PC-Compounds ::= { { id { id cid 54737199 }, 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, s, o, o, o, n, n, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 16, 17, 17, 18, 18, 20, 20, 22, 22, 22 }, aid2 { 10, 15, 11, 15, 19, 22, 16, 33, 21, 12, 21, 29, 12, 15, 9, 10, 23, 24, 13, 14, 25, 26, 12, 16, 17, 27, 18, 28, 20, 19, 30, 19, 31, 21, 32, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 4246, 10, -4 }, { 3438, 10, -3 }, { -66826, 10, -4 }, { 63636, 10, -4 }, { 48196, 10, -4 }, { 32453, 10, -4 }, { 1729, 10, -3 }, { -23187, 10, -4 }, { -34827, 10, -4 }, { -944, 10, -3 }, { 40469, 10, -4 }, { 2994, 10, -3 }, { -40447, 10, -4 }, { -39963, 10, -4 }, { 18397, 10, -4 }, { 54015, 10, -4 }, { -51202, 10, -4 }, { -50718, 10, -4 }, { -56337, 10, -4 }, { 56558, 10, -4 }, { 45455, 10, -4 }, { -72087, 10, -4 }, { -24286, 10, -4 }, { -23922, 10, -4 }, { -8711, 10, -4 }, { -8241, 10, -4 }, { -36509, 10, -4 }, { -35654, 10, -4 }, { 24522, 10, -4 }, { -5508, 10, -3 }, { -54672, 10, -4 }, { 66702, 10, -4 }, { 72331, 10, -4 }, { -80366, 10, -4 }, { -76253, 10, -4 }, { -64674, 10, -4 } }, y { { 25303, 10, -4 }, { 21341, 10, -4 }, { -15885, 10, -4 }, { 11116, 10, -4 }, { -33895, 10, -4 }, { -1703, 10, -3 }, { 1908, 10, -4 }, { 20061, 10, -4 }, { 10479, 10, -4 }, { 13335, 10, -4 }, { 5433, 10, -4 }, { -3438, 10, -4 }, { 545, 10, -3 }, { 6648, 10, -4 }, { 14998, 10, -4 }, { 1373, 10, -4 }, { -3406, 10, -4 }, { -2209, 10, -4 }, { -7235, 10, -4 }, { -11786, 10, -4 }, { -21926, 10, -4 }, { -20636, 10, -4 }, { 26206, 10, -4 }, { 27093, 10, -4 }, { 638, 10, -3 }, { 7495, 10, -4 }, { 835, 10, -3 }, { 1048, 10, -3 }, { -23328, 10, -4 }, { -693, 10, -3 }, { -5162, 10, -4 }, { -15632, 10, -4 }, { 6751, 10, -4 }, { -27394, 10, -4 }, { -12473, 10, -4 }, { -26495, 10, -4 } }, z { { 966, 10, -4 }, { 1535, 10, -4 }, { -2785, 10, -4 }, { 1687, 10, -4 }, { -1644, 10, -4 }, { -989, 10, -4 }, { -185, 10, -4 }, { -119, 10, -4 }, { -833, 10, -4 }, { -177, 10, -4 }, { 679, 10, -4 }, { -182, 10, -4 }, { 10901, 10, -4 }, { -13224, 10, -4 }, { 689, 10, -4 }, { 792, 10, -4 }, { 10247, 10, -4 }, { -1388, 10, -3 }, { -2144, 10, -4 }, { 15, 10, -4 }, { -949, 10, -4 }, { 9599, 10, -4 }, { 8921, 10, -4 }, { -8527, 10, -4 }, { 8263, 10, -4 }, { -9374, 10, -4 }, { 20608, 10, -4 }, { -22435, 10, -4 }, { -1615, 10, -4 }, { 19744, 10, -4 }, { -2356, 10, -3 }, { 48, 10, -4 }, { 1646, 10, -4 }, { 7213, 10, -4 }, { 15598, 10, -4 }, { 15138, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0343392F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 549854, 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 { 40679, 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 { "11089746 13 13118004409504323444", "11578080 2 16771806996288458274", "12596602 18 17275105033155375304", "12623949 98 18201447917958973126", "12633257 1 15984816073650513293", "13073987 5 18272089374652270993", "13103583 49 17418098698065153857", "13402501 40 18334860541243698667", "13533116 47 18271245022931859313", "13551218 46 18342458149553861647", "13668630 136 18333450963015126411", "13685833 64 18409731781178529145", "13955234 65 18129091402476682200", "14123256 34 18342743996242848750", "15348495 7 12031494514984354652", "15483637 11 18049721016383960334", "15510800 12 17895485842414249851", "15519825 34 14763765556348665869", "15537594 2 18130783486045464405", "17134984 74 17603583049474218258", "17492 89 18196089942051805318", "17857418 61 18272647943971022413", "17870717 6 17167580493241883337", "20028762 73 18271804584262007902", "20398071 356 18411423891030032743", "20567600 247 18342452664506065115", "21033650 10 16515676694585258877", "21197605 99 18413390960318986630", "21267235 1 18342462543131475012", "21623969 137 18412829092100809375", "22149856 69 18342747294967954808", "22393880 68 17967802809184122037", "22849339 104 16081379604686711873", "23424784 1240 18201165334205940838", "23522609 53 18124912059816195104", "23559900 14 18334285488193983677", "25122255 55 18187372047261954387", "2748736 6 8646476389143268286", "314194 84 18343017800487265108", "33382 64 18343303669078324408", "34797466 226 16877948286524348109", "351380 3 18201718457447813533", "3663271 9 17988929959144412417", "439807 62 18408885127323679859", "44880568 143 17167577176883774645", "46194498 28 17676484003248366165", "465052 167 18273497853911813436", "5104073 3 18058445409669840512", "5718773 13 18190173495747798322", "59682541 35 18271234011495354600", "6431902 208 18411417293696067261", "7970288 3 18411418440737477211", "999808 66 18260837029458818747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43288, 10, -2 }, { 1956, 10, -2 }, { 285, 10, -2 }, { 94, 10, -2 }, { 1188, 10, -2 }, { 109, 10, -2 }, { -9, 10, -2 }, { 1268, 10, -2 }, { 101, 10, -2 }, { -247, 10, -2 }, { 11, 10, -2 }, { 159, 10, -2 }, { 2, 10, -2 }, { 91, 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 { 90587, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2477, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 11, 75, 48, 42, 6, 31, 69, 45, 85, 54, 18, 71, 38, 39, 17, 82, 12, 72, 28, 53, 50, 84, 41, 78, 16, 34, 65, 59, 70, 25, 77, 60, 49, 80, 91, 56, 9, 46, 73, 55, 63, 27, 26, 74, 87, 20, 24, 8, 36, 32, 62, 43, 35, 61, 86, 58, 83, 7, 68, 10, 30, 21, 88, 57, 23, 89, 4, 67, 19, 90, 14, 64, 33, 22, 51, 40, 13, 15, 52, 79, 66, 29, 44, 81, 5, 3, 76, 37, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.29", "10 0.23", "11 -0.01", "12 0.29", "13 -0.15", "14 -0.15", "15 0.43", "16 0.12", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.08", "20 -0.14", "21 0.62", "22 0.28", "27 0.15", "28 0.15", "29 0.37", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "4 -0.53", "5 -0.57", "6 -0.49", "7 -0.57", "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 { 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 { "8", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 2 7 11 12 15 rings", "6 6 11 12 16 20 21 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 22, 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 9 } } }