PC-Compounds ::= { { id { id cid 3563955 }, 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, s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 21, 9, 12, 10, 11, 12, 15, 6, 10, 11, 23, 10, 13, 14, 11, 24, 25, 16, 19, 26, 20, 27, 17, 22, 18, 23, 18, 28, 29, 21, 30, 21, 31, 32, 33, 34 }, order { single, single, single, single, single, single, double, single, double, double, triple, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, 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 { { 57405, 10, -4 }, { -34788, 10, -4 }, { -452, 10, -4 }, { -24891, 10, -4 }, { 7768, 10, -4 }, { -4921, 10, -4 }, { -2797, 10, -3 }, { 21401, 10, -4 }, { -22195, 10, -4 }, { 9889, 10, -4 }, { -9335, 10, -4 }, { -27162, 10, -4 }, { 21387, 10, -4 }, { 32547, 10, -4 }, { -19078, 10, -4 }, { -2368, 10, -3 }, { -15339, 10, -4 }, { -17718, 10, -4 }, { 32521, 10, -4 }, { 4368, 10, -3 }, { 43668, 10, -4 }, { -16692, 10, -4 }, { -26047, 10, -4 }, { -21023, 10, -4 }, { -26053, 10, -4 }, { 1289, 10, -3 }, { 32775, 10, -4 }, { -1069, 10, -3 }, { -14862, 10, -4 }, { 32371, 10, -4 }, { 52296, 10, -4 }, { -6, 10, -1 }, { -20161, 10, -4 }, { -22082, 10, -4 } }, y { { -18629, 10, -4 }, { 11625, 10, -4 }, { 10208, 10, -4 }, { -12316, 10, -4 }, { 28493, 10, -4 }, { 31472, 10, -4 }, { 9816, 10, -4 }, { 7634, 10, -4 }, { 17915, 10, -4 }, { 16035, 10, -4 }, { 20514, 10, -4 }, { -3612, 10, -4 }, { -5561, 10, -4 }, { 12707, 10, -4 }, { -24135, 10, -4 }, { -6626, 10, -4 }, { -27864, 10, -4 }, { -18886, 10, -4 }, { -13683, 10, -4 }, { 4583, 10, -4 }, { -8611, 10, -4 }, { -33528, 10, -4 }, { 245, 10, -3 }, { 10895, 10, -4 }, { 27237, 10, -4 }, { -9868, 10, -4 }, { 2296, 10, -3 }, { -37456, 10, -4 }, { -21601, 10, -4 }, { -23947, 10, -4 }, { 8669, 10, -4 }, { -35659, 10, -4 }, { -29233, 10, -4 }, { -42915, 10, -4 } }, z { { -5367, 10, -4 }, { 576, 10, -3 }, { 10413, 10, -4 }, { 1142, 10, -3 }, { 487, 10, -4 }, { 5092, 10, -4 }, { -31622, 10, -4 }, { 1595, 10, -4 }, { 174, 10, -2 }, { 3827, 10, -4 }, { 1081, 10, -3 }, { 1175, 10, -4 }, { 6118, 10, -4 }, { -5084, 10, -4 }, { 8371, 10, -4 }, { -12046, 10, -4 }, { -4439, 10, -4 }, { -14786, 10, -4 }, { 3964, 10, -4 }, { -7238, 10, -4 }, { -2715, 10, -4 }, { 19718, 10, -4 }, { -22852, 10, -4 }, { 25721, 10, -4 }, { 21655, 10, -4 }, { 11355, 10, -4 }, { -8695, 10, -4 }, { -645, 10, -3 }, { -2492, 10, -3 }, { 754, 10, -3 }, { -12456, 10, -4 }, { 20704, 10, -4 }, { 29174, 10, -4 }, { 18093, 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 "003661B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 417415, 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 { 25373, 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 { "12156800 1 11658094744126829780", "12553582 1 18339918225942913096", "12788726 201 18199183975845603712", "15664445 248 16522142106297302599", "16752209 62 18198042703950010953", "17809404 112 17984677147205772450", "20291156 8 18270969071303715992", "20775438 99 16834832192040272727", "21315764 21 17389354079327256726", "21634736 98 18337964479933103280", "21860390 5 8900974315717277295", "23559900 14 18413109472778932944", "23728640 28 17775570818944027023", "238 59 17116596374372521463", "3027735 51 17488734563222378919", "3411729 13 17194627164857045457", "484985 159 18411141294608201318", "6138700 20 18270403776662121867", "6287921 2 17318182975160962357", "6438718 38 17774453689033348953", "70251023 43 17909820277983958471", "9953998 17 18129934578314376154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45326, 10, -2 }, { 826, 10, -2 }, { 359, 10, -2 }, { 195, 10, -2 }, { 1282, 10, -2 }, { 64, 10, -2 }, { 122, 10, -2 }, { 28, 10, -1 }, { 198, 10, -2 }, { -155, 10, -2 }, { -141, 10, -2 }, { -261, 10, -2 }, { 18, 10, -2 }, { 18, 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 { 96102, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 257, 10, 0 } } } } }, 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, 18, 65, 63, 23, 17, 67, 60, 42, 68, 5, 25, 9, 69, 59, 27, 49, 7, 35, 70, 48, 36, 58, 21, 40, 12, 46, 28, 10, 4, 64, 19, 50, 47, 44, 53, 38, 14, 15, 39, 62, 16, 20, 55, 24, 52, 3, 8, 34, 2, 32, 11, 66, 43, 54, 45, 51, 37, 33, 41, 22, 26, 13, 29, 56, 71, 61, 6, 57, 30, 31 } } } } }, 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 -0.18", "10 0.43", "11 0.3", "12 0.41", "13 -0.15", "14 -0.15", "15 0.17", "16 0.07", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.33", "20 -0.15", "21 0.18", "22 0.14", "23 0.48", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.28", "30 0.15", "31 0.15", "4 -0.62", "5 -0.34", "6 -0.34", "7 -0.56", "8 0.05", "9 0.41" } }, { 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 { 4, 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 { "5", "1 4 acceptor", "1 7 acceptor", "5 3 5 6 10 11 rings", "6 4 12 15 16 17 18 rings", "6 8 13 14 19 20 21 rings" } } }, count { heavy-atom 23, 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 } } }