PC-Compounds ::= { { id { id cid 46942472 }, 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, 45, 46, 47, 48, 49 }, element { cl, o, o, o, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 19, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 24, 18, 26, 19, 27, 20, 28, 21, 29, 15, 13, 15, 31, 9, 12, 34, 10, 11, 14, 21, 22, 14, 15, 16, 17, 30, 19, 32, 18, 33, 20, 20, 23, 24, 35, 25, 36, 25, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -54411, 10, -4 }, { 56481, 10, -4 }, { 49777, 10, -4 }, { 66905, 10, -4 }, { -55003, 10, -4 }, { 9818, 10, -4 }, { 11772, 10, -4 }, { -18455, 10, -4 }, { -31411, 10, -4 }, { -30878, 10, -4 }, { -42954, 10, -4 }, { -9827, 10, -4 }, { 25793, 10, -4 }, { -17685, 10, -4 }, { 4391, 10, -4 }, { 31008, 10, -4 }, { 34386, 10, -4 }, { 48193, 10, -4 }, { 44815, 10, -4 }, { 53408, 10, -4 }, { -54647, 10, -4 }, { -4288, 10, -3 }, { -66265, 10, -4 }, { -54498, 10, -4 }, { -66191, 10, -4 }, { 50343, 10, -4 }, { 5248, 10, -3 }, { 72969, 10, -4 }, { -67431, 10, -4 }, { -1442, 10, -3 }, { 6474, 10, -4 }, { 24363, 10, -4 }, { 30387, 10, -4 }, { -16214, 10, -4 }, { -33896, 10, -4 }, { -7572, 10, -3 }, { -75313, 10, -4 }, { 44278, 10, -4 }, { 4477, 10, -3 }, { 58421, 10, -4 }, { 5995, 10, -3 }, { 43288, 10, -4 }, { 56447, 10, -4 }, { 68936, 10, -4 }, { 71426, 10, -4 }, { 83712, 10, -4 }, { -65893, 10, -4 }, { -75231, 10, -4 }, { -70451, 10, -4 } }, y { { 39811, 10, -4 }, { -18992, 10, -4 }, { 27664, 10, -4 }, { 6185, 10, -4 }, { -16994, 10, -4 }, { -24191, 10, -4 }, { -121, 10, -3 }, { -22244, 10, -4 }, { -18718, 10, -4 }, { -5625, 10, -4 }, { 2055, 10, -4 }, { -11896, 10, -4 }, { 67, 10, -3 }, { -83, 10, -3 }, { -13034, 10, -4 }, { 13364, 10, -4 }, { -10174, 10, -4 }, { -8324, 10, -4 }, { 15214, 10, -4 }, { 437, 10, -3 }, { -3828, 10, -4 }, { 15549, 10, -4 }, { 3782, 10, -4 }, { 23161, 10, -4 }, { 17278, 10, -4 }, { -3162, 10, -3 }, { 359, 10, -2 }, { 4734, 10, -4 }, { -22058, 10, -4 }, { 9257, 10, -4 }, { 7342, 10, -4 }, { 21859, 10, -4 }, { -19953, 10, -4 }, { -31936, 10, -4 }, { 20288, 10, -4 }, { -61, 10, -4 }, { 23098, 10, -4 }, { -34947, 10, -4 }, { -31622, 10, -4 }, { -38928, 10, -4 }, { 31211, 10, -4 }, { 37814, 10, -4 }, { 45442, 10, -4 }, { 12095, 10, -4 }, { -5387, 10, -4 }, { 646, 10, -3 }, { -32647, 10, -4 }, { -21622, 10, -4 }, { -17185, 10, -4 } }, z { { -7398, 10, -4 }, { -3013, 10, -4 }, { 5459, 10, -4 }, { 1936, 10, -4 }, { 7565, 10, -4 }, { -5265, 10, -4 }, { -942, 10, -4 }, { -5375, 10, -4 }, { -4802, 10, -4 }, { -2212, 10, -4 }, { -797, 10, -4 }, { -325, 10, -3 }, { -21, 10, -3 }, { -1143, 10, -4 }, { -334, 10, -3 }, { 2291, 10, -4 }, { -1985, 10, -4 }, { -1261, 10, -4 }, { 3013, 10, -4 }, { 1237, 10, -4 }, { 4024, 10, -4 }, { -4329, 10, -4 }, { 5311, 10, -4 }, { -3039, 10, -4 }, { 1783, 10, -4 }, { -5524, 10, -4 }, { -5869, 10, -4 }, { 14757, 10, -4 }, { 12378, 10, -4 }, { 957, 10, -4 }, { 524, 10, -4 }, { 3693, 10, -4 }, { -3908, 10, -4 }, { -7265, 10, -4 }, { -8227, 10, -4 }, { 8973, 10, -4 }, { 2837, 10, -4 }, { 2971, 10, -4 }, { -14956, 10, -4 }, { -6658, 10, -4 }, { -12351, 10, -4 }, { -11496, 10, -4 }, { -2297, 10, -4 }, { 21783, 10, -4 }, { 18629, 10, -4 }, { 13679, 10, -4 }, { 14707, 10, -4 }, { 4699, 10, -4 }, { 21712, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC490800000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1184541, 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 { 55842, 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 { "10 15 18334859471395441187", "100830 39 18410292480521971793", "10411042 1 17908989804078405262", "10554248 39 17274825714078005142", "10835480 77 18339357458039009061", "11991303 11 17417806275396161223", "12107183 9 18338226051899911554", "12596602 18 18186518830370101169", "12758862 56 18265891364158512722", "13073987 5 18335137574807571691", "13167372 99 18409445903908046632", "13785724 45 17908706125255950718", "13911987 19 17489867112666646117", "14933364 13 18410295813009865859", "15183329 4 18273212001851698796", "15419008 145 18187914046528929992", "16991971 28 10953999457558933824", "17844677 252 18409738356567594455", "18608769 82 18341050822157684723", "19611394 137 18043542805629816915", "20281389 69 18409449155076678045", "20511986 3 17703213093013753030", "21033648 29 18270951427393591001", "21279426 13 18269557147891540886", "21315764 268 18408882910620051733", "21859007 373 18264202504837246180", "23559900 14 18201997729781709818", "2747138 104 17969236675890278883", "2838139 119 18342448266238242053", "3383291 50 17241620575496370219", "397830 11 18337118942474988723", "4073 2 18187651344616802410", "4098825 35 18410293631272013912", "4144715 1 18261684735079112075", "504843 32 17131545145691354327", "5104073 3 18260827064438392427", "5364581 5 18334864961065622649", "9995097 60 18413108333763188855", "9996256 80 18342738550694309367" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55439, 10, -2 }, { 224, 10, -1 }, { 381, 10, -2 }, { 87, 10, -2 }, { 16, 10, -2 }, { 223, 10, -2 }, { 16, 10, -2 }, { 705, 10, -2 }, { 484, 10, -2 }, { -43, 10, -2 }, { -75, 10, -2 }, { 8, 10, -2 }, { -5, 10, -2 }, { 22, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1189636, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3101, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 25, 15, 11, 16, 18, 22, 10, 8, 6, 12, 17, 14, 3, 19, 23, 1, 13, 20, 9, 21, 2, 7, 24, 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 { "37", "1 -0.18", "10 0.23", "11 0.05", "12 -0.24", "13 0.12", "14 -0.15", "15 0.71", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 0.28", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.27", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "5 -0.36", "6 -0.57", "7 -0.55", "8 0.3", "9 -0.71" } }, { 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 { 8, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 8 9 10 12 14 rings", "6 11 21 22 23 24 25 rings", "6 13 16 17 18 19 20 rings" } } }, count { heavy-atom 29, 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 7 } } }