PC-Compounds ::= { { id { id cid 11840027 }, 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 }, element { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 18, 21, 6, 16, 9, 29, 12, 16, 7, 8, 9, 12, 10, 13, 11, 11, 22, 23, 15, 14, 24, 16, 25, 17, 26, 18, 27, 19, 20, 28, 21, 30, 31 }, order { single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 15, ltop 12, lbottom 26, right 17, rtop 18, rbottom 27, parity same, type planar } }, 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 }, conformers { { x { { -30214, 10, -4 }, { 7785, 10, -4 }, { 11373, 10, -4 }, { -12031, 10, -4 }, { 634, 10, -3 }, { 15859, 10, -4 }, { 9481, 10, -4 }, { 2971, 10, -3 }, { 17196, 10, -4 }, { 37368, 10, -4 }, { 31105, 10, -4 }, { -5041, 10, -4 }, { 35699, 10, -4 }, { 27983, 10, -4 }, { -113, 10, -2 }, { 13294, 10, -4 }, { -23683, 10, -4 }, { -31678, 10, -4 }, { -40694, 10, -4 }, { -46674, 10, -4 }, { -41879, 10, -4 }, { 48206, 10, -4 }, { 37218, 10, -4 }, { 46483, 10, -4 }, { 3238, 10, -3 }, { -533, 10, -3 }, { -279, 10, -2 }, { -43025, 10, -4 }, { 18303, 10, -4 }, { -54113, 10, -4 }, { -44665, 10, -4 } }, y { { 14841, 10, -4 }, { 13062, 10, -4 }, { -34694, 10, -4 }, { -11828, 10, -4 }, { 35884, 10, -4 }, { 1561, 10, -4 }, { -10825, 10, -4 }, { 2685, 10, -4 }, { -2237, 10, -3 }, { -8939, 10, -4 }, { -21436, 10, -4 }, { -11742, 10, -4 }, { 15919, 10, -4 }, { 26763, 10, -4 }, { -12886, 10, -4 }, { 25831, 10, -4 }, { -8205, 10, -4 }, { -1946, 10, -4 }, { -7834, 10, -4 }, { 1718, 10, -4 }, { 14443, 10, -4 }, { -8429, 10, -4 }, { -30382, 10, -4 }, { 16835, 10, -4 }, { 36675, 10, -4 }, { -16966, 10, -4 }, { -8915, 10, -4 }, { -18409, 10, -4 }, { -4147, 10, -3 }, { -626, 10, -4 }, { 23525, 10, -4 } }, z { { -3635, 10, -4 }, { -768, 10, -4 }, { 1968, 10, -4 }, { 9903, 10, -4 }, { -2028, 10, -4 }, { 371, 10, -4 }, { 598, 10, -4 }, { 1232, 10, -4 }, { 1715, 10, -4 }, { 2352, 10, -4 }, { 2591, 10, -4 }, { -322, 10, -4 }, { 935, 10, -4 }, { -143, 10, -4 }, { -13932, 10, -4 }, { -1067, 10, -4 }, { -16121, 10, -4 }, { -6, 10, -1 }, { 2371, 10, -4 }, { 11089, 10, -4 }, { 8893, 10, -4 }, { 3045, 10, -4 }, { 3465, 10, -4 }, { 1602, 10, -4 }, { -369, 10, -4 }, { -2201, 10, -3 }, { -2611, 10, -3 }, { 2409, 10, -4 }, { 2775, 10, -4 }, { 18591, 10, -4 }, { 14049, 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 "00B4AA1B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 727229, 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 { 30475, 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 { "10366900 7 18040443200251020731", "10382601 240 18261666047855794224", "10906281 52 18339648945032587156", "10967382 1 18410006676228354028", "11045977 3 18113627789765711115", "11640471 11 17846506949691829355", "116883 192 17980762641103229758", "12422481 6 18125129707789043008", "12553582 1 18266449919784707822", "12633257 1 18186236225727431379", "13132413 78 18342172237285285364", "13140716 1 18410567410078754256", "13464514 151 18268153231058157996", "13583140 156 16589403441076881570", "14178342 30 18053644052807660586", "14341114 176 18410304605562353587", "14790565 3 18264214789045722620", "15042514 8 17257084866885103170", "15442244 35 18340764858138185748", "1601671 61 18270965644194315206", "18186145 218 18411976987995914590", "18219364 16 18042105691659482741", "18785283 64 18115598169730534220", "19930381 70 18048877695734248369", "20681677 76 18334287635808799221", "20715895 44 17696479486395526657", "20739085 24 18334297556946311092", "21041028 32 18048311146244947822", "21503847 285 18341899558369831314", "22094290 62 18413102866248332165", "22854114 111 18411419526994619671", "23598291 2 18130775785301315807", "238 59 17612822267167520372", "25 1 18335698403352603670", "2748010 2 17404570083800687878", "350125 39 17615129214667246762", "352729 6 17400066969320044494", "474 4 18338230578372824441", "49207404 50 18116447001560804531", "602551 16 16009041608723027763", "6287921 2 18188500188825032829", "7097593 13 18411135793118747855", "7832392 63 18342452664374118486", "84936 182 17986382511146809216", "9981440 41 17476903023517739776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41254, 10, -2 }, { 797, 10, -2 }, { 345, 10, -2 }, { 101, 10, -2 }, { 569, 10, -2 }, { 118, 10, -2 }, { 2, 10, -1 }, { 124, 10, -2 }, { -175, 10, -2 }, { -296, 10, -2 }, { 0, 10, 0 }, { 97, 10, -2 }, { -22, 10, -2 }, { -64, 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 { 900253, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2244, 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, 22, 30, 44, 36, 16, 49, 28, 2, 41, 3, 32, 38, 4, 46, 26, 31, 20, 6, 25, 8, 50, 33, 40, 7, 48, 39, 34, 43, 5, 37, 21, 27, 29, 15, 19, 23, 24, 47, 35, 42, 18, 13, 9, 17, 12, 14, 11, 10, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.47", "13 -0.18", "14 -0.14", "15 -0.14", "16 0.71", "17 -0.11", "18 -0.01", "19 -0.15", "2 -0.23", "20 -0.15", "21 -0.11", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.15", "31 0.15", "4 -0.57", "5 -0.57", "6 0.08", "7 0.09", "8 0.03", "9 0.08" } }, { 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 { 3, 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 { "6", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "5 1 18 19 20 21 rings", "6 2 6 8 13 14 16 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }