PC-Compounds ::= { { id { id cid 61396275 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 8, 13, 6, 13, 20, 31, 20, 9, 13, 7, 10, 12, 15, 9, 16, 17, 11, 21, 14, 20, 14, 22, 23, 24, 25, 26, 18, 27, 19, 28, 19, 29, 30 }, order { single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 24846, 10, -4 }, { -1169, 10, -4 }, { -50154, 10, -4 }, { -3713, 10, -3 }, { 11716, 10, -4 }, { -12532, 10, -4 }, { -16234, 10, -4 }, { 33706, 10, -4 }, { 24955, 10, -4 }, { -20171, 10, -4 }, { -31514, 10, -4 }, { -27576, 10, -4 }, { 10527, 10, -4 }, { -35217, 10, -4 }, { -8174, 10, -4 }, { 47414, 10, -4 }, { 30132, 10, -4 }, { 52279, 10, -4 }, { 43768, 10, -4 }, { -39476, 10, -4 }, { -17179, 10, -4 }, { -30577, 10, -4 }, { -43965, 10, -4 }, { 1212, 10, -4 }, { -5942, 10, -4 }, { -13548, 10, -4 }, { 54119, 10, -4 }, { 23572, 10, -4 }, { 62858, 10, -4 }, { 47731, 10, -4 }, { -55455, 10, -4 } }, y { { -10236, 10, -4 }, { -1235, 10, -3 }, { 17663, 10, -4 }, { 24496, 10, -4 }, { 3, 10, -3 }, { -9625, 10, -4 }, { -18082, 10, -4 }, { -81, 10, -3 }, { 3868, 10, -4 }, { 1691, 10, -4 }, { 4549, 10, -4 }, { -15221, 10, -4 }, { -7365, 10, -4 }, { -3906, 10, -4 }, { -30234, 10, -4 }, { 2227, 10, -4 }, { 11865, 10, -4 }, { 1016, 10, -3 }, { 14928, 10, -4 }, { 16351, 10, -4 }, { 8196, 10, -4 }, { -21705, 10, -4 }, { -2055, 10, -4 }, { -2739, 10, -3 }, { -35931, 10, -4 }, { -36984, 10, -4 }, { -1461, 10, -4 }, { 15641, 10, -4 }, { 12628, 10, -4 }, { 21085, 10, -4 }, { 2565, 10, -3 } }, z { { 17796, 10, -4 }, { 12688, 10, -4 }, { -5155, 10, -4 }, { 12175, 10, -4 }, { -1888, 10, -4 }, { 4954, 10, -4 }, { -5502, 10, -4 }, { 6397, 10, -4 }, { -3453, 10, -4 }, { 7812, 10, -4 }, { 213, 10, -4 }, { -13102, 10, -4 }, { 8892, 10, -4 }, { -10243, 10, -4 }, { -8706, 10, -4 }, { 6185, 10, -4 }, { -13871, 10, -4 }, { -4236, 10, -4 }, { -14143, 10, -4 }, { 3186, 10, -4 }, { 15996, 10, -4 }, { -21292, 10, -4 }, { -16413, 10, -4 }, { -13568, 10, -4 }, { 377, 10, -4 }, { -15455, 10, -4 }, { 13887, 10, -4 }, { -21663, 10, -4 }, { -4586, 10, -4 }, { -22171, 10, -4 }, { -3069, 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 "03A8D53300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 550681, 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 { 30576, 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 { "10498660 4 18131349704532606425", "10906281 52 17604439613216109460", "11046707 91 9511462212594805129", "11370993 144 15792287094816701145", "11640471 11 18335139782341127475", "12173636 292 18343011220755668975", "12236239 1 18333724723850849707", "12500047 106 18131347535922326846", "12788726 201 18119237600738245139", "13544653 18 13110969729635263386", "13675066 3 14418126318934711218", "14123260 362 18408044030407808865", "14251764 38 17538271848959219405", "14739800 52 18126824188441707184", "15163728 17 18271260317378524045", "15342168 16 17603592932230492725", "15534591 1 18334017219819299587", "16752209 62 18129368440567234407", "17357779 13 15339124541522962560", "17818456 19 18127402355184299578", "1813 80 11455895814045920440", "18186145 218 17240764025683052018", "20645476 183 18411695517361994599", "20871999 31 17989203780710823583", "21756936 100 18114752632609328410", "22620623 9 17274244163265049815", "23366157 5 18051974710874075359", "23402539 116 18273208703760083044", "23402655 69 18261677069084604668", "235170 7 16845578633953293380", "23557571 272 17560509732984780920", "23559900 14 17489587853566317882", "23596394 208 15985106301759698860", "2838139 119 17243553327837827461", "298252 57 18413388718039746155", "312425 83 18127435508226989172", "3472631 163 18412545418312119285", "38570 142 17605584161327704612", "46194498 28 16772660199482889760", "474 4 17967810535418733802", "4921388 177 17632023060240692087", "5104073 3 17168704267040026112", "5161694 15 16845855702060942944", "633830 44 17895199939315485886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39285, 10, -2 }, { 1041, 10, -2 }, { 232, 10, -2 }, { 148, 10, -2 }, { 37, 10, -1 }, { 37, 10, -2 }, { -7, 10, -2 }, { -688, 10, -2 }, { 148, 10, -2 }, { -234, 10, -2 }, { 32, 10, -2 }, { 47, 10, -2 }, { 15, 10, -2 }, { -217, 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 { 855387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2158, 10, -1 } } } } }, 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, 28, 18, 19, 38, 27, 26, 4, 37, 23, 34, 29, 6, 12, 2, 17, 30, 36, 8, 14, 16, 32, 3, 13, 35, 11, 24, 15, 25, 20, 31, 5, 7, 33, 10, 22, 21, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 -0.15", "11 0.09", "12 -0.15", "13 0.44", "14 -0.15", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.15", "20 0.63", "21 0.15", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.5", "4 -0.57", "5 -0.57", "6 0.08", "7 -0.14", "8 0.04", "9 0.23" } }, { 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 { 3, 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 3 acceptor", "1 4 acceptor", "3 3 4 20 anion", "5 1 5 8 9 13 rings", "6 6 7 10 11 12 14 rings", "6 8 9 16 17 18 19 rings" } } }, count { heavy-atom 20, 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 3 } } }