PC-Compound ::= { id { id cid 69672812 }, 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, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 9, 25, 6, 10, 7, 10, 12, 20, 6, 7, 11, 8, 9, 15, 16, 13, 12, 14, 26, 17, 14, 27, 28, 18, 29, 19, 30, 22, 31, 21, 32, 21, 33, 23, 24, 34, 23, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, 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, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 2024, 10, -4 }, { 1783, 10, -4 }, { 8522, 10, -4 }, { 26765, 10, -4 }, { -14807, 10, -4 }, { -11013, 10, -4 }, { -4364, 10, -4 }, { -20498, 10, -4 }, { -777, 10, -3 }, { 10896, 10, -4 }, { -28244, 10, -4 }, { 24716, 10, -4 }, { -2111, 10, -3 }, { -3136, 10, -3 }, { -25028, 10, -4 }, { -251, 10, -2 }, { 3489, 10, -3 }, { -34161, 10, -4 }, { -34232, 10, -4 }, { 39647, 10, -4 }, { -38763, 10, -4 }, { 4801, 10, -3 }, { 50521, 10, -4 }, { 41968, 10, -4 }, { 6709, 10, -4 }, { -3646, 10, -3 }, { -23538, 10, -4 }, { -41727, 10, -4 }, { -21535, 10, -4 }, { -21665, 10, -4 }, { 33107, 10, -4 }, { -37689, 10, -4 }, { -37817, 10, -4 }, { -45874, 10, -4 }, { 56266, 10, -4 }, { 60713, 10, -4 }, { 47538, 10, -4 }, { 32485, 10, -4 }, { 4762, 10, -3 }, { 1451, 10, -3 }, { -1417, 10, -4 }, { 11002, 10, -4 } }, y { { 41642, 10, -4 }, { -8317, 10, -4 }, { 14794, 10, -4 }, { -15849, 10, -4 }, { 9247, 10, -4 }, { -4135, 10, -4 }, { 18627, 10, -4 }, { -15073, 10, -4 }, { 3212, 10, -3 }, { 1532, 10, -4 }, { 1337, 10, -3 }, { -2499, 10, -4 }, { 363, 10, -2 }, { 26917, 10, -4 }, { -19812, 10, -4 }, { -20866, 10, -4 }, { 6895, 10, -4 }, { -30345, 10, -4 }, { -31398, 10, -4 }, { -19948, 10, -4 }, { -36138, 10, -4 }, { 2292, 10, -4 }, { -11371, 10, -4 }, { -34674, 10, -4 }, { 46688, 10, -4 }, { 6267, 10, -4 }, { 46883, 10, -4 }, { 30142, 10, -4 }, { -15407, 10, -4 }, { -17289, 10, -4 }, { 17588, 10, -4 }, { -34035, 10, -4 }, { -35909, 10, -4 }, { -44338, 10, -4 }, { 9337, 10, -4 }, { -15082, 10, -4 }, { -38042, 10, -4 }, { -40141, 10, -4 }, { -37245, 10, -4 }, { 54083, 10, -4 }, { 51583, 10, -4 }, { 38653, 10, -4 } }, z { { 2349, 10, -4 }, { 132, 10, -4 }, { 1177, 10, -4 }, { -73, 10, -4 }, { 831, 10, -4 }, { 26, 10, -3 }, { 1288, 10, -4 }, { -244, 10, -4 }, { 1868, 10, -4 }, { 604, 10, -4 }, { 953, 10, -4 }, { 507, 10, -4 }, { 1993, 10, -4 }, { 1534, 10, -4 }, { -12556, 10, -4 }, { 11581, 10, -4 }, { 984, 10, -4 }, { -13045, 10, -4 }, { 11094, 10, -4 }, { -181, 10, -4 }, { -122, 10, -3 }, { 853, 10, -4 }, { 26, 10, -3 }, { -829, 10, -4 }, { -10119, 10, -4 }, { 605, 10, -4 }, { 2459, 10, -4 }, { 1633, 10, -4 }, { -21864, 10, -4 }, { 21258, 10, -4 }, { 1445, 10, -4 }, { -2263, 10, -3 }, { 203, 10, -2 }, { -1599, 10, -4 }, { 1211, 10, -4 }, { 151, 10, -4 }, { 7972, 10, -4 }, { -1117, 10, -4 }, { -9844, 10, -4 }, { -8112, 10, -4 }, { -15582, 10, -4 }, { -16188, 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 "04271F6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 912169, 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 { 4064, 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 { "10254770 206 17038376593768236930", "10411042 1 18339079422677195563", "10616163 171 18340769252291104574", "10940486 97 18046358431591610582", "1100329 8 18409732876706711825", "11045515 52 18261667181389355549", "11552529 35 18060423525097344458", "11578080 2 17417227940410598563", "12553582 1 18195814187328461470", "12788726 201 18336253562235792187", "13004483 165 18341600538589334343", "13140716 1 18412829092264404760", "133893 2 16227763106324722294", "13544653 18 18336546143718439494", "13583140 156 17774986978623352946", "13690498 29 18197799747084556678", "138480 1 15889121865453304219", "140371 6 18192151718485901858", "14508225 48 18339347660828022309", "14790565 3 17980204088875345761", "14844126 61 18410847737920129506", "14866123 147 18194398884114881427", "15042514 8 18338521824537387595", "16087824 20 18339360770060349861", "17492 89 18410293593214296810", "1813 80 18056496151162142767", "19591789 44 17545320778853481250", "20101258 96 18338527429179513200", "20775438 99 17691915619074707781", "21033648 29 17835224655233337264", "21049683 271 17683533101158367663", "21065198 57 18267585711354531010", "21133410 171 17543853136895392010", "21478907 32 18411416232997816443", "21583282 1 17678769884313763301", "21703447 108 18268973402392768538", "23558518 356 18261119534816347042", "23559900 14 18194389220437653233", "3091708 16 9061785063763787457", "3421961 26 17978794837333060171", "44062 13 18197503926758860142", "5104073 3 18341325618470930138", "5309563 4 18267025152981280794", "5364581 5 18197754684598345498", "59025328 239 17484485135591414095", "613672 6 18194665171828802930", "6138700 20 16755506310646474670", "70251023 43 18194394722502340707", "7164475 11 18409733967422358422", "79837 15 17980485555229401739", "81228 2 18338780265657477841", "9709674 26 18198906907716426086", "9981440 41 17615408056718716601" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49368, 10, -2 }, { 85, 10, -1 }, { 627, 10, -2 }, { 9, 10, -1 }, { 916, 10, -2 }, { 432, 10, -2 }, { -1, 10, -1 }, { -886, 10, -2 }, { 4, 10, -2 }, { -414, 10, -2 }, { -64, 10, -2 }, { -71, 10, -2 }, { -4, 10, -1 }, { -38, 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 { 110523, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2589, 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, 9, 3, 5, 8, 4, 6, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "34", "1 -0.36", "10 0.62", "11 -0.15", "12 0.31", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 0.17", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.62", "6 0.31", "7 0.31", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "3 2 3 10 cation", "6 2 3 5 6 7 10 rings", "6 4 12 17 20 22 23 rings", "6 5 7 9 11 13 14 rings", "6 8 15 16 18 19 21 rings" } } }, count { heavy-atom 25, 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 } }