PC-Compounds ::= { { id { id cid 10242677 }, 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 }, element { cl, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14 }, aid2 { 15, 6, 10, 11, 12, 5, 6, 16, 17, 7, 12, 18, 19, 20, 8, 9, 13, 21, 14, 22, 23, 24, 25, 26, 27, 28, 15, 29, 15, 30 }, order { single, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 12, below 18, 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, 26, 27, 28, 29, 30 }, conformers { { x { { 52272, 10, -4 }, { -3863, 10, -3 }, { -8025, 10, -4 }, { -14827, 10, -4 }, { -4327, 10, -4 }, { -292, 10, -2 }, { 999, 10, -3 }, { 13156, 10, -4 }, { 19472, 10, -4 }, { -52407, 10, -4 }, { -3607, 10, -3 }, { -6386, 10, -4 }, { 26308, 10, -4 }, { 32626, 10, -4 }, { 36044, 10, -4 }, { -14072, 10, -4 }, { -12457, 10, -4 }, { -6079, 10, -4 }, { -30394, 10, -4 }, { -31273, 10, -4 }, { 5957, 10, -4 }, { 16914, 10, -4 }, { -54456, 10, -4 }, { -54491, 10, -4 }, { -59503, 10, -4 }, { -44198, 10, -4 }, { -35289, 10, -4 }, { -27089, 10, -4 }, { 28844, 10, -4 }, { 40108, 10, -4 } }, y { { 11389, 10, -4 }, { 8552, 10, -4 }, { -30621, 10, -4 }, { 2941, 10, -4 }, { -7179, 10, -4 }, { -1366, 10, -4 }, { -2478, 10, -4 }, { 5152, 10, -4 }, { -596, 10, -3 }, { 4355, 10, -4 }, { 21637, 10, -4 }, { -20309, 10, -4 }, { 9466, 10, -4 }, { -1647, 10, -4 }, { 6067, 10, -4 }, { 4305, 10, -4 }, { 12538, 10, -4 }, { -8391, 10, -4 }, { -2849, 10, -4 }, { -10974, 10, -4 }, { 7822, 10, -4 }, { -11977, 10, -4 }, { -5311, 10, -4 }, { 3457, 10, -4 }, { 11503, 10, -4 }, { 286, 10, -2 }, { 21154, 10, -4 }, { 26353, 10, -4 }, { 15429, 10, -4 }, { -4376, 10, -4 } }, z { { 2951, 10, -4 }, { 264, 10, -3 }, { 7129, 10, -4 }, { 67, 10, -3 }, { -4423, 10, -4 }, { -2415, 10, -4 }, { -2561, 10, -4 }, { 8514, 10, -4 }, { -11986, 10, -4 }, { 25, 10, -4 }, { -3399, 10, -4 }, { 2064, 10, -4 }, { 10228, 10, -4 }, { -10272, 10, -4 }, { 835, 10, -4 }, { 11532, 10, -4 }, { -406, 10, -3 }, { -15208, 10, -4 }, { -13229, 10, -4 }, { 2435, 10, -4 }, { 16159, 10, -4 }, { -20657, 10, -4 }, { 4763, 10, -4 }, { -10699, 10, -4 }, { 4339, 10, -4 }, { -985, 10, -4 }, { -14322, 10, -4 }, { 704, 10, -4 }, { 18957, 10, -4 }, { -1767, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009C4A7500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 346113, 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 { 15223, 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 18265050241583276021", "10608611 8 18200871906487758032", "10922049 32 18412266121036522223", "11471102 20 17561367270872216156", "11543360 7 16271917225453337493", "12236239 1 17167579410007986156", "122479 349 18341612667586852156", "12251169 10 14201400490582224584", "12346645 44 18336263445065802879", "124424 183 18059859489202706634", "12500047 106 18410854408330945578", "12532896 13 18409729573275662807", "12916748 109 18410016528698838129", "13760787 19 18261393403832834946", "14178000 22 18335133189825057175", "14178000 29 9222936076452635603", "14252887 29 8286190660984306717", "15375358 24 18131351942690310000", "18186145 218 18130512946292891529", "200 152 14476966687715791298", "20645477 56 18409168852483705320", "20645477 70 17131845231119495398", "212916 134 18339063961147851690", "21524375 3 18413107243099847951", "231179 274 18342172241675198024", "23402539 116 18340759420635762284", "23402655 69 17346599651290924341", "23500284 214 18341334465185356019", "23526113 38 17846225440297760610", "23557571 272 18196382626602995340", "23558518 356 17755020040250912450", "23559900 14 18343589538771825958", "25 1 18130506349001546389", "276578 36 18114180809011159706", "2916195 48 18272364291235136577", "305870 269 18262512581461861555", "366044 4 18408322189907306275", "4028521 119 18202562848134472409", "4047638 21 18413393133434619276", "474229 33 18335422404839328387", "4990 188 17917996044668059615", "5104073 3 18189905206320225537", "59755656 520 18335414681723408198", "6333272 397 18408042926991642765", "633830 44 18271806753267257173", "69090 78 17846776321603862767", "7364860 26 18051972515950257407", "81228 2 17974564998905494163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3006, 10, -1 }, { 953, 10, -2 }, { 202, 10, -2 }, { 97, 10, -2 }, { 252, 10, -2 }, { 125, 10, -2 }, { -6, 10, -2 }, { -591, 10, -2 }, { -7, 10, -2 }, { 128, 10, -2 }, { 41, 10, -2 }, { -59, 10, -2 }, { 9, 10, -2 }, { 76, 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 { 599053, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1783, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 17, 15, 16, 22, 20, 11, 10, 18, 19, 21, 12, 14, 13, 9, 7, 4, 6, 2, 8, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 0.27", "11 0.27", "12 0.36", "13 -0.15", "14 -0.15", "15 0.18", "2 -0.81", "21 0.15", "22 0.15", "29 0.15", "3 -0.56", "30 0.15", "5 0.34", "6 0.27", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "3", "1 2 cation", "1 3 acceptor", "6 7 8 9 13 14 15 rings" } } }, count { heavy-atom 15, 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 1 } } }