PC-Compounds ::= { { id { id cid 56074601 }, 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 }, element { o, o, o, o, o, o, n, n, 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 }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 13, 25, 19, 26, 17, 19, 8, 8, 9, 17, 29, 16, 10, 11, 12, 19, 14, 27, 13, 28, 14, 30, 16, 18, 21, 22, 20, 20, 31, 32, 23, 33, 24, 34, 24, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 15, lbottom 31, right 20, rtop 32, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { 63324, 10, -4 }, { 39849, 10, -4 }, { -927, 10, -4 }, { 19174, 10, -4 }, { -49412, 10, -4 }, { -41899, 10, -4 }, { 9696, 10, -4 }, { -46572, 10, -4 }, { 23387, 10, -4 }, { 33221, 10, -4 }, { 26973, 10, -4 }, { 46642, 10, -4 }, { 5023, 10, -3 }, { 40395, 10, -4 }, { -38801, 10, -4 }, { -48732, 10, -4 }, { -1117, 10, -4 }, { -25727, 10, -4 }, { 29806, 10, -4 }, { -1396, 10, -3 }, { -4124, 10, -3 }, { -61103, 10, -4 }, { -53612, 10, -4 }, { -63544, 10, -4 }, { 66278, 10, -4 }, { 37672, 10, -4 }, { 20014, 10, -4 }, { 54503, 10, -4 }, { 7729, 10, -4 }, { 42494, 10, -4 }, { -25973, 10, -4 }, { -13622, 10, -4 }, { -3366, 10, -3 }, { -68947, 10, -4 }, { -55517, 10, -4 }, { -73177, 10, -4 }, { 61858, 10, -4 }, { 63426, 10, -4 }, { 77142, 10, -4 }, { 46488, 10, -4 }, { 36358, 10, -4 }, { 28948, 10, -4 } }, y { { 13809, 10, -4 }, { -29181, 10, -4 }, { 18856, 10, -4 }, { -24015, 10, -4 }, { 25959, 10, -4 }, { 1223, 10, -3 }, { -1118, 10, -4 }, { 14423, 10, -4 }, { 2513, 10, -4 }, { -6796, 10, -4 }, { 15616, 10, -4 }, { -3003, 10, -4 }, { 101, 10, -2 }, { 19409, 10, -4 }, { -971, 10, -4 }, { 3412, 10, -4 }, { 7015, 10, -4 }, { 5463, 10, -4 }, { -20563, 10, -4 }, { -59, 10, -3 }, { -11791, 10, -4 }, { -3024, 10, -4 }, { -18227, 10, -4 }, { -13845, 10, -4 }, { 27366, 10, -4 }, { -43048, 10, -4 }, { 23426, 10, -4 }, { -10008, 10, -4 }, { -10806, 10, -4 }, { 2974, 10, -3 }, { 16003, 10, -4 }, { -11066, 10, -4 }, { -15352, 10, -4 }, { 274, 10, -4 }, { -26646, 10, -4 }, { -18856, 10, -4 }, { 34334, 10, -4 }, { 29691, 10, -4 }, { 2856, 10, -3 }, { -48614, 10, -4 }, { -44549, 10, -4 }, { -46689, 10, -4 } }, z { { 603, 10, -4 }, { -2136, 10, -4 }, { 7687, 10, -4 }, { -10841, 10, -4 }, { -7843, 10, -4 }, { -23238, 10, -4 }, { 1407, 10, -4 }, { -11822, 10, -4 }, { 1145, 10, -4 }, { -2199, 10, -4 }, { 4313, 10, -4 }, { -2377, 10, -4 }, { 79, 10, -3 }, { 4135, 10, -4 }, { 5701, 10, -4 }, { -3056, 10, -4 }, { 4542, 10, -4 }, { 6337, 10, -4 }, { -556, 10, -3 }, { 3668, 10, -4 }, { 14159, 10, -4 }, { -3357, 10, -4 }, { 1386, 10, -3 }, { 5102, 10, -4 }, { 3932, 10, -4 }, { -4952, 10, -4 }, { 7004, 10, -4 }, { -5091, 10, -4 }, { -963, 10, -4 }, { 6694, 10, -4 }, { 9009, 10, -4 }, { 836, 10, -4 }, { 21099, 10, -4 }, { -10128, 10, -4 }, { 20453, 10, -4 }, { 487, 10, -3 }, { -3271, 10, -4 }, { 14248, 10, -4 }, { 3276, 10, -4 }, { -1667, 10, -4 }, { -15708, 10, -4 }, { 555, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0357A16900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 983144, 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 { 45755, 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 18261951977003981696", "10411042 1 17981331089269586838", "10595046 47 18273217486862773625", "10835480 77 18409726240602567709", "11719270 70 18412541025256563354", "11963148 33 18337950211672906018", "12107183 9 17624713262188996379", "12236239 1 16988571203492644969", "12730499 353 18413110589264168584", "13073987 5 18342746191488069345", "13533116 47 18202285788035976338", "14573314 32 18261111855287850845", "14840074 17 17346882260566171997", "14910302 57 17822292345327155031", "15419008 42 18045200674909753870", "15483637 11 18053102006202554254", "15537594 2 17703789240715561367", "15961568 22 17241052139973003805", "17492 89 18198066876553675074", "17844677 252 18410863144315550609", "19489759 90 17313381258096516625", "19958102 18 17895469233860241247", "20645477 70 18412827954087489074", "21033650 10 16734117729983364213", "21521721 280 18059017323483778640", "21623969 137 18341335564834237614", "220451 1 15123518011897440956", "22224240 67 18201438151361616632", "22393880 68 17968939674142744515", "23557571 272 17894912936309793877", "23559900 14 18264767662446048770", "239999 70 18187086178401668922", "314194 84 18060134336628271603", "32027 91 18119808002201228098", "335352 9 18271815657842426012", "33824 294 18341899593473329322", "34797466 226 17458637734904650311", "351380 3 16773799203666988833", "4073 2 18333737918333164379", "46194498 28 18041001794907248189", "5104073 3 18129668486881774323", "5283173 99 18187643566346438009", "59755656 215 18411142437685933550" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48989, 10, -2 }, { 1802, 10, -2 }, { 34, 10, -1 }, { 114, 10, -2 }, { 621, 10, -2 }, { 315, 10, -2 }, { -31, 10, -2 }, { -313, 10, -2 }, { 14, 10, -2 }, { -526, 10, -2 }, { -62, 10, -2 }, { 176, 10, -2 }, { -11, 10, -2 }, { 312, 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 { 1044754, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2712, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 116, 96, 105, 37, 50, 97, 36, 26, 16, 101, 124, 22, 38, 123, 94, 51, 10, 69, 67, 88, 35, 125, 114, 90, 34, 61, 45, 78, 121, 48, 110, 54, 55, 127, 28, 81, 104, 74, 91, 106, 68, 58, 53, 25, 103, 117, 6, 108, 122, 32, 85, 44, 87, 20, 27, 31, 49, 109, 12, 79, 63, 107, 112, 24, 76, 18, 33, 100, 128, 80, 93, 29, 52, 2, 120, 42, 56, 92, 75, 62, 17, 59, 98, 66, 40, 23, 113, 11, 119, 5, 126, 99, 82, 84, 21, 111, 72, 19, 9, 60, 102, 47, 86, 41, 70, 39, 73, 95, 4, 7, 14, 13, 77, 83, 3, 115, 43, 118, 89, 57, 64, 15, 46, 30, 8, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.36", "10 0.09", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 0.03", "16 0.13", "17 0.62", "18 -0.18", "19 0.63", "2 -0.43", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.28", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.55", "8 0.91", "9 0.12" } }, { 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 { "9", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "6 15 16 21 22 23 24 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }