PC-Compounds ::= { { id { id cid 15981509 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 9, 12, 18, 34, 20, 35, 6, 10, 25, 6, 7, 8, 21, 9, 22, 11, 13, 12, 14, 23, 24, 11, 26, 27, 15, 16, 17, 28, 18, 29, 19, 30, 20, 31, 19, 32, 20, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 7, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 5, bottom 9, below 22, parity clockwise, 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 }, conformers { { x { { -16637, 10, -4 }, { -29378, 10, -4 }, { -49019, 10, -4 }, { 20388, 10, -4 }, { 541, 10, -3 }, { 6697, 10, -4 }, { 17208, 10, -4 }, { -8846, 10, -4 }, { -3001, 10, -4 }, { 28944, 10, -4 }, { 28423, 10, -4 }, { -18957, 10, -4 }, { 17991, 10, -4 }, { -12674, 10, -4 }, { 39342, 10, -4 }, { -3238, 10, -3 }, { 28964, 10, -4 }, { -26086, 10, -4 }, { 39553, 10, -4 }, { -35941, 10, -4 }, { 5822, 10, -4 }, { 3609, 10, -4 }, { -339, 10, -4 }, { -2663, 10, -4 }, { 23731, 10, -4 }, { 39208, 10, -4 }, { 26093, 10, -4 }, { 10054, 10, -4 }, { -5395, 10, -4 }, { 47858, 10, -4 }, { -39988, 10, -4 }, { 29256, 10, -4 }, { 48089, 10, -4 }, { -39017, 10, -4 }, { -54397, 10, -4 } }, y { { 24719, 10, -4 }, { -28165, 10, -4 }, { -8576, 10, -4 }, { 24385, 10, -4 }, { 5926, 10, -4 }, { 1929, 10, -3 }, { -3381, 10, -4 }, { 1417, 10, -4 }, { 29124, 10, -4 }, { 15227, 10, -4 }, { 1142, 10, -4 }, { 1127, 10, -3 }, { -15966, 10, -4 }, { -11803, 10, -4 }, { -7406, 10, -4 }, { 785, 10, -3 }, { -24354, 10, -4 }, { -15172, 10, -4 }, { -20149, 10, -4 }, { -5379, 10, -4 }, { 8011, 10, -4 }, { 17992, 10, -4 }, { 31042, 10, -4 }, { 3877, 10, -3 }, { 25044, 10, -4 }, { 19032, 10, -4 }, { 15222, 10, -4 }, { -19379, 10, -4 }, { -19809, 10, -4 }, { -405, 10, -3 }, { 15624, 10, -4 }, { -34135, 10, -4 }, { -26665, 10, -4 }, { -28704, 10, -4 }, { -497, 10, -4 } }, z { { 4037, 10, -4 }, { -4784, 10, -4 }, { -388, 10, -3 }, { -204, 10, -3 }, { 5438, 10, -4 }, { -222, 10, -3 }, { 2966, 10, -4 }, { 2481, 10, -4 }, { 4332, 10, -4 }, { -9657, 10, -4 }, { -4292, 10, -4 }, { 2518, 10, -4 }, { 9156, 10, -4 }, { -182, 10, -4 }, { -6459, 10, -4 }, { 49, 10, -3 }, { 7115, 10, -4 }, { -23, 10, -2 }, { -851, 10, -4 }, { -1869, 10, -4 }, { 1625, 10, -3 }, { -12712, 10, -4 }, { 14802, 10, -4 }, { -867, 10, -4 }, { 7573, 10, -4 }, { -9071, 10, -4 }, { -20248, 10, -4 }, { 15755, 10, -4 }, { -81, 10, -3 }, { -12324, 10, -4 }, { 618, 10, -4 }, { 11828, 10, -4 }, { -2459, 10, -4 }, { -6001, 10, -4 }, { -3236, 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 "00F3DBC500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 663254, 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 { 45752, 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 { "10062212 137 18271804588830339727", "10616163 171 18341054025380737894", "10756046 5 18335143076739617476", "10967382 1 18338236088662910433", "11578080 2 17605812773752315204", "116883 192 18270404871451638078", "11806522 49 18409167693280242368", "12403259 327 14836122173598043943", "12553582 1 18411416194026586811", "12788726 201 17987813929368328033", "13140716 1 18412266125025288043", "138480 1 14664143806106738576", "14081887 123 18197761242506977888", "14576447 43 18409168796881291158", "14790565 3 17836371441081038273", "15196674 1 18410856538312841053", "15375462 189 18335148561254261153", "15442244 35 18338237050888630480", "15536298 74 18341612646249373560", "16752209 62 18194949761004111737", "16945 1 18409446960042688208", "17492 89 18337956679598020578", "17804303 29 18201717302048701075", "18186145 218 17458059378513245339", "19591789 44 16466997732065879274", "20291156 8 18410855447253900398", "20645477 70 18339923817769124287", "20905425 154 18342462585901799972", "21267235 1 18410302388626343299", "21634736 98 18408327683339204886", "221490 88 18263370354897375874", "2255824 54 18260834842913893148", "23184049 29 18412543176407398308", "2334 1 18338236097263388106", "23379529 103 18201453479689193238", "23402539 116 18269548338871483622", "23463225 33 18411139099789638110", "23557571 272 18058730200582569754", "23559900 14 18342450431397611776", "2748010 2 16463906575652646288", "2871803 45 18408888464181135108", "3004659 81 18261388931827835687", "314173 41 18339367460527140135", "335352 9 18267022765474602669", "34934 24 18199464544293914860", "4280585 95 17621054062414102926", "465052 167 18271530883592542095", "5104073 3 18412546491916287065", "6992083 37 17976832982113603424", "7364860 26 18341327907055391496", "7471813 234 18339909472710133438", "90525 40 18269558225923258535", "9709674 26 18263364857318241899", "9981440 41 17758117386414250160" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 389, 10, 0 }, { 735, 10, -2 }, { 318, 10, -2 }, { 82, 10, -2 }, { 173, 10, -2 }, { 69, 10, -2 }, { -1, 10, -2 }, { -425, 10, -2 }, { 135, 10, -2 }, { -22, 10, -2 }, { -13, 10, -2 }, { -32, 10, -2 }, { -4, 10, -2 }, { -104, 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 { 869873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2034, 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 "2010.05.05" }, value ivec { 1, 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 { "29", "1 -0.36", "10 0.41", "11 -0.14", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.53", "20 0.08", "25 0.36", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "35 0.45", "4 -0.9", "5 0.29", "6 0.27", "7 -0.14", "8 -0.14", "9 0.28" } }, { 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 { 8, 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 { "9", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "6 1 5 6 8 9 12 rings", "6 4 5 6 7 10 11 rings", "6 7 11 13 15 17 19 rings", "6 8 12 14 16 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }