PC-Compounds ::= { { id { id cid 439653 }, 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, 42, 43, 44, 45, 46, 47 }, element { o, o, o, o, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 17, 23, 16, 40, 20, 44, 22, 24, 6, 8, 12, 7, 11, 25, 10, 13, 9, 26, 27, 10, 28, 29, 15, 14, 30, 31, 32, 33, 34, 16, 35, 18, 19, 17, 36, 17, 20, 37, 21, 38, 22, 22, 39, 41, 42, 43, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 11, bottom 7, below 25, parity counterclockwise, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 39027, 10, -4 }, { 36295, 10, -4 }, { -157, 10, -2 }, { -39562, 10, -4 }, { -4321, 10, -4 }, { 3278, 10, -4 }, { 12868, 10, -4 }, { 3639, 10, -4 }, { 7253, 10, -4 }, { 14722, 10, -4 }, { -6872, 10, -4 }, { -9297, 10, -4 }, { 20445, 10, -4 }, { -15534, 10, -4 }, { 23394, 10, -4 }, { 29183, 10, -4 }, { 30586, 10, -4 }, { -11571, 10, -4 }, { -27466, 10, -4 }, { -19628, 10, -4 }, { -35522, 10, -4 }, { -31605, 10, -4 }, { 33599, 10, -4 }, { -37213, 10, -4 }, { 9512, 10, -4 }, { 12695, 10, -4 }, { -2163, 10, -4 }, { 13412, 10, -4 }, { -1792, 10, -4 }, { -13178, 10, -4 }, { -1851, 10, -4 }, { -1597, 10, -3 }, { -15229, 10, -4 }, { -1127, 10, -4 }, { 19615, 10, -4 }, { 24618, 10, -4 }, { -2458, 10, -4 }, { -30741, 10, -4 }, { -44856, 10, -4 }, { 42108, 10, -4 }, { 41625, 10, -4 }, { 25741, 10, -4 }, { 29605, 10, -4 }, { -7139, 10, -4 }, { -38864, 10, -4 }, { -44268, 10, -4 }, { -27031, 10, -4 } }, y { { -19385, 10, -4 }, { -11896, 10, -4 }, { -29588, 10, -4 }, { -22821, 10, -4 }, { 28622, 10, -4 }, { 22679, 10, -4 }, { 11425, 10, -4 }, { 293, 10, -2 }, { 15205, 10, -4 }, { 7883, 10, -4 }, { 17412, 10, -4 }, { 42046, 10, -4 }, { 4742, 10, -4 }, { 6703, 10, -4 }, { -2595, 10, -4 }, { -557, 10, -3 }, { -9302, 10, -4 }, { -6606, 10, -4 }, { 10154, 10, -4 }, { -16574, 10, -4 }, { 189, 10, -4 }, { -13175, 10, -4 }, { -32574, 10, -4 }, { -26275, 10, -4 }, { 30459, 10, -4 }, { 35336, 10, -4 }, { 34038, 10, -4 }, { 15919, 10, -4 }, { 954, 10, -3 }, { 25502, 10, -4 }, { 13525, 10, -4 }, { 41957, 10, -4 }, { 4603, 10, -3 }, { 49064, 10, -4 }, { 759, 10, -3 }, { -5439, 10, -4 }, { -9405, 10, -4 }, { 20493, 10, -4 }, { 2905, 10, -4 }, { -18475, 10, -4 }, { -39518, 10, -4 }, { -33271, 10, -4 }, { -3538, 10, -3 }, { -30033, 10, -4 }, { -17612, 10, -4 }, { -34142, 10, -4 }, { -30069, 10, -4 } }, z { { -7588, 10, -4 }, { 19019, 10, -4 }, { 7518, 10, -4 }, { -5016, 10, -4 }, { -4378, 10, -4 }, { 6952, 10, -4 }, { 298, 10, -3 }, { -16689, 10, -4 }, { -21264, 10, -4 }, { -10496, 10, -4 }, { 1728, 10, -3 }, { -1129, 10, -4 }, { 12756, 10, -4 }, { 11368, 10, -4 }, { -13916, 10, -4 }, { 9271, 10, -4 }, { -4053, 10, -4 }, { 12186, 10, -4 }, { 5105, 10, -4 }, { 6678, 10, -4 }, { -401, 10, -4 }, { 387, 10, -4 }, { -7918, 10, -4 }, { -18653, 10, -4 }, { 11582, 10, -4 }, { -15192, 10, -4 }, { -24706, 10, -4 }, { -30308, 10, -4 }, { -23806, 10, -4 }, { 2117, 10, -3 }, { 26231, 10, -4 }, { 7534, 10, -4 }, { -9442, 10, -4 }, { 903, 10, -4 }, { 23219, 10, -4 }, { -24343, 10, -4 }, { 17374, 10, -4 }, { 4516, 10, -4 }, { -5258, 10, -4 }, { 14833, 10, -4 }, { -10544, 10, -4 }, { -15507, 10, -4 }, { 188, 10, -3 }, { 12113, 10, -4 }, { -25139, 10, -4 }, { -21461, 10, -4 }, { -19973, 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 "0006B56500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 894981, 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 { 40618, 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 { "104564 63 18044664087507812392", "11221954 11 11350320080898952550", "11578080 2 18115010957713372524", "11582403 64 16113101386615687800", "12156800 1 16404440082096482391", "12403259 327 16915394190479496562", "12422481 6 17325511912008838761", "12553582 1 18335998535324441386", "12633257 1 17201372762665149418", "12788726 201 18190187797355819448", "13004483 165 18337111159455879308", "13681431 1 18116441512413420908", "14863182 85 17909827978833134528", "16752209 62 18045506304882899896", "16945 1 18265617580597258352", "18981168 100 14202229617308450441", "20600515 1 18114168774750062802", "20602899 9 17620752786777852576", "20626108 58 18198613509746782771", "20775530 9 18412548716747035527", "21344244 181 17766540371279519333", "21452121 199 18337105782183386768", "21864079 5 11241964901976929899", "23419403 2 17767076069201457281", "23559900 14 18200313209047708616", "238 59 17616537697467863007", "26353 1 18040438797524505516", "2637199 183 11170176619314999451", "3027735 51 17905317438702280359", "404807 78 15953557271305683639", "463206 1 18129099103268725487", "57527585 21 11532210699895910923", "5845 1 7812897114727499217", "81228 2 18261116205947459680", "90525 40 17463431416322843488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46545, 10, -2 }, { 633, 10, -2 }, { 43, 10, -1 }, { 183, 10, -2 }, { 19, 10, -2 }, { 124, 10, -2 }, { 32, 10, -2 }, { -703, 10, -2 }, { 69, 10, -2 }, { 103, 10, -2 }, { 134, 10, -2 }, { -39, 10, -2 }, { 18, 10, -2 }, { -75, 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 { 1000859, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2578, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 7, 25, 20, 23, 13, 4, 11, 10, 24, 14, 16, 18, 12, 2, 15, 9, 19, 17, 1, 22, 8, 21, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.36", "10 -0.14", "11 0.14", "12 0.27", "13 -0.15", "14 -0.14", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "21 -0.15", "22 0.08", "23 0.28", "24 0.28", "3 -0.53", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.45", "44 0.45", "5 -0.81", "6 0.41", "7 -0.14", "8 0.27", "9 0.14" } }, { 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 { 48, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 cation", "6 14 18 19 20 21 22 rings", "6 5 6 7 8 9 10 rings", "6 7 10 13 15 16 17 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 26 } } }