PC-Compounds ::= { { id { id cid 7439 }, 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 }, element { o, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 6, 3, 4, 5, 12, 6, 13, 14, 7, 15, 16, 9, 11, 8, 8, 17, 10, 18, 19, 20, 21, 22, 23, 24, 25 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 5, below 12, parity any, type tetrahedral } }, 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 }, conformers { { x { { 20915, 10, -4 }, { -9171, 10, -4 }, { -1199, 10, -4 }, { -3829, 10, -4 }, { -23767, 10, -4 }, { 13632, 10, -4 }, { 11105, 10, -4 }, { 19385, 10, -4 }, { -32816, 10, -4 }, { 34225, 10, -4 }, { -28481, 10, -4 }, { -7659, 10, -4 }, { -2445, 10, -4 }, { -4449, 10, -4 }, { -8242, 10, -4 }, { -6573, 10, -4 }, { 15274, 10, -4 }, { -30072, 10, -4 }, { -32038, 10, -4 }, { -43316, 10, -4 }, { 37422, 10, -4 }, { 39288, 10, -4 }, { 3762, 10, -3 }, { -39093, 10, -4 }, { -21987, 10, -4 } }, y { { 18865, 10, -4 }, { -833, 10, -4 }, { 10446, 10, -4 }, { -14467, 10, -4 }, { 558, 10, -4 }, { 8976, 10, -4 }, { -15316, 10, -4 }, { -478, 10, -3 }, { 2507, 10, -4 }, { -604, 10, -3 }, { 85, 10, -4 }, { -129, 10, -4 }, { 10775, 10, -4 }, { 20096, 10, -4 }, { -22289, 10, -4 }, { -16842, 10, -4 }, { -25355, 10, -4 }, { 11608, 10, -4 }, { -6011, 10, -4 }, { 3443, 10, -4 }, { -16505, 10, -4 }, { -1368, 10, -4 }, { -115, 10, -3 }, { 1108, 10, -4 }, { -1311, 10, -4 } }, z { { -199, 10, -4 }, { -3197, 10, -4 }, { 33, 10, -2 }, { 1302, 10, -4 }, { -168, 10, -4 }, { 57, 10, -3 }, { 242, 10, -4 }, { -427, 10, -4 }, { -11972, 10, -4 }, { -1831, 10, -4 }, { 1238, 10, -3 }, { -14072, 10, -4 }, { 14188, 10, -4 }, { -782, 10, -4 }, { -5007, 10, -4 }, { 11649, 10, -4 }, { -9, 10, -3 }, { -17405, 10, -4 }, { -18807, 10, -4 }, { -9006, 10, -4 }, { -226, 10, -3 }, { 6679, 10, -4 }, { -1102, 10, -3 }, { 14409, 10, -4 }, { 20952, 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 "00001D0F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 135207, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10148, 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 { "10219947 1 18341611482360741550", "10857977 72 17023192660135525803", "11206711 2 18264773160009423588", "12032990 46 18338527317990846358", "12138202 97 17168135724791050463", "124424 183 17749942272078490834", "12897270 3 18335135371594311245", "12932764 1 17821728342731920331", "13380535 21 18120108418188571676", "14325111 11 18410574036944357237", "14911166 2 18410575067847388862", "14993402 34 18202276983437227126", "15219456 202 18114183064132558577", "15775835 57 18271527593267375813", "16945 1 18410857633487290522", "17844478 74 17968108524876948249", "18175812 5 17821729450843882815", "18186145 218 18341900709510692036", "20201158 50 18334574599115663739", "20715346 28 17967814998111280589", "21040471 1 18195244648994889168", "21501502 16 18194687192231072218", "23235685 24 18411980256492276938", "23402539 116 18129656388439104654", "23402655 69 18194102046519779053", "2748010 2 18194406812539450910", "29004967 10 18261961755958328963", "3248919 1 17775287174855955111", "5084963 1 18131061628312175595", "528886 8 18412541002884895418", "63268167 104 18342736351269633449" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 502, 10, -2 }, { 149, 10, -2 }, { 91, 10, -2 }, { 72, 10, -2 }, { 15, 10, -2 }, { -2, 10, -2 }, { 8, 10, -2 }, { 52, 10, -2 }, { -92, 10, -2 }, { -6, 10, -2 }, { 85, 10, -2 }, { 1, 10, -2 }, { 11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 442366, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1307, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 4, 5, 6, 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 { "14", "1 -0.57", "10 0.14", "11 -0.3", "17 0.15", "2 0.14", "24 0.15", "25 0.15", "3 0.06", "4 0.14", "5 -0.28", "6 0.49", "7 -0.29", "8 -0.12", "9 0.14" } }, { 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 { 16, 10, -1 } }, { 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 { "2", "1 1 acceptor", "6 2 3 4 6 7 8 rings" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }