PC-Compound ::= { id { id cid 4214828 }, 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 }, element { s, s, s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 23, 23, 25, 26, 26, 26 }, aid2 { 4, 5, 7, 11, 23, 24, 24, 25, 22, 12, 13, 15, 22, 40, 10, 24, 25, 14, 16, 18, 27, 28, 19, 29, 30, 15, 31, 17, 20, 32, 20, 21, 33, 34, 35, 36, 37, 38, 39, 41, 42, 43, 23, 44, 45, 26, 46, 47, 48 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { -41945, 10, -4 }, { 3367, 10, -3 }, { 62565, 10, -4 }, { -54131, 10, -4 }, { -35868, 10, -4 }, { 6439, 10, -4 }, { -44224, 10, -4 }, { 6688, 10, -4 }, { 55834, 10, -4 }, { 69668, 10, -4 }, { -29815, 10, -4 }, { -52879, 10, -4 }, { -32443, 10, -4 }, { -1641, 10, -3 }, { -6863, 10, -4 }, { -34018, 10, -4 }, { -10893, 10, -4 }, { -6727, 10, -3 }, { -36985, 10, -4 }, { -2447, 10, -3 }, { -892, 10, -4 }, { 12398, 10, -4 }, { 27528, 10, -4 }, { 51081, 10, -4 }, { 74454, 10, -4 }, { 88783, 10, -4 }, { -49764, 10, -4 }, { -52174, 10, -4 }, { -2577, 10, -3 }, { -26827, 10, -4 }, { -13923, 10, -4 }, { -4453, 10, -3 }, { -71038, 10, -4 }, { -68276, 10, -4 }, { -73717, 10, -4 }, { -42664, 10, -4 }, { -43255, 10, -4 }, { -28278, 10, -4 }, { -27788, 10, -4 }, { 13221, 10, -4 }, { -5735, 10, -4 }, { 5563, 10, -4 }, { 5243, 10, -4 }, { 30983, 10, -4 }, { 31096, 10, -4 }, { 94977, 10, -4 }, { 91173, 10, -4 }, { 91597, 10, -4 } }, y { { 2544, 10, -4 }, { 8035, 10, -4 }, { 12804, 10, -4 }, { -5151, 10, -4 }, { 8941, 10, -4 }, { 8156, 10, -4 }, { 142, 10, -2 }, { -11502, 10, -4 }, { -936, 10, -4 }, { -1164, 10, -4 }, { -8303, 10, -4 }, { 10448, 10, -4 }, { 22153, 10, -4 }, { -5637, 10, -4 }, { -14186, 10, -4 }, { -1921, 10, -3 }, { -25248, 10, -4 }, { 14083, 10, -4 }, { 35691, 10, -4 }, { -27759, 10, -4 }, { -34579, 10, -4 }, { -921, 10, -4 }, { -1391, 10, -4 }, { 5981, 10, -4 }, { 5616, 10, -4 }, { 7335, 10, -4 }, { 15193, 10, -4 }, { -302, 10, -4 }, { 23801, 10, -4 }, { 16828, 10, -4 }, { 3083, 10, -4 }, { -21349, 10, -4 }, { 8916, 10, -4 }, { 24846, 10, -4 }, { 11408, 10, -4 }, { 35089, 10, -4 }, { 40763, 10, -4 }, { 42042, 10, -4 }, { -36332, 10, -4 }, { -18021, 10, -4 }, { -42704, 10, -4 }, { -2927, 10, -3 }, { -39207, 10, -4 }, { -1177, 10, -3 }, { 2994, 10, -4 }, { 2126, 10, -4 }, { 3224, 10, -4 }, { 17913, 10, -4 } }, z { { 10613, 10, -4 }, { -4688, 10, -4 }, { -13013, 10, -4 }, { 12323, 10, -4 }, { 22136, 10, -4 }, { 15214, 10, -4 }, { -1891, 10, -4 }, { 2275, 10, -4 }, { 7543, 10, -4 }, { 7258, 10, -4 }, { 3622, 10, -4 }, { -13361, 10, -4 }, { -6188, 10, -4 }, { 5695, 10, -4 }, { 188, 10, -4 }, { -3759, 10, -4 }, { -7292, 10, -4 }, { -10316, 10, -4 }, { -11258, 10, -4 }, { -9266, 10, -4 }, { -13307, 10, -4 }, { 9469, 10, -4 }, { 9482, 10, -4 }, { -2443, 10, -4 }, { -2953, 10, -4 }, { -6083, 10, -4 }, { -22707, 10, -4 }, { -15271, 10, -4 }, { 2334, 10, -4 }, { -13937, 10, -4 }, { 11525, 10, -4 }, { -541, 10, -3 }, { -1446, 10, -4 }, { -8561, 10, -4 }, { -18748, 10, -4 }, { -20581, 10, -4 }, { -3845, 10, -4 }, { -13205, 10, -4 }, { -15065, 10, -4 }, { -198, 10, -3 }, { -18837, 10, -4 }, { -20384, 10, -4 }, { -5504, 10, -4 }, { 9011, 10, -4 }, { 18861, 10, -4 }, { 1291, 10, -4 }, { -15944, 10, -4 }, { -5925, 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 "0040502C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 430337, 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 { 42111, 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 { "10165383 225 18202008711986277217", "105312 117 18342176639663381917", "10577160 183 17988633070232163958", "10670039 82 18409722980516252741", "10730089 173 18334295370412273044", "12236239 1 18335702780525827594", "12596602 18 16877944948917969145", "13911987 19 18272365339897973681", "14251752 14 18408602553109758616", "14856354 85 17823148971621318562", "15021287 119 17822295712576175484", "15183329 4 18411698794927910884", "15604295 49 18337389470308607844", "15876981 60 18041564770672561223", "15961568 22 18187081707552171837", "17093844 174 18271524299412607890", "19958102 18 18130517344782521198", "20281389 69 18334015021207500576", "20511986 3 18340479059068437546", "21756936 100 17894911858014449074", "22122407 14 17530976794871009580", "23559900 14 17489585727567790282", "44802255 64 18409730664044291078", "5104073 3 11747473018178805268", "5372103 7 17170091670505242293", "559249 180 18272372010051035486", "57527295 17 16056605296372308915", "57527585 21 17977634582584613533", "6327066 14 18263074436457423557", "7226269 152 17988648506080180064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50908, 10, -2 }, { 2019, 10, -2 }, { 308, 10, -2 }, { 146, 10, -2 }, { 4066, 10, -2 }, { 71, 10, -2 }, { -28, 10, -2 }, { -1186, 10, -2 }, { 34, 10, -1 }, { -481, 10, -2 }, { 192, 10, -2 }, { -99, 10, -2 }, { -13, 10, -2 }, { 1, 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 { 1008089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3045, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 34, 24, 29, 1, 6, 9, 39, 45, 56, 91, 48, 35, 88, 26, 16, 11, 90, 80, 46, 25, 79, 37, 51, 49, 66, 64, 93, 84, 13, 17, 85, 58, 89, 32, 67, 52, 87, 50, 40, 41, 21, 74, 19, 92, 63, 12, 71, 47, 31, 18, 62, 27, 15, 44, 77, 73, 59, 28, 82, 69, 22, 65, 7, 83, 23, 33, 30, 53, 78, 55, 5, 43, 76, 4, 38, 61, 94, 14, 75, 8, 42, 54, 68, 86, 20, 81, 60, 10, 57, 70, 72, 36, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 1.45", "10 -0.34", "11 -0.01", "12 0.36", "13 0.36", "14 -0.15", "15 0.12", "16 -0.15", "17 -0.14", "2 -0.29", "20 -0.15", "21 0.14", "22 0.57", "23 0.29", "24 0.43", "25 0.2", "26 0.18", "3 -0.08", "31 0.15", "32 0.15", "39 0.15", "4 -0.65", "40 0.37", "5 -0.65", "6 -0.57", "7 -0.85", "8 -0.55", "9 -0.34" } }, { 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 { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 10 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "5 3 9 10 24 25 rings", "6 11 14 15 16 17 20 rings" } } }, count { heavy-atom 26, 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 } }