PC-Compounds ::= { { id { id cid 9971547 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 20 }, aid2 { 19, 14, 20, 12, 7, 9, 13, 8, 12, 16, 10, 13, 8, 10, 21, 22, 11, 15, 14, 12, 17, 23, 24, 25, 18, 26, 27, 28, 29, 19, 30, 19, 31, 32, 33, 34 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -55246, 10, -4 }, { 44544, 10, -4 }, { -18014, 10, -4 }, { 2844, 10, -4 }, { 2181, 10, -4 }, { 2232, 10, -3 }, { 12777, 10, -4 }, { 10053, 10, -4 }, { -11053, 10, -4 }, { 24561, 10, -4 }, { -17231, 10, -4 }, { -1101, 10, -3 }, { 9297, 10, -4 }, { 38285, 10, -4 }, { -18795, 10, -4 }, { 8604, 10, -4 }, { -30972, 10, -4 }, { -32404, 10, -4 }, { -38464, 10, -4 }, { 57725, 10, -4 }, { 4348, 10, -4 }, { 19279, 10, -4 }, { 4069, 10, -4 }, { 44301, 10, -4 }, { 38243, 10, -4 }, { -14415, 10, -4 }, { 17795, 10, -4 }, { 1102, 10, -3 }, { 2124, 10, -4 }, { -35961, 10, -4 }, { -38112, 10, -4 }, { 6207, 10, -3 }, { 57623, 10, -4 }, { 63921, 10, -4 } }, y { { -5444, 10, -4 }, { -5945, 10, -4 }, { 26147, 10, -4 }, { -921, 10, -3 }, { 20577, 10, -4 }, { -1802, 10, -3 }, { -609, 10, -4 }, { 11353, 10, -4 }, { -7764, 10, -4 }, { -6154, 10, -4 }, { 4829, 10, -4 }, { 18036, 10, -4 }, { -19726, 10, -4 }, { -1099, 10, -4 }, { -19453, 10, -4 }, { 33113, 10, -4 }, { 5327, 10, -4 }, { -18717, 10, -4 }, { -6351, 10, -4 }, { -893, 10, -4 }, { 8681, 10, -4 }, { 16226, 10, -4 }, { -28217, 10, -4 }, { -4207, 10, -4 }, { 9869, 10, -4 }, { -2935, 10, -3 }, { 30863, 10, -4 }, { 38673, 10, -4 }, { 39255, 10, -4 }, { 14941, 10, -4 }, { -27917, 10, -4 }, { -4873, 10, -4 }, { 10031, 10, -4 }, { -4106, 10, -4 } }, z { { 8141, 10, -4 }, { 9485, 10, -4 }, { -9265, 10, -4 }, { -3796, 10, -4 }, { 6, 10, -2 }, { -10485, 10, -4 }, { 378, 10, -4 }, { 8589, 10, -4 }, { -1444, 10, -4 }, { -4094, 10, -4 }, { 46, 10, -4 }, { -3171, 10, -4 }, { -9936, 10, -4 }, { -2448, 10, -4 }, { -34, 10, -3 }, { -3151, 10, -4 }, { 3054, 10, -4 }, { 2639, 10, -4 }, { 4441, 10, -4 }, { 10756, 10, -4 }, { 17562, 10, -4 }, { 11913, 10, -4 }, { -14132, 10, -4 }, { -11082, 10, -4 }, { -228, 10, -3 }, { -1337, 10, -4 }, { -8641, 10, -4 }, { 5955, 10, -4 }, { -9451, 10, -4 }, { 4202, 10, -4 }, { 3611, 10, -4 }, { 19966, 10, -4 }, { 11408, 10, -4 }, { 2327, 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 "0098275B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 598683, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30499, 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 { "10319926 262 18122886674383910770", "10906281 52 18265916767981842819", "10967382 1 18412271648611862127", "11132069 177 18342745104254850495", "11796584 16 16877940542619211915", "12011746 2 18341898480770727863", "12035758 1 18411142446101912195", "12236239 1 16950282901235673283", "12251169 10 18271813444984598539", "12403259 415 18131346381039925728", "12553582 1 18411146839473647599", "13140716 1 18196934585413437355", "13214271 11 18343014484614068918", "14115302 16 16878235245899859043", "14178342 30 18198350563174779720", "15099037 37 18337103484713110288", "15685185 35 17027985582600627452", "16945 1 18342188777557445245", "17357779 13 18410000023561448445", "17492 89 18118116975172360002", "1813 80 17895204297979154981", "18785283 64 18192724564107445321", "19141452 34 18202285827313232367", "19591789 44 17546455938609905756", "19784866 170 18343585131639722158", "200 152 14634869751504017291", "20510252 161 18269556031179022769", "21029758 27 18335144223369102844", "21267235 1 18338529589574819830", "21421861 104 18042967566852360778", "21501502 16 18125163990033655383", "21637258 2 16298380309844192923", "22182313 1 18200316498623424998", "2297311 6 18339372885614128126", "2334 1 17980201116904598023", "23366157 5 17825670229166852028", "23402539 116 18410565206281002967", "23557571 272 18270134408992471316", "23845131 108 17260199795905929681", "2748010 2 18126009264960974463", "335352 9 18410012156864943959", "34934 24 18340199705072607775", "350125 39 18340772627708209297", "5104073 3 18198065776635859514", "59554788 191 18333725815062999068", "69474 34 18412544344633234833", "7364860 26 18197225951853032133", "7495541 125 17969796348282434539", "81228 2 18121805861977734227", "90316 7 18262514797644004272", "9925002 15 17269460320863006062" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38678, 10, -2 }, { 888, 10, -2 }, { 274, 10, -2 }, { 95, 10, -2 }, { 291, 10, -2 }, { 203, 10, -2 }, { 5, 10, -2 }, { -315, 10, -2 }, { 392, 10, -2 }, { -27, 10, -2 }, { -79, 10, -2 }, { 45, 10, -2 }, { -8, 10, -2 }, { 48, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 831266, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2161, 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 "2010.05.05" }, value ivec { 2, 3, 6, 1, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.18", "10 0.05", "11 0.09", "12 0.54", "13 0.04", "14 0.46", "15 -0.15", "16 0.3", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.56", "20 0.28", "23 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 0.33", "5 -0.66", "6 -0.57", "7 -0.33", "8 0.48", "9 -0.02" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 24, 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 { "6", "1 2 acceptor", "1 3 acceptor", "3 4 6 13 cation", "5 4 6 7 10 13 rings", "6 9 11 15 17 18 19 rings", "7 4 5 7 8 9 11 12 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 1 } } }