PC-Compounds ::= { { id { id cid 58291247 }, 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 }, element { s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26 }, aid2 { 6, 7, 11, 19, 19, 6, 8, 6, 9, 10, 8, 14, 15, 12, 27, 13, 28, 12, 13, 29, 30, 16, 31, 17, 32, 17, 33, 34, 19, 20, 21, 23, 35, 24, 36, 23, 24, 25, 37, 38, 26, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 43824, 10, -4 }, { -20503, 10, -4 }, { -21873, 10, -4 }, { 4252, 10, -3 }, { 20892, 10, -4 }, { 35293, 10, -4 }, { 58673, 10, -4 }, { 55954, 10, -4 }, { 13945, 10, -4 }, { 13926, 10, -4 }, { -6932, 10, -4 }, { 33, 10, -4 }, { 14, 10, -4 }, { 71784, 10, -4 }, { 66757, 10, -4 }, { 82292, 10, -4 }, { 79834, 10, -4 }, { -41918, 10, -4 }, { -2719, 10, -3 }, { -50386, 10, -4 }, { -47284, 10, -4 }, { -69584, 10, -4 }, { -64218, 10, -4 }, { -61116, 10, -4 }, { -8401, 10, -3 }, { -90727, 10, -4 }, { 19152, 10, -4 }, { 18688, 10, -4 }, { -5319, 10, -4 }, { -5365, 10, -4 }, { 73778, 10, -4 }, { 6495, 10, -3 }, { 92517, 10, -4 }, { 88134, 10, -4 }, { -46404, 10, -4 }, { -41054, 10, -4 }, { -70671, 10, -4 }, { -64974, 10, -4 }, { -8985, 10, -3 }, { -101565, 10, -4 }, { -85759, 10, -4 } }, y { { -15349, 10, -4 }, { -416, 10, -3 }, { 10758, 10, -4 }, { 8881, 10, -4 }, { -2247, 10, -4 }, { -1592, 10, -4 }, { -6811, 10, -4 }, { 6042, 10, -4 }, { 6724, 10, -4 }, { -11858, 10, -4 }, { -3521, 10, -4 }, { 6087, 10, -4 }, { -12496, 10, -4 }, { -11172, 10, -4 }, { 14821, 10, -4 }, { -2287, 10, -4 }, { 10545, 10, -4 }, { 246, 10, -3 }, { 367, 10, -3 }, { 9623, 10, -4 }, { -5814, 10, -4 }, { 237, 10, -4 }, { 8512, 10, -4 }, { -6924, 10, -4 }, { -913, 10, -4 }, { -3215, 10, -4 }, { 14279, 10, -4 }, { -18954, 10, -4 }, { 13094, 10, -4 }, { -19973, 10, -4 }, { -21176, 10, -4 }, { 24867, 10, -4 }, { -5464, 10, -4 }, { 17317, 10, -4 }, { 16128, 10, -4 }, { -11585, 10, -4 }, { 14178, 10, -4 }, { -13562, 10, -4 }, { 501, 10, -4 }, { -3748, 10, -4 }, { -446, 10, -3 } }, z { { -4455, 10, -4 }, { 4229, 10, -4 }, { -13623, 10, -4 }, { 4288, 10, -4 }, { 1875, 10, -4 }, { 1068, 10, -4 }, { -2476, 10, -4 }, { 2309, 10, -4 }, { 9987, 10, -4 }, { -5453, 10, -4 }, { 3441, 10, -4 }, { 1077, 10, -3 }, { -4671, 10, -4 }, { -4979, 10, -4 }, { 4665, 10, -4 }, { -2563, 10, -4 }, { 2196, 10, -4 }, { -3731, 10, -4 }, { -5211, 10, -4 }, { -12191, 10, -4 }, { 6134, 10, -4 }, { -921, 10, -4 }, { -10785, 10, -4 }, { 754, 10, -3 }, { 543, 10, -4 }, { 12013, 10, -4 }, { 15821, 10, -4 }, { -12149, 10, -4 }, { 17122, 10, -4 }, { -10438, 10, -4 }, { -8695, 10, -4 }, { 8382, 10, -4 }, { -4435, 10, -4 }, { 4016, 10, -4 }, { -19933, 10, -4 }, { 12906, 10, -4 }, { -17456, 10, -4 }, { 15235, 10, -4 }, { -8527, 10, -4 }, { 11908, 10, -4 }, { 21567, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0379742F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 832966, 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 { 35594, 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 18187362142576720298", "10050765 1 17912653405767444002", "10299344 5 16845291639716247311", "106641 1 17167581609062870837", "11315181 36 18411138031461113417", "11638347 137 17385438800721359970", "12089408 11 16271926012956269031", "12236239 1 16056874746025490555", "13533116 47 17418093175296393230", "14123256 10 18202846551861261777", "14150022 121 18342461392619018121", "14170010 4 18413387657726201048", "14251764 18 16845574214299524714", "14251764 46 18341895195352789762", "14856354 85 16415473879113499621", "14933364 13 18408039611002538276", "15183329 4 16415478255247070476", "15419008 47 18261105275003224181", "15461852 350 15936414446767323603", "15510794 2 18333735714730669923", "15849732 13 18334294279769778502", "18335252 98 18186240614888666747", "18608769 82 18410855499347896043", "18681886 176 17168144568107484069", "20157964 124 18343301458077365718", "21150785 3 17846778511799663522", "21521721 280 18273494589304281466", "21792934 111 17775278358015889544", "21792961 116 18341892948409673747", "22224240 67 14201115717429424336", "23035841 295 15841549678153817332", "232437 2 18343585139781322375", "23559900 14 17703216438824594480", "249057 3 17458348571762438751", "255183 451 17130161797846631510", "2835820 82 16700912479531710862", "3092352 35 17132114645881104631", "335352 9 17703789244910295084", "33684 2 18131914853524932002", "34797466 226 18113624486260575238", "4073 2 18187649154310082018", "4325135 7 17847062177114762757", "4340502 62 17894628145945651386", "5219985 9 16559029385046689664", "5283156 175 16272211869200509406", "5758199 1 17703791418512289607", "59682541 35 17821730563198435225", "6691757 9 15719402715912621601", "67123 10 18343584053940333123", "8209 1 18131351912092795523", "9663363 56 9007059046161602094", "9953998 17 18335424582709436003" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5222, 10, -1 }, { 2859, 10, -2 }, { 126, 10, -2 }, { 103, 10, -2 }, { 1052, 10, -2 }, { 8, 10, -2 }, { -7, 10, -2 }, { -191, 10, -2 }, { 132, 10, -2 }, { -176, 10, -2 }, { -9, 10, -2 }, { 143, 10, -2 }, { -15, 10, -2 }, { 144, 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 { 1148473, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2826, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 24, 31, 17, 6, 26, 36, 11, 32, 40, 35, 39, 23, 19, 4, 41, 12, 15, 16, 10, 7, 25, 2, 34, 27, 5, 30, 3, 29, 8, 14, 13, 22, 38, 37, 21, 9, 18, 20, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.09", "19 0.63", "2 -0.23", "20 -0.15", "21 -0.15", "22 0.03", "23 -0.15", "24 -0.15", "25 -0.18", "26 -0.3", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 0.05", "6 0.33", "7 0.04", "8 0.23", "9 -0.15" } }, { 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 { 5, 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 { "7", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "5 1 4 6 7 8 rings", "6 18 20 21 22 23 24 rings", "6 5 9 10 11 12 13 rings", "6 7 8 14 15 16 17 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 1 } } }