PC-Compounds ::= { { id { id cid 5584 }, 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, 48 }, element { n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 6, 7, 21, 22, 4, 7, 12, 23, 24, 25, 10, 13, 11, 14, 26, 27, 9, 10, 28, 29, 11, 30, 31, 15, 16, 32, 33, 34, 17, 35, 18, 36, 19, 37, 20, 38, 19, 39, 20, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 7, bottom 12, below 23, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -3943, 10, -4 }, { 293, 10, -2 }, { 16679, 10, -4 }, { 2934, 10, -4 }, { 275, 10, -3 }, { -17255, 10, -4 }, { 16026, 10, -4 }, { -10522, 10, -4 }, { -13578, 10, -4 }, { -327, 10, -4 }, { -22289, 10, -4 }, { 23881, 10, -4 }, { 12904, 10, -4 }, { -25895, 10, -4 }, { 6416, 10, -4 }, { -35492, 10, -4 }, { 19582, 10, -4 }, { -38998, 10, -4 }, { 1629, 10, -3 }, { -43798, 10, -4 }, { 37036, 10, -4 }, { 28298, 10, -4 }, { 23025, 10, -4 }, { -273, 10, -3 }, { 3691, 10, -4 }, { 10654, 10, -4 }, { 10252, 10, -4 }, { -19711, 10, -4 }, { -6707, 10, -4 }, { -4519, 10, -4 }, { -18881, 10, -4 }, { 24327, 10, -4 }, { 34187, 10, -4 }, { 18625, 10, -4 }, { 15537, 10, -4 }, { -22573, 10, -4 }, { 3956, 10, -4 }, { -3939, 10, -3 }, { 27168, 10, -4 }, { -45426, 10, -4 }, { 21318, 10, -4 }, { -5398, 10, -3 }, { 40405, 10, -4 }, { 3153, 10, -3 }, { 46281, 10, -4 }, { 22762, 10, -4 }, { 38249, 10, -4 }, { 23278, 10, -4 } }, y { { -93, 10, -4 }, { 22073, 10, -4 }, { 13621, 10, -4 }, { 9626, 10, -4 }, { -12326, 10, -4 }, { 3566, 10, -4 }, { 19459, 10, -4 }, { -17935, 10, -4 }, { -3291, 10, -4 }, { -20774, 10, -4 }, { 2188, 10, -4 }, { 23429, 10, -4 }, { -16877, 10, -4 }, { 8852, 10, -4 }, { -3316, 10, -3 }, { 6022, 10, -4 }, { -29031, 10, -4 }, { 12617, 10, -4 }, { -37234, 10, -4 }, { 11209, 10, -4 }, { 9679, 10, -4 }, { 28381, 10, -4 }, { 4791, 10, -4 }, { 19011, 10, -4 }, { 5852, 10, -4 }, { 12665, 10, -4 }, { 28791, 10, -4 }, { -23451, 10, -4 }, { -22077, 10, -4 }, { 2697, 10, -4 }, { -2574, 10, -4 }, { 19399, 10, -4 }, { 25331, 10, -4 }, { 33029, 10, -4 }, { -11398, 10, -4 }, { 9881, 10, -4 }, { -39756, 10, -4 }, { 4968, 10, -4 }, { -32102, 10, -4 }, { 16596, 10, -4 }, { -46754, 10, -4 }, { 14116, 10, -4 }, { 6201, 10, -4 }, { 1629, 10, -4 }, { 11361, 10, -4 }, { 37814, 10, -4 }, { 30873, 10, -4 }, { 21931, 10, -4 } }, z { { -7681, 10, -4 }, { 9022, 10, -4 }, { -1068, 10, -3 }, { -16334, 10, -4 }, { -4884, 10, -4 }, { -4404, 10, -4 }, { 3563, 10, -4 }, { 16886, 10, -4 }, { 19571, 10, -4 }, { 6058, 10, -4 }, { 8638, 10, -4 }, { -20003, 10, -4 }, { -1372, 10, -3 }, { -14243, 10, -4 }, { 7479, 10, -4 }, { 11601, 10, -4 }, { -12024, 10, -4 }, { -11236, 10, -4 }, { -1408, 10, -4 }, { 171, 10, -3 }, { 9897, 10, -4 }, { 22192, 10, -4 }, { -10536, 10, -4 }, { -17146, 10, -4 }, { -26612, 10, -4 }, { 10205, 10, -4 }, { 3218, 10, -4 }, { 14492, 10, -4 }, { 26321, 10, -4 }, { 20776, 10, -4 }, { 29156, 10, -4 }, { -30181, 10, -4 }, { -16847, 10, -4 }, { -20446, 10, -4 }, { -22737, 10, -4 }, { -24557, 10, -4 }, { 15787, 10, -4 }, { 21698, 10, -4 }, { -19162, 10, -4 }, { -19032, 10, -4 }, { -33, 10, -4 }, { 4111, 10, -4 }, { 89, 10, -4 }, { 14903, 10, -4 }, { 1556, 10, -3 }, { 21534, 10, -4 }, { 26044, 10, -4 }, { 29496, 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 "000015D000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 908799, 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 { 30462, 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 17474162911565454872", "10764073 3 14424545125957399301", "107951 10 15977161372017760482", "12160290 23 17764877183268424454", "12716301 132 18049177849381317620", "12788726 201 17324921946473195742", "13134695 92 18054792780043434847", "13681431 1 18051990124967686942", "14468879 13 15692615528335273368", "15852999 172 18334576884127845065", "16945 1 18269266868295417119", "17876694 64 16985750797248374179", "1813 80 17342381770025943999", "18981168 100 16839127975379823888", "19765921 60 17488738007881075665", "20600515 1 17903659396695431182", "21731228 192 18265604549671529408", "22182313 1 17894636925153651091", "22907989 373 17614008812054702325", "23419403 2 17902210240221946668", "23526113 38 17606700031942532935", "23559900 14 18041856008236282397", "23728640 28 17904174255983857482", "2748010 2 17464019878593096939", "35225 105 17837783592088556794", "394222 165 17704064110080056245", "4340502 62 18341056298319913459", "474 4 18202274814484017296", "484985 159 15796181706883788056", "495365 180 18262519187522476509", "57527573 199 15869648664143376164", "5845 1 15902652034722349662", "7364860 26 18269552750008631431", "81228 2 17405154409400322014", "84936 182 18271257018764922097", "84936 31 18270110215252093783", "90316 7 17114387494362359482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44279, 10, -2 }, { 585, 10, -2 }, { 405, 10, -2 }, { 208, 10, -2 }, { 462, 10, -2 }, { 267, 10, -2 }, { 28, 10, -2 }, { -423, 10, -2 }, { 64, 10, -2 }, { -476, 10, -2 }, { 41, 10, -2 }, { -6, 10, -1 }, { -91, 10, -2 }, { 156, 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 { 936692, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2444, 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 { 4, 14, 12, 1, 10, 16, 5, 8, 3, 6, 9, 11, 7, 13, 15, 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 { "28", "1 -0.57", "10 -0.14", "11 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 0.27", "22 0.27", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.37", "40 0.15", "41 0.15", "42 0.15", "5 0.1", "6 0.1", "7 0.27", "8 0.14", "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 { 46, 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 { "6", "1 1 cation", "1 12 hydrophobe", "1 2 cation", "6 5 10 13 15 17 19 rings", "6 6 11 14 16 18 20 rings", "7 1 5 6 8 9 10 11 rings" } } }, count { heavy-atom 22, 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 } } }