PC-Compounds ::= { { id { id cid 34367 }, 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 { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 18, 9, 18, 18, 5, 6, 9, 19, 7, 10, 8, 11, 8, 12, 13, 20, 21, 14, 22, 15, 23, 16, 24, 17, 25, 16, 26, 17, 27, 28, 29 }, order { single, single, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 { { 3555, 10, -3 }, { 1971, 10, -3 }, { 41931, 10, -4 }, { 1686, 10, -4 }, { -6166, 10, -4 }, { -384, 10, -3 }, { -15122, 10, -4 }, { -13694, 10, -4 }, { 16742, 10, -4 }, { -5458, 10, -4 }, { -465, 10, -4 }, { -23397, 10, -4 }, { -20194, 10, -4 }, { -13798, 10, -4 }, { -7014, 10, -4 }, { -22673, 10, -4 }, { -16777, 10, -4 }, { 32981, 10, -4 }, { -1049, 10, -4 }, { 20203, 10, -4 }, { 21964, 10, -4 }, { 1346, 10, -4 }, { 7034, 10, -4 }, { -30317, 10, -4 }, { -27769, 10, -4 }, { -13443, 10, -4 }, { -4554, 10, -4 }, { -29072, 10, -4 }, { -21747, 10, -4 } }, y { { -217, 10, -3 }, { -1532, 10, -4 }, { -4082, 10, -4 }, { -421, 10, -4 }, { -11445, 10, -4 }, { 12024, 10, -4 }, { -5914, 10, -4 }, { 8485, 10, -4 }, { -1902, 10, -4 }, { -25125, 10, -4 }, { 25269, 10, -4 }, { -14101, 10, -4 }, { 18238, 10, -4 }, { -33371, 10, -4 }, { 35093, 10, -4 }, { -27915, 10, -4 }, { 31613, 10, -4 }, { -2743, 10, -4 }, { -251, 10, -4 }, { -11393, 10, -4 }, { 6316, 10, -4 }, { -29379, 10, -4 }, { 28002, 10, -4 }, { -10037, 10, -4 }, { 1571, 10, -3 }, { -44141, 10, -4 }, { 45564, 10, -4 }, { -34534, 10, -4 }, { 39437, 10, -4 } }, z { { -22219, 10, -4 }, { -1469, 10, -4 }, { 3317, 10, -4 }, { 14171, 10, -4 }, { 721, 10, -3 }, { 737, 10, -3 }, { -222, 10, -3 }, { -2122, 10, -4 }, { 12377, 10, -4 }, { 9285, 10, -4 }, { 9631, 10, -4 }, { -9732, 10, -4 }, { -9509, 10, -4 }, { 1713, 10, -4 }, { 2182, 10, -4 }, { -7709, 10, -4 }, { -73, 10, -2 }, { -4977, 10, -4 }, { 24788, 10, -4 }, { 16643, 10, -4 }, { 17427, 10, -4 }, { 16579, 10, -4 }, { 16972, 10, -4 }, { -17032, 10, -4 }, { -16852, 10, -4 }, { 3124, 10, -4 }, { 3736, 10, -4 }, { -13486, 10, -4 }, { -12977, 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 "0000863F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 546208, 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 { 20459, 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 { "10764073 3 16615395694079083698", "11640471 11 17749954341358644244", "12173636 292 18194117413269302500", "12423570 1 16958969958112937993", "12539773 59 17392249196675647364", "12617007 42 18053091007043672543", "12788726 201 18335715952377998254", "12841375 5 17259925420309074974", "13681431 1 17765727097219390894", "14790565 3 18411136892768168601", "14817 1 13565799907086996882", "15475509 8 18272384091815067135", "16945 1 18266153124601298779", "17134986 127 17759521071477459388", "17921350 177 15534647451405483788", "1813 80 18053403250717951871", "18785283 64 17040379924831619337", "19591789 44 18339071610790813833", "20645476 183 18116994377746324352", "20645477 70 17041460182580307087", "20905425 154 17541913808783495505", "21330990 113 17842028548785433395", "21524375 3 17899138204776268096", "2334 1 17758926571116118705", "23419403 2 17344321561960984168", "23557571 272 18272089431177792656", "23559900 14 18057023741720656058", "27216 239 12397154780940093038", "2748010 2 17831550426395540315", "576247 118 18196384837983956799", "6786 2 17045199187528194844", "7364860 26 17329986310047444275", "81228 2 18341341062408149266", "84936 31 17123396853858705332" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36056, 10, -2 }, { 447, 10, -2 }, { 422, 10, -2 }, { 148, 10, -2 }, { 6, 10, 0 }, { 238, 10, -2 }, { -35, 10, -2 }, { -3, 10, 0 }, { -23, 10, -1 }, { -33, 10, -1 }, { -1, 10, -1 }, { 84, 10, -2 }, { -16, 10, -2 }, { 39, 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 { 786738, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1969, 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, 10, 11, 7, 12, 5, 8, 4, 13, 6, 3, 2, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.21", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.93", "2 -0.43", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 0.29", "5 -0.14", "6 -0.14", "9 0.28" } }, { 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 { 32, 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 { "4", "1 3 acceptor", "5 4 5 6 7 8 rings", "6 5 7 10 12 14 16 rings", "6 6 8 11 13 15 17 rings" } } }, count { heavy-atom 18, 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 } } }