PC-Compounds ::= { { id { id cid 91355 }, 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 }, element { s, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 7, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 4, 5, 6, 16, 7, 8, 9, 23, 17, 37, 38, 39, 13, 21, 32, 12, 14, 17, 15, 18, 14, 19, 27, 16, 28, 20, 20, 19, 29, 30, 31, 22, 24, 23, 33, 25, 26, 34, 26, 35, 36 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, double, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -57623, 10, -4 }, { 43673, 10, -4 }, { -10978, 10, -4 }, { -65569, 10, -4 }, { -6255, 10, -3 }, { -58267, 10, -4 }, { 38052, 10, -4 }, { 34489, 10, -4 }, { 57869, 10, -4 }, { 17658, 10, -4 }, { -14026, 10, -4 }, { -22731, 10, -4 }, { 4155, 10, -4 }, { -609, 10, -4 }, { -36146, 10, -4 }, { -4091, 10, -3 }, { -18992, 10, -4 }, { -17764, 10, -4 }, { -4406, 10, -4 }, { -32349, 10, -4 }, { 2946, 10, -3 }, { 30585, 10, -4 }, { 4228, 10, -3 }, { 40068, 10, -4 }, { 52868, 10, -4 }, { 51761, 10, -4 }, { 6173, 10, -4 }, { -42851, 10, -4 }, { -24273, 10, -4 }, { -805, 10, -4 }, { -35926, 10, -4 }, { 19155, 10, -4 }, { 22431, 10, -4 }, { 39325, 10, -4 }, { 62042, 10, -4 }, { 59996, 10, -4 }, { -1829, 10, -4 }, { -65245, 10, -4 }, { 28618, 10, -4 } }, y { { 8528, 10, -4 }, { 21, 10, -1 }, { 15692, 10, -4 }, { 1108, 10, -4 }, { 2735, 10, -4 }, { 22883, 10, -4 }, { 30699, 10, -4 }, { 22293, 10, -4 }, { 23691, 10, -4 }, { -22913, 10, -4 }, { -3725, 10, -4 }, { -11571, 10, -4 }, { -19118, 10, -4 }, { -7634, 10, -4 }, { -7659, 10, -4 }, { 3826, 10, -4 }, { 7805, 10, -4 }, { -23099, 10, -4 }, { -26835, 10, -4 }, { 11543, 10, -4 }, { -15528, 10, -4 }, { -2543, 10, -4 }, { 4767, 10, -4 }, { -21177, 10, -4 }, { -897, 10, -4 }, { -13868, 10, -4 }, { -2034, 10, -4 }, { -13739, 10, -4 }, { -29281, 10, -4 }, { -35798, 10, -4 }, { 20475, 10, -4 }, { -3295, 10, -3 }, { 186, 10, -3 }, { -31272, 10, -4 }, { 4627, 10, -4 }, { -1827, 10, -3 }, { 15333, 10, -4 }, { -8747, 10, -4 }, { 29286, 10, -4 } }, z { { 1626, 10, -4 }, { 7229, 10, -4 }, { -17313, 10, -4 }, { -10584, 10, -4 }, { 14038, 10, -4 }, { -63, 10, -3 }, { -4671, 10, -4 }, { 1845, 10, -3 }, { 892, 10, -3 }, { 163, 10, -4 }, { -3263, 10, -4 }, { 467, 10, -3 }, { 1669, 10, -4 }, { -466, 10, -3 }, { 6073, 10, -4 }, { -255, 10, -4 }, { -9559, 10, -4 }, { 10969, 10, -4 }, { 947, 10, -3 }, { -8056, 10, -4 }, { -1952, 10, -4 }, { 3053, 10, -4 }, { 959, 10, -4 }, { -9056, 10, -4 }, { -6141, 10, -4 }, { -11149, 10, -4 }, { -11036, 10, -4 }, { 12113, 10, -4 }, { 17117, 10, -4 }, { 14458, 10, -4 }, { -13112, 10, -4 }, { 696, 10, -4 }, { 8725, 10, -4 }, { -13022, 10, -4 }, { -7965, 10, -4 }, { -16696, 10, -4 }, { -1411, 10, -3 }, { -10465, 10, -4 }, { -7173, 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 "000164DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 741904, 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 { 71187, 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 { "10165383 225 18187373095434538822", "10319926 262 18186793726037487970", "11112241 14 17915726777085803401", "11456790 92 18192154802235283482", "11595378 159 16370997486717968102", "12107698 1 18059858294906393004", "12236239 1 16056877992456809599", "12403259 415 18261108539309302509", "12730499 353 18337962198815456394", "13402501 40 18408603660831623244", "13533116 47 18202847643083947092", "13726171 33 17973733764195013960", "14528608 73 18341328920794403895", "15183329 4 16056883533281087545", "15840311 113 18269846333300496305", "20554085 129 16877936123566953201", "21033648 29 18334860562823750906", "21033650 10 13901369060799561690", "21475661 188 18336545023338071450", "21792961 116 18193295022545116918", "22122407 14 17775019963618557777", "221357 26 18271529680943144254", "23227448 37 18338515364964928158", "23559900 14 18260557697206824942", "2747138 104 18041575693412412249", "2838139 119 18340764858402085895", "34797466 226 17846503617177275783", "4371632 12 16770963704591090576", "495365 180 18059848485554834970", "5104073 3 18259703397782753179", "53794403 172 18188497998545335940", "633830 44 18340759386281649422", "7808743 9 17969512683362792654" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4967, 10, -1 }, { 1519, 10, -2 }, { 307, 10, -2 }, { 123, 10, -2 }, { 784, 10, -2 }, { 57, 10, -2 }, { -7, 10, -2 }, { 812, 10, -2 }, { -6, 10, -2 }, { -31, 10, -1 }, { -62, 10, -2 }, { -1, 10, -1 }, { 25, 10, -2 }, { 226, 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 { 1065302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2746, 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 "2010.05.05" }, value ivec { 1, 12, 7, 15, 2, 11, 14, 8, 17, 5, 3, 13, 9, 16, 4, 6, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.49", "10 -0.6", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.01", "17 0.08", "18 -0.15", "19 -0.15", "2 1.49", "20 -0.15", "21 0.1", "22 -0.15", "23 -0.01", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "38 0.5", "39 0.5", "4 -0.68", "5 -0.65", "6 -0.65", "7 -0.68", "8 -0.65", "9 -0.65" } }, { 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 { 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 { "14", "1 10 cation", "1 10 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 4 5 6 anion", "4 2 7 8 9 anion", "6 11 12 13 14 18 19 rings", "6 11 12 15 16 17 20 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 5 } } }