PC-Compounds ::= { { id { id cid 18513270 }, 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, 37, 38, 39, 40, 41, 42, 43, 44 }, element { o, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 8, 4, 6, 11, 9, 13, 18, 5, 8, 7, 10, 7, 12, 26, 9, 27, 28, 16, 17, 14, 29, 15, 30, 19, 20, 15, 31, 32, 22, 33, 23, 34, 21, 35, 24, 36, 37, 38, 39, 24, 40, 25, 41, 25, 42, 43, 44 }, order { double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 8805, 10, -4 }, { -15548, 10, -4 }, { 27062, 10, -4 }, { -9877, 10, -4 }, { -19491, 10, -4 }, { -28875, 10, -4 }, { -31478, 10, -4 }, { 3815, 10, -4 }, { 12982, 10, -4 }, { -17091, 10, -4 }, { -9598, 10, -4 }, { -3662, 10, -3 }, { 31668, 10, -4 }, { -16939, 10, -4 }, { -30899, 10, -4 }, { -18899, 10, -4 }, { -12953, 10, -4 }, { 3482, 10, -3 }, { 44904, 10, -4 }, { 22512, 10, -4 }, { 48134, 10, -4 }, { -16569, 10, -4 }, { -10623, 10, -4 }, { 53188, 10, -4 }, { -12431, 10, -4 }, { -40998, 10, -4 }, { 12513, 10, -4 }, { 9602, 10, -4 }, { 841, 10, -4 }, { -47049, 10, -4 }, { -12755, 10, -4 }, { -36611, 10, -4 }, { -22088, 10, -4 }, { -11565, 10, -4 }, { 30324, 10, -4 }, { 48876, 10, -4 }, { 13329, 10, -4 }, { 20105, 10, -4 }, { 27203, 10, -4 }, { 54484, 10, -4 }, { -17967, 10, -4 }, { -7417, 10, -4 }, { 6358, 10, -3 }, { -10618, 10, -4 } }, y { { 4903, 10, -4 }, { 16568, 10, -4 }, { -1294, 10, -4 }, { 4043, 10, -4 }, { -5263, 10, -4 }, { 15177, 10, -4 }, { 1745, 10, -4 }, { 1597, 10, -4 }, { -545, 10, -3 }, { -19417, 10, -4 }, { 28934, 10, -4 }, { 27072, 10, -4 }, { 9186, 10, -4 }, { 40112, 10, -4 }, { 39023, 10, -4 }, { -26506, 10, -4 }, { -26078, 10, -4 }, { -8299, 10, -4 }, { 13137, 10, -4 }, { 1656, 10, -3 }, { -4797, 10, -4 }, { -40253, 10, -4 }, { -39827, 10, -4 }, { 6043, 10, -4 }, { -46915, 10, -4 }, { -2495, 10, -4 }, { -16249, 10, -4 }, { -3916, 10, -4 }, { 29202, 10, -4 }, { 26407, 10, -4 }, { 49932, 10, -4 }, { 48197, 10, -4 }, { -21481, 10, -4 }, { -20774, 10, -4 }, { -16607, 10, -4 }, { 21583, 10, -4 }, { 19621, 10, -4 }, { 10462, 10, -4 }, { 25755, 10, -4 }, { -104, 10, -2 }, { -45772, 10, -4 }, { -45016, 10, -4 }, { 8961, 10, -4 }, { -5762, 10, -3 } }, z { { -17614, 10, -4 }, { -2375, 10, -4 }, { 2015, 10, -4 }, { -3038, 10, -4 }, { 269, 10, -4 }, { 138, 10, -3 }, { 3058, 10, -4 }, { -6615, 10, -4 }, { 3443, 10, -4 }, { 626, 10, -4 }, { -4891, 10, -4 }, { 2656, 10, -4 }, { 8982, 10, -4 }, { -3673, 10, -4 }, { 235, 10, -4 }, { 12503, 10, -4 }, { -10909, 10, -4 }, { -637, 10, -3 }, { 7661, 10, -4 }, { 1815, 10, -3 }, { -8094, 10, -4 }, { 12844, 10, -4 }, { -10568, 10, -4 }, { -983, 10, -4 }, { 1309, 10, -4 }, { 5967, 10, -4 }, { 1631, 10, -4 }, { 13718, 10, -4 }, { -7758, 10, -4 }, { 5565, 10, -4 }, { -5513, 10, -4 }, { 1149, 10, -4 }, { 21605, 10, -4 }, { -203, 10, -2 }, { -11679, 10, -4 }, { 13203, 10, -4 }, { 13098, 10, -4 }, { 26912, 10, -4 }, { 21833, 10, -4 }, { -14873, 10, -4 }, { 22092, 10, -4 }, { -19553, 10, -4 }, { -2178, 10, -4 }, { 1574, 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 "011A7D7600000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 777328, 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 { 30548, 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 { "10006869 2 18335130974107781811", "10050765 1 17473544652068622957", "10319926 262 18340189857550836146", "10366900 7 18272359919353639172", "10411042 1 17905610252277075346", "1100329 8 18192149524232204731", "11014199 57 18049727613684744240", "11370993 144 17630910341926253514", "12156800 1 15653590286967921690", "12160290 23 18189030110363961271", "12173636 292 18337948978752664612", "12553582 1 17689731069684921022", "12788726 201 18264473130874493643", "13004483 165 18053925523052047519", "13140716 1 18120658195329629249", "133893 2 17323769203337258159", "13540713 4 17321562475422904621", "138480 1 16897364214102636259", "14081887 123 18267009730137998618", "14178342 30 18334849554854317090", "14251757 5 18340218427156836908", "14466204 15 17618215110125428802", "14844126 61 18263076776824203346", "15042514 8 18264778821119327659", "15230672 131 18192159188400167038", "17980427 26 17836072382264787325", "18785283 64 17615691730617877379", "20028762 73 18342748442610270111", "20101258 96 18049734202175126000", "20600515 1 18055090992977319659", "21033648 29 18342168921660782224", "21120745 212 18048896365567012588", "21421861 104 17184486845723191131", "21796203 349 17107094391076072130", "23366157 5 17324089139698442951", "283562 15 18412539878431723185", "3091708 16 9055041728975686195", "3187 122 17619874667824002864", "3298306 158 17980767034612421110", "4058900 60 17979933604788179632", "5265222 85 18120676655684961798", "6442390 28 18266180539045616337", "6700243 42 17695108678720282340", "7364860 26 17475512772990093565", "7399639 24 17626088013076313168", "7808743 9 18409167723482767636", "81228 2 18267291209367393747", "84936 182 17764870191235953849", "9981440 41 18192150395799667745" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49866, 10, -2 }, { 77, 10, -1 }, { 6, 10, 0 }, { 122, 10, -2 }, { 1231, 10, -2 }, { 32, 10, -1 }, { -13, 10, -2 }, { -388, 10, -2 }, { -53, 10, -2 }, { -816, 10, -2 }, { -17, 10, -2 }, { 4, 10, -1 }, { 39, 10, -2 }, { 104, 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 { 1108881, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2655, 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 "2012.02.08" }, value ivec { 7, 37, 44, 36, 29, 34, 45, 31, 19, 6, 39, 11, 33, 35, 38, 8, 26, 15, 28, 47, 27, 23, 24, 25, 32, 16, 30, 22, 41, 5, 40, 13, 2, 18, 9, 21, 20, 17, 12, 10, 3, 43, 42, 46, 1, 4, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 0.05", "11 -0.18", "12 -0.11", "13 0.22", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.21", "19 -0.15", "2 0.33", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.15", "29 0.15", "3 -0.21", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.24", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.05", "6 -0.2", "7 -0.15", "8 0.59", "9 0.55" } }, { 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 { "6", "1 1 acceptor", "1 2 cation", "5 2 4 5 6 7 rings", "6 10 16 17 22 23 25 rings", "6 2 6 11 12 14 15 rings", "6 3 13 18 19 21 24 rings" } } }, count { heavy-atom 25, 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 2 } } }