PC-Compounds ::= { { id { id cid 2554530 }, 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 { s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21 }, aid2 { 11, 20, 22, 36, 22, 5, 6, 9, 7, 10, 23, 24, 8, 11, 9, 14, 25, 12, 13, 15, 16, 26, 17, 27, 21, 28, 18, 29, 19, 30, 19, 31, 20, 32, 33, 34, 22, 35 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 14, ltop 8, lbottom 28, right 21, rtop 35, rbottom 22, 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 }, conformers { { x { { 17118, 10, -4 }, { 36137, 10, -4 }, { 46129, 10, -4 }, { -10192, 10, -4 }, { -5299, 10, -4 }, { -23853, 10, -4 }, { 6979, 10, -4 }, { 9687, 10, -4 }, { -1836, 10, -4 }, { -33896, 10, -4 }, { 16218, 10, -4 }, { -37451, 10, -4 }, { -39739, 10, -4 }, { 21324, 10, -4 }, { 25078, 10, -4 }, { -46845, 10, -4 }, { -49133, 10, -4 }, { 32717, 10, -4 }, { -52685, 10, -4 }, { 29399, 10, -4 }, { 23596, 10, -4 }, { 36549, 10, -4 }, { -25759, 10, -4 }, { -24082, 10, -4 }, { -4676, 10, -4 }, { -32974, 10, -4 }, { -37053, 10, -4 }, { 29521, 10, -4 }, { 26113, 10, -4 }, { -4961, 10, -3 }, { -53681, 10, -4 }, { 40263, 10, -4 }, { -59999, 10, -4 }, { 33599, 10, -4 }, { 16011, 10, -4 }, { 44537, 10, -4 } }, y { { 26169, 10, -4 }, { -43649, 10, -4 }, { -23805, 10, -4 }, { 277, 10, -4 }, { 12373, 10, -4 }, { -842, 10, -4 }, { 9539, 10, -4 }, { -4275, 10, -4 }, { -10048, 10, -4 }, { -2168, 10, -4 }, { 20254, 10, -4 }, { -14809, 10, -4 }, { 923, 10, -3 }, { -11203, 10, -4 }, { 26637, 10, -4 }, { -16052, 10, -4 }, { 7985, 10, -4 }, { 36532, 10, -4 }, { -4656, 10, -4 }, { 37324, 10, -4 }, { -24648, 10, -4 }, { -30166, 10, -4 }, { 8002, 10, -4 }, { -9505, 10, -4 }, { -20333, 10, -4 }, { -2377, 10, -3 }, { 19137, 10, -4 }, { -4954, 10, -4 }, { 24394, 10, -4 }, { -25893, 10, -4 }, { 16858, 10, -4 }, { 42751, 10, -4 }, { -5623, 10, -4 }, { 43918, 10, -4 }, { -31651, 10, -4 }, { -47829, 10, -4 } }, z { { -15756, 10, -4 }, { -2734, 10, -4 }, { -7895, 10, -4 }, { 11644, 10, -4 }, { 8946, 10, -4 }, { 16861, 10, -4 }, { 4517, 10, -4 }, { 447, 10, -3 }, { 9221, 10, -4 }, { 5915, 10, -4 }, { 281, 10, -4 }, { 1207, 10, -4 }, { 388, 10, -4 }, { 571, 10, -4 }, { 8667, 10, -4 }, { -903, 10, -3 }, { -9847, 10, -4 }, { 1831, 10, -4 }, { -14556, 10, -4 }, { -11515, 10, -4 }, { 655, 10, -4 }, { -3843, 10, -4 }, { 23064, 10, -4 }, { 23585, 10, -4 }, { 11017, 10, -4 }, { 5423, 10, -4 }, { 3961, 10, -4 }, { -2948, 10, -4 }, { 19213, 10, -4 }, { -12698, 10, -4 }, { -14154, 10, -4 }, { 6465, 10, -4 }, { -22527, 10, -4 }, { -18978, 10, -4 }, { 3998, 10, -4 }, { -5602, 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 "0026FAA200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 42177, 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 { 35578, 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 { "10759866 29 18200306770649294959", "11045515 52 18118971282742228444", "12160290 23 17034166585081623064", "12788726 201 17395010946556831290", "13004483 165 17760369894412125458", "13009979 54 17774451481647109963", "133893 2 18267608899365991344", "13590594 115 18048328742821490265", "13899415 180 18191570970077359390", "13911987 19 17832999608385894381", "13968360 50 18194671794799468962", "14508225 48 18121501259029590822", "14556957 393 17683558081442886750", "14950920 106 9294177966734630871", "15163728 17 17679598988361787884", "15502722 9 18337673126009274953", "15775530 1 17825410701568009074", "15842332 3 17845394209691467209", "167882 2 18336833095194787576", "17539 30 17688308985007117126", "1813 80 18266729204185822210", "18222031 100 18199748047002039586", "21304303 282 17264664294424570500", "21344244 246 18339927125368591886", "23114952 82 18334010614275623245", "23559900 14 18342726404394460075", "23929065 36 17541639631758198018", "25147074 1 17916884455861409433", "3057174 1 18050584116331919092", "312425 83 18263341695350288887", "4017518 198 18127414669620486588", "4280585 95 18265324024083454106", "44802255 64 17466811680724741548", "46194498 28 18261663836116370735", "5281201 14 18333730226294604791", "532947 4 18338811104049897700", "53777708 50 18343588451838989137", "59682541 52 18339626907296779975", "5969126 39 18121779418618953958", "7471813 234 18200877275138985760", "7615 1 17988656176786542297", "9981440 41 18049722120252924344" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4349, 10, -1 }, { 1024, 10, -2 }, { 485, 10, -2 }, { 135, 10, -2 }, { 115, 10, -1 }, { 203, 10, -2 }, { -7, 10, -2 }, { 163, 10, -2 }, { -407, 10, -2 }, { -1069, 10, -2 }, { -146, 10, -2 }, { 59, 10, -2 }, { -47, 10, -2 }, { 27, 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 { 930433, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2425, 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, 33, 28, 18, 20, 13, 34, 11, 10, 25, 22, 31, 24, 14, 5, 23, 16, 4, 9, 27, 29, 6, 32, 3, 35, 15, 12, 21, 8, 26, 2, 30, 19, 7, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 -0.14", "11 0.04", "12 -0.15", "13 -0.15", "14 -0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.11", "21 -0.14", "22 0.71", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.5", "4 0.31", "5 -0.71", "6 0.4", "7 0.29", "8 -0.05", "9 -0.3" } }, { 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 { 5, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "3 2 3 22 anion", "5 1 11 15 18 20 rings", "5 4 5 7 8 9 rings", "6 10 12 13 16 17 19 rings" } } }, count { heavy-atom 22, 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 1 } } }