PC-Compounds ::= { { id { id cid 69708271 }, 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 }, element { o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 9, 32, 10, 22, 35, 22, 6, 7, 11, 8, 10, 9, 12, 9, 13, 14, 15, 23, 16, 24, 25, 26, 27, 17, 18, 16, 28, 29, 19, 30, 20, 31, 21, 33, 21, 34, 22 }, order { single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -33356, 10, -4 }, { -3508, 10, -4 }, { 52074, 10, -4 }, { 619, 10, -2 }, { -24247, 10, -4 }, { -13315, 10, -4 }, { -33078, 10, -4 }, { -15147, 10, -4 }, { -27607, 10, -4 }, { -2081, 10, -4 }, { -26729, 10, -4 }, { -45157, 10, -4 }, { -5832, 10, -4 }, { 11986, 10, -4 }, { -38126, 10, -4 }, { -47575, 10, -4 }, { 14237, 10, -4 }, { 22772, 10, -4 }, { 27273, 10, -4 }, { 35808, 10, -4 }, { 38059, 10, -4 }, { 51649, 10, -4 }, { -19343, 10, -4 }, { -52331, 10, -4 }, { -11015, 10, -4 }, { -1198, 10, -4 }, { 2098, 10, -4 }, { -40479, 10, -4 }, { -56702, 10, -4 }, { 6007, 10, -4 }, { 2122, 10, -3 }, { -41943, 10, -4 }, { 28574, 10, -4 }, { 44075, 10, -4 }, { 61282, 10, -4 } }, y { { 28956, 10, -4 }, { -15173, 10, -4 }, { 487, 10, -3 }, { -413, 10, -4 }, { -5175, 10, -4 }, { 612, 10, -4 }, { 4913, 10, -4 }, { 14272, 10, -4 }, { 16998, 10, -4 }, { -6655, 10, -4 }, { -18707, 10, -4 }, { 1015, 10, -4 }, { 24331, 10, -4 }, { -4636, 10, -4 }, { -22329, 10, -4 }, { -12043, 10, -4 }, { -744, 10, -4 }, { -6653, 10, -4 }, { 1134, 10, -4 }, { -4774, 10, -4 }, { -881, 10, -4 }, { 1084, 10, -4 }, { -25968, 10, -4 }, { 8542, 10, -4 }, { 33694, 10, -4 }, { 20808, 10, -4 }, { 26583, 10, -4 }, { -32705, 10, -4 }, { -15227, 10, -4 }, { 786, 10, -4 }, { -9626, 10, -4 }, { 27989, 10, -4 }, { 4145, 10, -4 }, { -638, 10, -3 }, { 617, 10, -3 } }, z { { 1823, 10, -4 }, { -20393, 10, -4 }, { 20643, 10, -4 }, { 839, 10, -4 }, { -153, 10, -4 }, { -6192, 10, -4 }, { 3572, 10, -4 }, { -6331, 10, -4 }, { -175, 10, -4 }, { -11352, 10, -4 }, { 2169, 10, -4 }, { 10053, 10, -4 }, { -11858, 10, -4 }, { -6393, 10, -4 }, { 8279, 10, -4 }, { 1231, 10, -3 }, { 6812, 10, -4 }, { -15005, 10, -4 }, { 11404, 10, -4 }, { -10415, 10, -4 }, { 279, 10, -3 }, { 7573, 10, -4 }, { -994, 10, -4 }, { 13136, 10, -4 }, { -14177, 10, -4 }, { -21131, 10, -4 }, { -4657, 10, -4 }, { 10312, 10, -4 }, { 17229, 10, -4 }, { 13739, 10, -4 }, { -25342, 10, -4 }, { 6289, 10, -4 }, { 2176, 10, -3 }, { -17286, 10, -4 }, { 23768, 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 "0427A9EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 634576, 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 { 45829, 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 { "10 15 18201709700673986368", "10319926 262 18338229346339988794", "10366900 7 18341600538620651739", "11370993 144 17631466587250745507", "12107183 9 17610892392648907426", "12236239 1 17095528400186617046", "12403259 118 18410288116771902092", "12403259 415 17916877824109962270", "12507560 40 18270965643978141502", "12596602 18 17748824125268275056", "12633257 1 18339655507083317545", "12892183 10 18409162186889744762", "13140716 1 18192728941243206867", "13583140 156 18190718917612058472", "13675066 3 18273494564051364350", "14081887 123 18411142420247763931", "14178342 30 18188214195379267583", "14341114 176 18409452483797567512", "14341114 328 18040724657926549348", "14420673 8 17757267085953520138", "14787075 74 17604153726543198652", "15099037 37 18410014338434120981", "15163728 17 11670412633513353075", "167882 2 11310963624533328372", "16988056 13 11012103053984779531", "17349148 13 16443065002188378650", "1813 80 16298675988425710694", "18186145 218 16630528406013814430", "18219364 16 17489583459060257083", "18785283 64 17915174848356158304", "19377110 9 17749110032640613964", "19784866 240 16153709838299955091", "200 152 15574710300646686502", "20600515 1 18337971068344136437", "20645477 56 17775564256365822294", "20645477 70 13767927936058864546", "21033648 29 17703779297977275024", "21065199 12 18341052921711078374", "21650355 55 18261114088834342517", "22122407 14 15913063031512070475", "22182313 1 17988090993238980892", "22854114 59 17775573035078677439", "23198884 109 12103847864891625288", "23366157 5 17390244946224336597", "23402539 116 18259981599946735215", "23557571 272 18340219509177054084", "23559900 14 18121517768425240287", "27216 239 18130779058082063017", "2748010 2 17904225645779257015", "3009799 131 18261662741290022255", "339767 52 17894909646480740235", "474 4 15410898461302668798", "5104073 3 18269280058187534322", "602551 16 18335708268734681890", "633830 44 15266794238204246132", "7097593 13 17679014907316631522", "90316 7 17896043161201497517" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42429, 10, -2 }, { 1112, 10, -2 }, { 208, 10, -2 }, { 151, 10, -2 }, { 1037, 10, -2 }, { 105, 10, -2 }, { -15, 10, -2 }, { -197, 10, -2 }, { 573, 10, -2 }, { -339, 10, -2 }, { -15, 10, -2 }, { 113, 10, -2 }, { -25, 10, -2 }, { 59, 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 { 94272, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2254, 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, 12, 9, 10, 13, 7, 8, 3, 15, 14, 2, 16, 4, 11, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.51", "10 0.57", "11 -0.18", "12 -0.11", "13 0.18", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 0.63", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.45", "33 0.15", "34 0.15", "35 0.5", "4 -0.57", "5 0.33", "6 -0.24", "7 -0.2", "8 -0.18", "9 0.06" } }, { 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 { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 3 4 22 anion", "5 5 6 7 8 9 rings", "6 14 17 18 19 20 21 rings", "6 5 7 11 12 15 16 rings" } } }, count { heavy-atom 22, 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 } } }