PC-Compounds ::= { { id { id cid 22379 }, 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 }, element { cl, o, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17 }, aid2 { 13, 10, 6, 8, 24, 10, 11, 30, 6, 7, 18, 19, 20, 21, 9, 22, 23, 10, 25, 26, 27, 28, 29, 12, 13, 14, 15, 16, 17, 31, 32, 33, 34, 17, 35, 36 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, 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, 36 }, conformers { { x { { -22046, 10, -4 }, { 1836, 10, -4 }, { 26013, 10, -4 }, { -9443, 10, -4 }, { 5046, 10, -3 }, { 38428, 10, -4 }, { 63596, 10, -4 }, { 14457, 10, -4 }, { 75625, 10, -4 }, { 1733, 10, -4 }, { -23066, 10, -4 }, { -29497, 10, -4 }, { -29768, 10, -4 }, { -42923, 10, -4 }, { -22439, 10, -4 }, { -43195, 10, -4 }, { -49772, 10, -4 }, { 49991, 10, -4 }, { 5019, 10, -3 }, { 38911, 10, -4 }, { 38849, 10, -4 }, { 64089, 10, -4 }, { 6405, 10, -3 }, { 25788, 10, -4 }, { 14384, 10, -4 }, { 14457, 10, -4 }, { 84903, 10, -4 }, { 75646, 10, -4 }, { 75609, 10, -4 }, { -7921, 10, -4 }, { -48201, 10, -4 }, { -18045, 10, -4 }, { -14547, 10, -4 }, { -29258, 10, -4 }, { -4868, 10, -3 }, { -60225, 10, -4 } }, y { { -27236, 10, -4 }, { 11, 10, -3 }, { -33, 10, -4 }, { 17, 10, -4 }, { 14, 10, -3 }, { -197, 10, -4 }, { 19, 10, -3 }, { -17, 10, -4 }, { 167, 10, -4 }, { 65, 10, -4 }, { 66, 10, -4 }, { 12241, 10, -4 }, { -11917, 10, -4 }, { 1243, 10, -3 }, { 25249, 10, -4 }, { -11725, 10, -4 }, { 449, 10, -4 }, { 9074, 10, -4 }, { -8576, 10, -4 }, { -9261, 10, -4 }, { 8462, 10, -4 }, { -8616, 10, -4 }, { 9034, 10, -4 }, { 8276, 10, -4 }, { -9007, 10, -4 }, { 8861, 10, -4 }, { 214, 10, -4 }, { -8737, 10, -4 }, { 9009, 10, -4 }, { 198, 10, -4 }, { 21823, 10, -4 }, { 25701, 10, -4 }, { 26547, 10, -4 }, { 33776, 10, -4 }, { -20972, 10, -4 }, { 596, 10, -4 } }, z { { 3159, 10, -4 }, { -13687, 10, -4 }, { -1983, 10, -4 }, { 6904, 10, -4 }, { -3748, 10, -4 }, { 5662, 10, -4 }, { 4079, 10, -4 }, { 6875, 10, -4 }, { -522, 10, -3 }, { -1419, 10, -4 }, { 3068, 10, -4 }, { 1347, 10, -4 }, { 1096, 10, -4 }, { -2431, 10, -4 }, { 3424, 10, -4 }, { -2681, 10, -4 }, { -4446, 10, -4 }, { -10105, 10, -4 }, { -1041, 10, -3 }, { 11815, 10, -4 }, { 12384, 10, -4 }, { 1059, 10, -3 }, { 1054, 10, -3 }, { -7896, 10, -4 }, { 13149, 10, -4 }, { 13309, 10, -4 }, { 585, 10, -4 }, { -11587, 10, -4 }, { -11673, 10, -4 }, { 16964, 10, -4 }, { -3859, 10, -4 }, { 13445, 10, -4 }, { -4054, 10, -4 }, { 2521, 10, -4 }, { -4292, 10, -4 }, { -739, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000576B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 480221, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10411042 1 18122063376313868227", "10968037 39 18335138700252039759", "11315181 36 18114184159138235484", "12091667 2 18333735719378415378", "12107183 9 17615118885349918024", "12236239 1 17749104482957090938", "13288520 33 18412544336317444199", "1420 363 16988847185643942670", "14251718 22 18413670214749378896", "14573314 32 18343025454419465934", "15716309 27 12391514179199807540", "17834072 33 18261394477205484820", "17834076 25 16008748013628071458", "17844677 252 18342463660160705552", "18927931 339 18341335565055920375", "19489759 90 18413670201563920128", "20645477 56 18410293580001632857", "20645477 70 16773524257409957422", "21033648 29 16916488286491213592", "21267235 1 18337112367043166619", "220451 1 17967532368395087570", "2297311 6 18343586247887912769", "23402539 116 18341324548760042901", "23557571 272 18130511859703563176", "23559900 14 18341042008209586208", "300161 21 18040709264953450322", "3545911 37 18410855451659598584", "4214541 1 18410011039814912984", "42788 4 18412262840050506920", "59755656 215 18341614789833914270", "59755656 520 16588024623462762522", "6327066 14 17825377480539826189", "67856867 119 18189339129367316500", "7062679 117 18409168826850999690" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33589, 10, -2 }, { 1536, 10, -2 }, { 185, 10, -2 }, { 84, 10, -2 }, { 3361, 10, -2 }, { 28, 10, -2 }, { 7, 10, -2 }, { -27, 10, -2 }, { 196, 10, -2 }, { -324, 10, -2 }, { -25, 10, -2 }, { 21, 10, -2 }, { 0, 10, 0 }, { -1, 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 { 662802, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2016, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 40, 48, 46, 17, 30, 8, 26, 50, 24, 37, 51, 15, 23, 35, 28, 44, 22, 12, 10, 18, 45, 34, 6, 42, 32, 14, 25, 9, 20, 43, 47, 33, 27, 31, 3, 49, 4, 38, 19, 29, 7, 2, 39, 16, 41, 5, 21, 11, 13 } } } } }, 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 -0.18", "10 0.57", "11 0.12", "12 -0.14", "13 0.18", "14 -0.15", "15 0.14", "16 -0.15", "17 -0.15", "2 -0.57", "24 0.36", "3 -0.9", "30 0.37", "31 0.15", "35 0.15", "36 0.15", "4 -0.55", "6 0.27", "8 0.33" } }, { 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 { 7, 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 cation", "1 3 donor", "1 4 donor", "1 9 hydrophobe", "6 11 12 13 14 16 17 rings" } } }, count { heavy-atom 17, 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 2 } } }