PC-Compound ::= { id { id cid 59459452 }, 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 }, element { s, o, o, n, 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, 5, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13 }, aid2 { 6, 10, 14, 29, 14, 6, 12, 6, 7, 8, 9, 15, 22, 23, 16, 17, 18, 19, 20, 21, 11, 12, 13, 24, 25, 26, 14, 27, 28 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -5672, 10, -4 }, { 49438, 10, -4 }, { 46769, 10, -4 }, { -15958, 10, -4 }, { -3285, 10, -3 }, { -1879, 10, -3 }, { -33862, 10, -4 }, { -42923, 10, -4 }, { -37125, 10, -4 }, { 4793, 10, -4 }, { 19199, 10, -4 }, { -2434, 10, -4 }, { 27376, 10, -4 }, { 4204, 10, -3 }, { -44142, 10, -4 }, { -53094, 10, -4 }, { -43154, 10, -4 }, { -40332, 10, -4 }, { -47524, 10, -4 }, { -30971, 10, -4 }, { -36393, 10, -4 }, { -30649, 10, -4 }, { -27535, 10, -4 }, { 2062, 10, -3 }, { 23332, 10, -4 }, { 1688, 10, -4 }, { 26342, 10, -4 }, { 23786, 10, -4 }, { 58913, 10, -4 } }, y { { -666, 10, -3 }, { -11187, 10, -4 }, { 32, 10, -2 }, { 1383, 10, -3 }, { -4148, 10, -4 }, { 2071, 10, -4 }, { -17649, 10, -4 }, { 5491, 10, -4 }, { -6686, 10, -4 }, { 6252, 10, -4 }, { 5578, 10, -4 }, { 16211, 10, -4 }, { -3148, 10, -4 }, { -3155, 10, -4 }, { -21452, 10, -4 }, { 1412, 10, -4 }, { 15169, 10, -4 }, { 737, 10, -3 }, { -10124, 10, -4 }, { -14322, 10, -4 }, { 2481, 10, -4 }, { -16583, 10, -4 }, { -25329, 10, -4 }, { 1934, 10, -4 }, { 15757, 10, -4 }, { 25502, 10, -4 }, { 65, 10, -3 }, { -13496, 10, -4 }, { -11184, 10, -4 } }, z { { 6518, 10, -4 }, { -8734, 10, -4 }, { 8642, 10, -4 }, { -5426, 10, -4 }, { -3, 10, -4 }, { -277, 10, -4 }, { -746, 10, -3 }, { -6638, 10, -4 }, { 14616, 10, -4 }, { 2283, 10, -4 }, { 5408, 10, -4 }, { -3946, 10, -4 }, { -4289, 10, -4 }, { -695, 10, -4 }, { -7478, 10, -4 }, { -6406, 10, -4 }, { -149, 10, -3 }, { -17125, 10, -4 }, { 15126, 10, -4 }, { 19501, 10, -4 }, { 20587, 10, -4 }, { -17887, 10, -4 }, { -2876, 10, -4 }, { 15673, 10, -4 }, { 5357, 10, -4 }, { -7652, 10, -4 }, { -14516, 10, -4 }, { -3993, 10, -4 }, { -6194, 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 "038B477C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 201164, 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 { 30505, 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 { "10680689 15 18410014325274912401", "11046707 91 18341328972207189831", "11132069 177 18341891909064706190", "11401426 45 18335132103066215537", "11543360 7 14418137356547020282", "12032990 46 18261397779586851649", "12251169 10 12175615187669981104", "13760787 19 16225760818351614825", "14252887 29 17988649584122362558", "14911166 2 18040146327879591101", "14993402 34 16660364783504380702", "17834074 16 18343864407324015662", "18186145 218 16370721577813417405", "19141452 34 18202003248440028599", "200 152 17632852027762561853", "20279233 1 18273496767005428063", "20281407 28 18413106164735755608", "20281475 54 18272938253653048532", "20325693 3 16805323297489513419", "20374829 77 18409443678835126614", "20432913 95 17989489619305910570", "20645476 183 16153708751725840755", "20645477 70 18341607144158715398", "20871999 31 17894629227575543125", "21119208 17 16443063898160269598", "22485316 2 18342735217429850758", "23402539 116 18040990744003530126", "23557571 272 18262803939200707300", "23559900 14 18260547840567616424", "26918003 58 17346878940392837122", "42 15 16343989095899065200" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27524, 10, -2 }, { 974, 10, -2 }, { 139, 10, -2 }, { 102, 10, -2 }, { 825, 10, -2 }, { 7, 10, -2 }, { 17, 10, -2 }, { -297, 10, -2 }, { -72, 10, -2 }, { -71, 10, -2 }, { -29, 10, -2 }, { -39, 10, -2 }, { -2, 10, -1 }, { 55, 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 { 539826, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1679, 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, 5, 17, 23, 7, 6, 25, 16, 14, 29, 3, 24, 11, 15, 22, 26, 2, 18, 9, 19, 27, 20, 28, 21, 10, 8, 13, 12, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "13", "1 -0.08", "10 -0.14", "11 0.18", "12 0.08", "13 0.06", "14 0.66", "2 -0.65", "26 0.15", "29 0.5", "3 -0.57", "4 -0.57", "5 0.18", "6 0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 14 anion", "4 5 7 8 9 hydrophobe", "5 1 4 6 10 12 rings" } } }, count { heavy-atom 14, 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 } }