PC-Compounds ::= { { id { id cid 32414 }, 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 { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 10, 16, 10, 7, 8, 26, 5, 6, 9, 10, 7, 18, 19, 8, 20, 21, 22, 23, 24, 25, 11, 12, 13, 27, 14, 28, 15, 29, 15, 30, 31, 17, 32, 33, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 36 }, conformers { { x { { -3454, 10, -4 }, { -15318, 10, -4 }, { -31179, 10, -4 }, { -5023, 10, -4 }, { -11638, 10, -4 }, { -10944, 10, -4 }, { -26905, 10, -4 }, { -26235, 10, -4 }, { 1033, 10, -3 }, { -8677, 10, -4 }, { 17507, 10, -4 }, { 16977, 10, -4 }, { 3143, 10, -3 }, { 30902, 10, -4 }, { 3813, 10, -3 }, { -6164, 10, -4 }, { 263, 10, -4 }, { -8154, 10, -4 }, { -8928, 10, -4 }, { -7919, 10, -4 }, { -688, 10, -3 }, { -31262, 10, -4 }, { -30748, 10, -4 }, { -29445, 10, -4 }, { -30909, 10, -4 }, { -41364, 10, -4 }, { 12508, 10, -4 }, { 11904, 10, -4 }, { 3706, 10, -3 }, { 36127, 10, -4 }, { 48972, 10, -4 }, { -16997, 10, -4 }, { -2036, 10, -4 }, { -1611, 10, -4 }, { 11079, 10, -4 }, { -3634, 10, -4 } }, y { { 18336, 10, -4 }, { 10066, 10, -4 }, { -18332, 10, -4 }, { -5052, 10, -4 }, { -6131, 10, -4 }, { -16221, 10, -4 }, { -7083, 10, -4 }, { -16961, 10, -4 }, { -5921, 10, -4 }, { 8494, 10, -4 }, { -487, 10, -3 }, { -7754, 10, -4 }, { -5657, 10, -4 }, { -8541, 10, -4 }, { -7494, 10, -4 }, { 31718, 10, -4 }, { 41402, 10, -4 }, { -15247, 10, -4 }, { 2298, 10, -4 }, { -14971, 10, -4 }, { -25928, 10, -4 }, { 2275, 10, -4 }, { -8547, 10, -4 }, { -25749, 10, -4 }, { -8334, 10, -4 }, { -1876, 10, -3 }, { -3376, 10, -4 }, { -8518, 10, -4 }, { -4825, 10, -4 }, { -9942, 10, -4 }, { -8095, 10, -4 }, { 33349, 10, -4 }, { 33238, 10, -4 }, { 51754, 10, -4 }, { 3976, 10, -3 }, { 39873, 10, -4 } }, z { { -1906, 10, -4 }, { 16108, 10, -4 }, { -494, 10, -3 }, { 209, 10, -4 }, { -13782, 10, -4 }, { 9203, 10, -4 }, { -13205, 10, -4 }, { 8721, 10, -4 }, { -26, 10, -4 }, { 5952, 10, -4 }, { 11858, 10, -4 }, { -12122, 10, -4 }, { 11646, 10, -4 }, { -12334, 10, -4 }, { -45, 10, -3 }, { 2383, 10, -4 }, { -7316, 10, -4 }, { -18838, 10, -4 }, { -20266, 10, -4 }, { 19679, 10, -4 }, { 602, 10, -3 }, { -9507, 10, -4 }, { -23362, 10, -4 }, { 14434, 10, -4 }, { 13575, 10, -4 }, { -482, 10, -3 }, { 21385, 10, -4 }, { -21666, 10, -4 }, { 20896, 10, -4 }, { -21752, 10, -4 }, { -617, 10, -4 }, { 2617, 10, -4 }, { 12418, 10, -4 }, { -4332, 10, -4 }, { -7796, 10, -4 }, { -17434, 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 "00007E9E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 363915, 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 { 25371, 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 { "1 1 17473820010087783221", "10989021 7 18341335599220473216", "11578080 2 17388551672658098461", "12423570 1 10587585943879363179", "12491281 212 15864062144378535199", "13538477 17 18114753607493103354", "13681431 1 18196927992596498309", "14181834 199 17770198772418192765", "14614273 12 18057317288789774670", "14817 1 9752255259093599529", "15490181 7 17763470508517248563", "15906896 17 18046632200579060705", "16945 1 18266186028029248706", "17357779 13 17845350237721429341", "17844478 74 17703794725547462778", "1813 80 18271813470422132071", "18785283 64 17539127663772867265", "19868273 325 18412830178827463018", "200 152 17821726148162212354", "20361792 2 18342454893393898175", "20600515 1 18266721644858434106", "20711985 344 18339637819985830058", "21296965 12 17763473811262943417", "21304303 282 17469839378573968348", "21524375 3 17474672749985000808", "22112679 90 18195836082902626053", "2306618 200 17603584084750941222", "23402539 116 18271232889728401758", "23419403 2 17769614837429013489", "23557571 272 18342171138295760404", "23559900 14 18187908587714719386", "25 1 12613297734078750582", "2748010 2 18269536368792582113", "6442390 28 17551813425207461801", "7364860 26 17906737255915932461", "81228 2 18341052904436101465" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33313, 10, -2 }, { 481, 10, -2 }, { 326, 10, -2 }, { 147, 10, -2 }, { 31, 10, -1 }, { 572, 10, -2 }, { -6, 10, -2 }, { -333, 10, -2 }, { -36, 10, -2 }, { -188, 10, -2 }, { -29, 10, -2 }, { -1, 10, -2 }, { -29, 10, -2 }, { -7, 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 { 695365, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1875, 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 "2012.02.08" }, value ivec { 1, 24, 57, 50, 28, 23, 47, 74, 5, 14, 42, 29, 15, 8, 32, 70, 34, 27, 49, 73, 22, 64, 72, 51, 55, 43, 71, 56, 9, 63, 40, 46, 10, 45, 35, 2, 3, 54, 66, 33, 69, 41, 11, 59, 12, 44, 65, 60, 25, 16, 13, 7, 61, 39, 21, 48, 38, 52, 31, 58, 62, 6, 19, 68, 36, 17, 20, 30, 4, 26, 67, 53, 18, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.43", "10 0.66", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.28", "2 -0.57", "26 0.36", "27 0.15", "28 0.15", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "4 0.2", "7 0.27", "8 0.27", "9 -0.14" } }, { 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 { 52, 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 { "5", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 3 4 5 6 7 8 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 17, 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 } } }