PC-Compounds ::= { { id { id cid 2274241 }, 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, 41, 42 }, element { o, o, o, o, o, n, n, 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, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 15, 16, 18, 8, 8, 9, 15, 16, 16, 18, 37, 25, 10, 11, 26, 12, 27, 28, 13, 29, 30, 14, 31, 32, 14, 33, 34, 35, 36, 17, 18, 19, 20, 38, 21, 22, 23, 39, 24, 40, 25, 41, 25, 42 }, order { double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 17, ltop 15, lbottom 18, right 19, rtop 38, rbottom 20, parity opposite, type planar } }, 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, 41, 42 }, conformers { { x { { 17222, 10, -4 }, { 32147, 10, -4 }, { -1304, 10, -3 }, { -69335, 10, -4 }, { -69469, 10, -4 }, { 25279, 10, -4 }, { 9725, 10, -4 }, { -63554, 10, -4 }, { 38884, 10, -4 }, { 46168, 10, -4 }, { 4626, 10, -3 }, { 60747, 10, -4 }, { 60845, 10, -4 }, { 68076, 10, -4 }, { 15085, 10, -4 }, { 23081, 10, -4 }, { 1247, 10, -4 }, { -1661, 10, -4 }, { -907, 10, -3 }, { -22832, 10, -4 }, { -29695, 10, -4 }, { -29844, 10, -4 }, { -4311, 10, -3 }, { -4326, 10, -3 }, { -49893, 10, -4 }, { 39028, 10, -4 }, { 46058, 10, -4 }, { 41103, 10, -4 }, { 41271, 10, -4 }, { 46225, 10, -4 }, { 65827, 10, -4 }, { 6117, 10, -3 }, { 61281, 10, -4 }, { 65992, 10, -4 }, { 78285, 10, -4 }, { 68904, 10, -4 }, { 8164, 10, -4 }, { -7434, 10, -4 }, { -24578, 10, -4 }, { -24842, 10, -4 }, { -47955, 10, -4 }, { -48223, 10, -4 } }, y { { 21703, 10, -4 }, { -22543, 10, -4 }, { -14939, 10, -4 }, { -5101, 10, -4 }, { -3725, 10, -4 }, { -169, 10, -4 }, { -18215, 10, -4 }, { -2752, 10, -4 }, { 464, 10, -3 }, { 597, 10, -4 }, { -427, 10, -4 }, { 5118, 10, -4 }, { 408, 10, -3 }, { 73, 10, -4 }, { 9602, 10, -4 }, { -14173, 10, -4 }, { 4161, 10, -4 }, { -10344, 10, -4 }, { 12722, 10, -4 }, { 8819, 10, -4 }, { 6083, 10, -4 }, { 7608, 10, -4 }, { 2266, 10, -4 }, { 3793, 10, -4 }, { 1123, 10, -4 }, { 15598, 10, -4 }, { -10212, 10, -4 }, { 5047, 10, -4 }, { 3329, 10, -4 }, { -11323, 10, -4 }, { 1514, 10, -4 }, { 16076, 10, -4 }, { 14979, 10, -4 }, { -253, 10, -4 }, { 4051, 10, -4 }, { -10855, 10, -4 }, { -28255, 10, -4 }, { 23463, 10, -4 }, { 6923, 10, -4 }, { 9648, 10, -4 }, { 265, 10, -4 }, { 3004, 10, -4 } }, z { { -1023, 10, -4 }, { 452, 10, -4 }, { 509, 10, -4 }, { -10724, 10, -4 }, { 11184, 10, -4 }, { 21, 10, -4 }, { 504, 10, -4 }, { 161, 10, -4 }, { -93, 10, -4 }, { 12751, 10, -4 }, { -1251, 10, -3 }, { 12605, 10, -4 }, { -12621, 10, -4 }, { 206, 10, -4 }, { -436, 10, -4 }, { 349, 10, -4 }, { -205, 10, -4 }, { 303, 10, -4 }, { -481, 10, -4 }, { -32, 10, -3 }, { -12292, 10, -4 }, { 11818, 10, -4 }, { -12135, 10, -4 }, { 11976, 10, -4 }, { 0, 10, 0 }, { -53, 10, -3 }, { 14437, 10, -4 }, { 2141, 10, -3 }, { -21535, 10, -4 }, { -13392, 10, -4 }, { 21621, 10, -4 }, { 12882, 10, -4 }, { -13794, 10, -4 }, { -21272, 10, -4 }, { 82, 10, -4 }, { 66, 10, -3 }, { 788, 10, -4 }, { -836, 10, -4 }, { -2186, 10, -3 }, { 21265, 10, -4 }, { -21657, 10, -4 }, { 21614, 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 "0022B3C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 70368, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5083, 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 { "10 15 18040710412126859176", "10299344 5 15195566809873703053", "10670039 82 18189629259167118724", "11315181 36 15213024842931340853", "11646440 116 18272937132788267792", "11719270 70 18113612366116599778", "11796584 16 15647057062011290544", "11963148 33 18114457941713495122", "12236239 1 17632579344816099137", "12516196 113 18344145890653530905", "12596602 18 17203611480055663963", "12730499 353 17917997161813646422", "12916748 109 17561366166870403416", "13073987 5 18340487755422319425", "13140716 1 18266177417094905440", "13533116 47 18130788902643399870", "13583140 156 16660370294084896416", "13862211 1 18410291398189797408", "13914758 101 13551463753172225367", "14123256 10 18410857659156698607", "14251764 46 18343302570093931208", "14341114 176 15769775758184713344", "14849402 71 17774436226050635592", "14933364 13 15985106314275465808", "15537594 2 18272646844501684055", "17844677 252 15985110708206416336", "200 152 18341891875485644113", "21150785 3 17821732762226920292", "21267235 1 18341619212990599068", "21344244 181 17774737385279052350", "21521721 280 18272652398237236992", "21641784 216 17968956188387281780", "22224240 67 18412257363877508146", "22956985 138 17754727231526447642", "23035841 295 17131833161781384127", "23198884 109 16702305650309191447", "23516275 137 14763528022185796742", "23536379 177 15769779039729410348", "23559900 14 18189618418184587241", "23569917 315 18335706010004637570", "23569943 247 17700430087134355670", "29717793 49 13334737907914169618", "335352 9 18410295835323407830", "34797466 226 16515697631922403606", "3545911 37 18410855464634372542", "3633792 109 13551458255956964561", "4073 2 17060051605808710590", "4325135 7 18261111876604471007", "5104073 3 18266739073862075601", "542803 24 14333406744311452880", "5758199 1 18273498978644683698", "58260988 647 16342881836841612062", "59682541 35 18336264638591984121", "59755656 215 18410291402073197623", "7495541 125 17313109682792745220" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4702, 10, -1 }, { 1752, 10, -2 }, { 145, 10, -2 }, { 12, 10, -1 }, { 558, 10, -2 }, { 39, 10, -2 }, { -1, 10, -2 }, { 27, 10, -2 }, { 15, 10, -2 }, { -7, 10, -1 }, { 3, 10, -2 }, { 0, 10, 0 }, { -14, 10, -2 }, { -6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1016141, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2538, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "26", "1 -0.57", "15 0.62", "16 0.69", "17 0.03", "18 0.62", "19 -0.18", "2 -0.57", "20 0.03", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.13", "3 -0.57", "37 0.37", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "41 0.15", "42 0.15", "5 -0.52", "6 -0.42", "7 -0.49", "8 0.91", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 46, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 7 donor", "6 20 21 22 23 24 25 rings", "6 6 7 15 16 17 18 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }