PC-Compounds ::= { { id { id cid 43356732 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 20, 20, 20 }, aid2 { 9, 10, 12, 13, 19, 35, 15, 19, 9, 15, 21, 8, 10, 11, 9, 19, 16, 22, 23, 24, 14, 17, 15, 18, 20, 25, 26, 27, 28, 29, 18, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { -21398, 10, -4 }, { 26946, 10, -4 }, { -7046, 10, -4 }, { 5639, 10, -4 }, { -24915, 10, -4 }, { -34, 10, -4 }, { -3624, 10, -3 }, { -22795, 10, -4 }, { -13713, 10, -4 }, { -36922, 10, -4 }, { -48134, 10, -4 }, { 4053, 10, -3 }, { 23353, 10, -4 }, { 46733, 10, -4 }, { 8846, 10, -4 }, { -4888, 10, -3 }, { 45648, 10, -4 }, { 34493, 10, -4 }, { -18764, 10, -4 }, { 46651, 10, -4 }, { 4259, 10, -4 }, { -48937, 10, -4 }, { -5746, 10, -3 }, { -47453, 10, -4 }, { 415, 10, -2 }, { 57101, 10, -4 }, { -55231, 10, -4 }, { -4637, 10, -3 }, { -54782, 10, -4 }, { 56105, 10, -4 }, { 34615, 10, -4 }, { 52093, 10, -4 }, { 51412, 10, -4 }, { 36412, 10, -4 }, { -4469, 10, -4 } }, y { { -1853, 10, -3 }, { 1921, 10, -4 }, { 22582, 10, -4 }, { -26135, 10, -4 }, { 30614, 10, -4 }, { -3317, 10, -4 }, { 2427, 10, -4 }, { 7083, 10, -4 }, { -327, 10, -3 }, { -11308, 10, -4 }, { 11308, 10, -4 }, { 2204, 10, -4 }, { -11144, 10, -4 }, { 15485, 10, -4 }, { -14351, 10, -4 }, { -19984, 10, -4 }, { -10538, 10, -4 }, { -19206, 10, -4 }, { 20896, 10, -4 }, { 23262, 10, -4 }, { 5875, 10, -4 }, { 16685, 10, -4 }, { 5779, 10, -4 }, { 18651, 10, -4 }, { 21383, 10, -4 }, { 14467, 10, -4 }, { -16883, 10, -4 }, { -30531, 10, -4 }, { -1931, 10, -3 }, { -13264, 10, -4 }, { -29985, 10, -4 }, { 17801, 10, -4 }, { 33028, 10, -4 }, { 24877, 10, -4 }, { 32034, 10, -4 } }, z { { -948, 10, -4 }, { 1579, 10, -4 }, { 8211, 10, -4 }, { -1066, 10, -4 }, { -3314, 10, -4 }, { 678, 10, -4 }, { -278, 10, -4 }, { 464, 10, -4 }, { 196, 10, -4 }, { -1085, 10, -4 }, { -191, 10, -4 }, { 1866, 10, -4 }, { 561, 10, -4 }, { 2941, 10, -4 }, { 53, 10, -4 }, { -2003, 10, -4 }, { 1041, 10, -4 }, { 192, 10, -4 }, { 1394, 10, -4 }, { -10291, 10, -4 }, { 1446, 10, -4 }, { -9697, 10, -4 }, { 1299, 10, -4 }, { 7907, 10, -4 }, { 10561, 10, -4 }, { 6358, 10, -4 }, { -1037, 10, -3 }, { -3558, 10, -4 }, { 7198, 10, -4 }, { 1043, 10, -4 }, { -588, 10, -4 }, { -1807, 10, -3 }, { -8965, 10, -4 }, { -13828, 10, -4 }, { 873, 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 "0295923C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 329149, 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 { 45729, 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 18188204411496787454", "10498660 4 18411418397207237252", "10608611 8 18339922593671640154", "10616163 171 18341049614528322623", "10670039 82 18335151920794828588", "10906281 52 18342190972734431695", "12107183 9 17615118893897940330", "12403260 363 18337103484781981026", "12596602 18 17095798940508824064", "12916754 54 18271812276421308130", "13533116 47 17241321352854598123", "14528608 73 18411419552848962710", "14787075 74 18263078980073749859", "14790565 3 17981048518796549977", "15196674 1 18411418418698008435", "15927050 60 17117481515893260525", "15961568 22 18261678168412207812", "17492 89 18339079289765694754", "17844677 252 18410300181239889558", "20510252 161 18341895173350744643", "20715895 44 18047179757618249869", "21049683 271 18046630281440849133", "21065198 57 18266458698460509846", "21267235 1 18411707568839766986", "21623110 236 18411144657836340265", "21652331 79 18411699919660735690", "21709351 56 18338229350392369654", "23227448 37 18338232661590621645", "23352939 185 18130229362761513339", "23402539 116 18410567371255691623", "23557571 272 18201446895060495302", "23559900 14 18199181785438870386", "245318 6 17026578185551017796", "34934 24 18338793421632772667", "350125 39 18410293584655146742", "351380 180 18409727340177206826", "4214541 1 18339078173094452306", "474 4 17676773192666347540", "5104073 3 18410292497385161851", "5281201 14 18130515137148452902", "633830 44 18408600357875698422", "67856867 119 18335975420459281402", "7097593 13 17465929476444667690", "77779 3 18411981338697701274", "9709674 26 18126850399999437839" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38698, 10, -2 }, { 1119, 10, -2 }, { 309, 10, -2 }, { 7, 10, -1 }, { 417, 10, -2 }, { 112, 10, -2 }, { -4, 10, -2 }, { 142, 10, -2 }, { -84, 10, -2 }, { -29, 10, -2 }, { -21, 10, -2 }, { 24, 10, -2 }, { 18, 10, -2 }, { -62, 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 { 810904, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2218, 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, 12, 16, 20, 13, 17, 8, 5, 11, 2, 9, 4, 14, 3, 6, 19, 7, 18, 15, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 -0.14", "11 0.18", "12 -0.04", "13 0.05", "14 0.18", "15 0.71", "16 0.18", "17 -0.15", "18 -0.15", "19 0.81", "2 -0.28", "21 0.37", "3 -0.65", "30 0.15", "31 0.15", "35 0.5", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.18", "8 -0.09", "9 0.1" } }, { 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 { "9", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 3 5 19 anion", "5 1 7 8 9 10 rings", "5 2 12 13 17 18 rings" } } }, count { heavy-atom 20, 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 11 } } }