PC-Compounds ::= { { id { id cid 53556044 }, 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 }, element { br, o, n, n, n, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20 }, aid2 { 19, 12, 6, 12, 21, 7, 8, 14, 31, 32, 7, 10, 13, 9, 12, 14, 16, 11, 22, 15, 17, 15, 23, 18, 24, 19, 25, 26, 27, 28, 20, 29, 20, 30 }, order { single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { -51425, 10, -4 }, { -7261, 10, -4 }, { 14411, 10, -4 }, { 433, 10, -3 }, { -15949, 10, -4 }, { 23271, 10, -4 }, { 18106, 10, -4 }, { -3971, 10, -4 }, { -18489, 10, -4 }, { 37013, 10, -4 }, { 45742, 10, -4 }, { 808, 10, -4 }, { 26967, 10, -4 }, { -2404, 10, -3 }, { 40728, 10, -4 }, { -2665, 10, -3 }, { 60441, 10, -4 }, { -37753, 10, -4 }, { -40363, 10, -4 }, { -45915, 10, -4 }, { 18197, 10, -4 }, { 40876, 10, -4 }, { 23201, 10, -4 }, { 47431, 10, -4 }, { -22305, 10, -4 }, { 63388, 10, -4 }, { 63369, 10, -4 }, { 66066, 10, -4 }, { -42208, 10, -4 }, { -5658, 10, -3 }, { -20158, 10, -4 }, { -5991, 10, -4 } }, y { { -1705, 10, -3 }, { -21313, 10, -4 }, { -15927, 10, -4 }, { 7667, 10, -4 }, { 224, 10, -2 }, { -6619, 10, -4 }, { 5129, 10, -4 }, { -1018, 10, -4 }, { 1774, 10, -4 }, { -9086, 10, -4 }, { 342, 10, -4 }, { -13827, 10, -4 }, { 14516, 10, -4 }, { 13145, 10, -4 }, { 12137, 10, -4 }, { -7233, 10, -4 }, { -2173, 10, -4 }, { 15509, 10, -4 }, { -4871, 10, -4 }, { 65, 10, -2 }, { -24385, 10, -4 }, { -18295, 10, -4 }, { 23744, 10, -4 }, { 19559, 10, -4 }, { -16062, 10, -4 }, { -764, 10, -3 }, { -803, 10, -3 }, { 7217, 10, -4 }, { 24333, 10, -4 }, { 8491, 10, -4 }, { 30579, 10, -4 }, { 20908, 10, -4 } }, z { { 16571, 10, -4 }, { -13371, 10, -4 }, { -7763, 10, -4 }, { 353, 10, -3 }, { -13373, 10, -4 }, { -2282, 10, -4 }, { 3181, 10, -4 }, { -1392, 10, -4 }, { -541, 10, -4 }, { -244, 10, -3 }, { 2954, 10, -4 }, { -8044, 10, -4 }, { 8562, 10, -4 }, { -6411, 10, -4 }, { 8447, 10, -4 }, { 6301, 10, -4 }, { 2836, 10, -4 }, { -5439, 10, -4 }, { 7272, 10, -4 }, { 1401, 10, -4 }, { -11923, 10, -4 }, { -6741, 10, -4 }, { 12907, 10, -4 }, { 12701, 10, -4 }, { 10941, 10, -4 }, { 11849, 10, -4 }, { -5945, 10, -4 }, { 2439, 10, -4 }, { -9963, 10, -4 }, { 207, 10, -3 }, { -17581, 10, -4 }, { -14253, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0331334C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 70198, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 457, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18338226176812399808", "12107183 9 16811772821997003608", "12236239 1 15502381119000184633", "12403259 118 18260823821500810604", "12403259 415 18343860035258480448", "12403814 3 18411131459433013911", "12507560 40 18409166636122299208", "12596602 18 16732986457167353648", "13140716 1 17987228005855873154", "13214271 11 18408319978442065765", "13583140 156 17750774636708690084", "13675066 3 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18187649063967737789", "23559900 14 18042409019266583182", "23569943 247 16342315540850652910", "335352 9 18130784556420690196", "350125 39 17986667284426079734", "5104073 3 18338235959840279131", "59755656 520 16773804709388243062", "602551 16 17676776451871545722", "69090 78 18202274827384736870", "7495541 125 18333453166338864472", "81228 2 17623258960282211326" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39672, 10, -2 }, { 115, 10, -1 }, { 194, 10, -2 }, { 116, 10, -2 }, { 406, 10, -2 }, { 16, 10, -2 }, { 3, 10, -2 }, { -126, 10, -2 }, { 418, 10, -2 }, { -153, 10, -2 }, { -38, 10, -2 }, { -58, 10, -2 }, { -24, 10, -2 }, { 183, 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 { 860808, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2221, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 4, 5, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.11", "10 -0.15", "11 -0.14", "12 0.63", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.15", "19 0.11", "2 -0.57", "20 -0.15", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.4", "32 0.4", "4 -0.63", "5 -0.9", "6 0.12", "7 0.18", "8 0.36", "9 0.09" } }, { 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 { 1, 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 3 4 6 7 8 12 rings", "6 6 7 10 11 13 15 rings", "6 9 14 16 18 19 20 rings" } } }, count { heavy-atom 20, 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 64 } } }