PC-Compounds ::= { { id { id cid 69784056 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 12, 5, 12, 26, 17, 18, 6, 7, 8, 9, 10, 13, 14, 9, 22, 10, 23, 24, 25, 12, 15, 16, 17, 27, 18, 28, 19, 29, 20, 30, 31, 32, 21, 33, 21, 34, 35 }, order { double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -23506, 10, -4 }, { -16653, 10, -4 }, { 67447, 10, -4 }, { 25112, 10, -4 }, { -2729, 10, -4 }, { 39549, 10, -4 }, { 18912, 10, -4 }, { 17389, 10, -4 }, { 4992, 10, -4 }, { 3469, 10, -4 }, { -4023, 10, -3 }, { -25959, 10, -4 }, { 45823, 10, -4 }, { 47209, 10, -4 }, { -49893, 10, -4 }, { -43957, 10, -4 }, { 59672, 10, -4 }, { 60996, 10, -4 }, { -63284, 10, -4 }, { -57347, 10, -4 }, { -6701, 10, -3 }, { 24509, 10, -4 }, { 21791, 10, -4 }, { 293, 10, -4 }, { -1806, 10, -4 }, { -20152, 10, -4 }, { 40473, 10, -4 }, { 42966, 10, -4 }, { -47197, 10, -4 }, { -3686, 10, -3 }, { 65053, 10, -4 }, { 67422, 10, -4 }, { -70809, 10, -4 }, { -60269, 10, -4 }, { -77438, 10, -4 } }, y { { 17815, 10, -4 }, { -3971, 10, -4 }, { 1312, 10, -4 }, { -1341, 10, -4 }, { -3094, 10, -4 }, { -433, 10, -4 }, { -13461, 10, -4 }, { 9903, 10, -4 }, { -14338, 10, -4 }, { 9027, 10, -4 }, { 2189, 10, -4 }, { 6166, 10, -4 }, { 11558, 10, -4 }, { -11551, 10, -4 }, { 11727, 10, -4 }, { -11093, 10, -4 }, { 11904, 10, -4 }, { -10171, 10, -4 }, { 7985, 10, -4 }, { -14837, 10, -4 }, { -5296, 10, -4 }, { -22398, 10, -4 }, { 19463, 10, -4 }, { -23832, 10, -4 }, { 18141, 10, -4 }, { -13094, 10, -4 }, { 20517, 10, -4 }, { -2111, 10, -3 }, { 22118, 10, -4 }, { -18787, 10, -4 }, { 20994, 10, -4 }, { -18522, 10, -4 }, { 1541, 10, -3 }, { -25161, 10, -4 }, { -8207, 10, -4 } }, z { { 487, 10, -3 }, { -725, 10, -4 }, { 14, 10, -4 }, { -362, 10, -4 }, { -605, 10, -4 }, { -236, 10, -4 }, { -3402, 10, -4 }, { 2555, 10, -4 }, { -3523, 10, -4 }, { 2435, 10, -4 }, { 714, 10, -4 }, { 1922, 10, -4 }, { -3434, 10, -4 }, { 3088, 10, -4 }, { -2479, 10, -4 }, { 2777, 10, -4 }, { -3164, 10, -4 }, { 3066, 10, -4 }, { -3609, 10, -4 }, { 1645, 10, -4 }, { -1546, 10, -4 }, { -6023, 10, -4 }, { 5263, 10, -4 }, { -5969, 10, -4 }, { 4866, 10, -4 }, { -3505, 10, -4 }, { -6389, 10, -4 }, { 5958, 10, -4 }, { -4175, 10, -4 }, { 5659, 10, -4 }, { -5647, 10, -4 }, { 5655, 10, -4 }, { -6101, 10, -4 }, { 3336, 10, -4 }, { -2408, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0428D1F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 747549, 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 { 30447, 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 18341602759777945272", "10595046 47 18408323263385197808", "10835480 77 18337104558819165405", "10968037 39 18413107265149405023", "11089746 13 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18260827102908461812", "21150785 3 18187937187912122782", "21267235 1 18342463637931170026", "21521721 280 17489305334569455474", "21709351 56 18334287695769718445", "220451 1 15502373430613047497", "22224240 67 16774071878166286398", "23035841 295 18408885135860925563", "23402539 116 18334010597211545263", "23522609 53 18196965281593051705", "23536379 177 18260266339019164392", "23559900 14 18338229479478895129", "300161 21 17530960268342678395", "3004659 81 18261111855593714986", "34797466 226 16487259898158924464", "350125 39 18412825797945490529", "3545911 37 18413388735330066335", "397830 11 15553301786988945882", "4073 2 17749677393135227682", "4325135 7 18412263943414003623", "4340502 62 17167580479929902482", "4463277 17 18410292518806990060", "474229 33 18342459239853315839", "5104073 3 17986956254036463058", "59755656 215 18342178843024276966", "59755656 520 17748821947414316739", "67856867 119 18189058745217269077", "7495541 125 18131067172920029584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41634, 10, -2 }, { 1892, 10, -2 }, { 157, 10, -2 }, { 67, 10, -2 }, { 268, 10, -2 }, { 3, 10, -2 }, { -1, 10, -2 }, { 33, 10, -2 }, { -58, 10, -2 }, { 16, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -12, 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 { 916443, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 222, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 -0.15", "11 0.09", "12 0.54", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.16", "19 -0.15", "2 -0.55", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "5 0.12", "7 -0.15", "8 -0.15", "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 { 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 donor", "1 3 acceptor", "6 11 15 16 19 20 21 rings", "6 3 6 13 14 17 18 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 4 } } }