 17902803194828161804", "15927050 60 14954615000299098132", "16110190 28 17977095765793841674", "16945 1 18409735040684271157", "17349148 13 18340189809557531573", "17492 89 18407478868525690051", "1813 80 17167864170624038332", "20715895 44 18194118513440676665", "20739085 24 18259984877665963884", "21033648 29 17343197663836364930", "21421861 104 18263381281536380345", "23184049 29 18409733928282278141", "23559900 14 18408881810991794348", "2748010 2 17977947882271181964", "34934 24 18269554013035095015", "350125 39 18410575106839756236", "352729 6 18269565948886581461", "392239 28 17912069853320784192", "5104073 3 18410293601143985289", "6287921 2 18411415137991899282", "6823239 73 18129395817115716094", "7097593 13 18336264531412999458", "9709674 26 18269551637454132039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51753, 10, -2 }, { 766, 10, -2 }, { 444, 10, -2 }, { 117, 10, -2 }, { 34, 10, -2 }, { 27, 10, -2 }, { 11, 10, -2 }, { -115, 10, -2 }, { -322, 10, -2 }, { -11, 10, -2 }, { -23, 10, -2 }, { -15, 10, -2 }, { 12, 10, -2 }, { -126, 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 { 1174977, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2696, 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, 6, 7, 3, 5, 4, 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 { "34", "1 -0.17", "10 -0.57", "11 -0.14", "12 0.08", "13 0.09", "14 0.7", "15 0.08", "16 -0.14", "17 0.08", "18 0.08", "19 0.63", "2 -0.43", "20 0.09", "21 0.42", "22 -0.14", "23 0.09", "24 0.63", "25 0.08", "26 -0.15", "27 0.14", "28 0.42", "3 -0.23", "32 0.15", "33 0.4", "37 0.45", "38 0.06", "39 0.4", "4 -0.68", "40 0.45", "5 -0.53", "6 -0.68", "7 -0.57", "8 -0.57", "9 -0.53" } }, { 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 { 28, 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 { "14", "1 1 acceptor", "1 10 acceptor", "1 4 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 2 11 13 14 19 rings", "6 11 12 13 15 16 17 rings", "6 18 20 22 23 25 26 rings", "7 1 3 12 15 18 20 24 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 60 } } }