PC-Compounds ::= { { id { id cid 160506 }, 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 { n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 2, 7, 28, 3, 4, 20, 5, 21, 22, 8, 9, 23, 6, 24, 25, 7, 26, 27, 29, 30, 10, 12, 11, 13, 14, 31, 15, 32, 16, 33, 17, 34, 18, 35, 19, 36, 18, 37, 19, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 4, below 20, 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 { { -24638, 10, -4 }, { -12818, 10, -4 }, { -14796, 10, -4 }, { -585, 10, -4 }, { -27442, 10, -4 }, { -39465, 10, -4 }, { -36694, 10, -4 }, { 12486, 10, -4 }, { 721, 10, -4 }, { 22414, 10, -4 }, { -5326, 10, -4 }, { 13912, 10, -4 }, { 79, 10, -2 }, { 34361, 10, -4 }, { -4135, 10, -4 }, { 2586, 10, -3 }, { 909, 10, -3 }, { 36084, 10, -4 }, { 3072, 10, -4 }, { -11744, 10, -4 }, { -6398, 10, -4 }, { -15587, 10, -4 }, { -2134, 10, -4 }, { -26093, 10, -4 }, { -29229, 10, -4 }, { -41883, 10, -4 }, { -48225, 10, -4 }, { -26033, 10, -4 }, { -45209, 10, -4 }, { -35705, 10, -4 }, { 21167, 10, -4 }, { -10887, 10, -4 }, { 6386, 10, -4 }, { 12504, 10, -4 }, { 42326, 10, -4 }, { -8805, 10, -4 }, { 27234, 10, -4 }, { 14651, 10, -4 }, { 45393, 10, -4 }, { 399, 10, -3 } }, y { { -1288, 10, -4 }, { 6955, 10, -4 }, { 21264, 10, -4 }, { 537, 10, -4 }, { 27549, 10, -4 }, { 18447, 10, -4 }, { 4285, 10, -4 }, { 799, 10, -3 }, { -14314, 10, -4 }, { 742, 10, -3 }, { -23478, 10, -4 }, { 15029, 10, -4 }, { -18065, 10, -4 }, { 1423, 10, -3 }, { -37056, 10, -4 }, { 21838, 10, -4 }, { -31643, 10, -4 }, { 21438, 10, -4 }, { -41138, 10, -4 }, { 707, 10, -3 }, { 27822, 10, -4 }, { 21207, 10, -4 }, { 122, 10, -3 }, { 29241, 10, -4 }, { 37329, 10, -4 }, { 18182, 10, -4 }, { 22545, 10, -4 }, { -1809, 10, -4 }, { -2168, 10, -4 }, { 4201, 10, -4 }, { 182, 10, -3 }, { -2044, 10, -3 }, { 15429, 10, -4 }, { -11002, 10, -4 }, { 13911, 10, -4 }, { -44451, 10, -4 }, { 27403, 10, -4 }, { -34826, 10, -4 }, { 26726, 10, -4 }, { -5171, 10, -3 } }, z { { 1525, 10, -4 }, { -1292, 10, -4 }, { 3901, 10, -4 }, { 5226, 10, -4 }, { -1888, 10, -4 }, { 373, 10, -4 }, { -4612, 10, -4 }, { 2669, 10, -4 }, { 1984, 10, -4 }, { 12207, 10, -4 }, { 10315, 10, -4 }, { -909, 10, -3 }, { -9167, 10, -4 }, { 987, 10, -3 }, { 7352, 10, -4 }, { -11426, 10, -4 }, { -12129, 10, -4 }, { -1946, 10, -4 }, { -387, 10, -3 }, { -12205, 10, -4 }, { 1442, 10, -4 }, { 14858, 10, -4 }, { 16127, 10, -4 }, { -12643, 10, -4 }, { 2715, 10, -4 }, { 11074, 10, -4 }, { -4779, 10, -4 }, { 11621, 10, -4 }, { -2193, 10, -4 }, { -15534, 10, -4 }, { 21424, 10, -4 }, { 1913, 10, -3 }, { -16867, 10, -4 }, { -1597, 10, -3 }, { 17247, 10, -4 }, { 13791, 10, -4 }, { -20653, 10, -4 }, { -20899, 10, -4 }, { -3773, 10, -4 }, { -6185, 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 "000272FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 48579, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25373, 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 { "10090160 65 18335969931522738605", "11578080 2 11981800854153506477", "11833330 49 17617930774252190313", "12054548 360 17256528513478572428", "12553582 1 17112977925098716370", "12643181 29 18411149035467805364", "12788726 201 17756988174791839786", "13140716 1 18338798918473363817", "13538477 17 17972590258873612360", "13583140 156 17343213332584124264", "13681431 1 17838060294924162458", "14955137 171 16832093940172382225", "15042514 8 18048880985262550162", "15490181 8 18408608054139905953", "15502722 9 18268149760402887637", "15906896 17 18046061824601018922", "16752209 62 18051123997652385786", "16945 1 18192150627347820320", "20567600 347 18412538817094694895", "20645476 183 18263362645615572364", "21524375 3 18335412499879800833", "21731228 192 18410569600027135848", "22112679 90 17256831398951688568", "2255824 54 18194685852396149431", "22907989 373 17832149689801441429", "23366157 5 18046067060350515473", "23419403 2 17395631221274897266", "23557571 272 17695632140534016624", "23559900 14 17978502045402237433", "23598288 3 17901107735202236666", "23728640 28 18267007539794439490", "2748010 2 18265638600256862435", "3091708 16 9264747196358052635", "3187 122 16612465920761278553", "34934 24 17040923633315346745", "352729 6 18336270157804495377", "4409770 3 18122347053632251726", "458136 41 18340222790574539105", "474229 33 18337107994650265347", "532947 4 18197221347975158142", "6138700 20 18052258398038381870", "6443956 14 17979635633031449632", "7164475 11 17759525865030285380", "7364860 26 18126279736305390417", "81228 2 17693932303598315747", "81539 233 18337381652491293077", "84936 182 18200873954992363033", "90316 7 17619074270819574642", "9981440 41 18410285904816233617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38603, 10, -2 }, { 525, 10, -2 }, { 501, 10, -2 }, { 112, 10, -2 }, { 215, 10, -2 }, { 582, 10, -2 }, { -3, 10, -2 }, { -646, 10, -2 }, { -3, 10, -2 }, { -58, 10, -2 }, { -55, 10, -2 }, { -61, 10, -2 }, { 21, 10, -2 }, { 31, 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 { 828796, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2098, 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 "2012.02.08" }, value ivec { 1, 7, 6, 9, 5, 2, 8, 4, 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 { "27", "1 -0.9", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.27", "28 0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.29", "40 0.15", "7 0.27", "8 -0.14", "9 -0.14" } }, { 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 { 42, 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 { "5", "1 1 cation", "1 1 donor", "6 1 2 3 5 6 7 rings", "6 8 10 12 14 16 18 rings", "6 9 11 13 15 17 19 rings" } } }, count { heavy-atom 19, 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 1 } } }