PC-Compounds ::= { { id { id cid 59298130 }, 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 }, element { cl, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 12 }, aid2 { 11, 5, 12, 4, 5, 6, 13, 7, 8, 14, 15, 16, 17, 18, 9, 19, 10, 20, 11, 21, 11, 22, 23, 24, 25 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 13, 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 }, conformers { { x { { -45084, 10, -4 }, { 36196, 10, -4 }, { 13161, 10, -4 }, { -1309, 10, -4 }, { 22798, 10, -4 }, { 16657, 10, -4 }, { -10439, 10, -4 }, { -5715, 10, -4 }, { -23973, 10, -4 }, { -19249, 10, -4 }, { -28378, 10, -4 }, { 45335, 10, -4 }, { 15246, 10, -4 }, { 18826, 10, -4 }, { 22973, 10, -4 }, { 1505, 10, -3 }, { 27077, 10, -4 }, { 1034, 10, -3 }, { -7152, 10, -4 }, { 1074, 10, -4 }, { -30975, 10, -4 }, { -2255, 10, -3 }, { 55355, 10, -4 }, { 46472, 10, -4 }, { 42199, 10, -4 } }, y { { 7178, 10, -4 }, { 967, 10, -4 }, { -7285, 10, -4 }, { -3682, 10, -4 }, { 4942, 10, -4 }, { -16172, 10, -4 }, { -11876, 10, -4 }, { 7876, 10, -4 }, { -8511, 10, -4 }, { 11243, 10, -4 }, { 3049, 10, -4 }, { 12271, 10, -4 }, { -13152, 10, -4 }, { 12498, 10, -4 }, { 9602, 10, -4 }, { -1083, 10, -3 }, { -19513, 10, -4 }, { -25126, 10, -4 }, { -20925, 10, -4 }, { 1439, 10, -3 }, { -14995, 10, -4 }, { 20256, 10, -4 }, { 9231, 10, -4 }, { 16602, 10, -4 }, { 20322, 10, -4 } }, z { { -847, 10, -4 }, { -4333, 10, -4 }, { -37, 10, -4 }, { -243, 10, -4 }, { -113, 10, -4 }, { 12106, 10, -4 }, { -6882, 10, -4 }, { 6205, 10, -4 }, { -7077, 10, -4 }, { 601, 10, -3 }, { -631, 10, -4 }, { -4158, 10, -4 }, { -9108, 10, -4 }, { -7041, 10, -4 }, { 9832, 10, -4 }, { 21541, 10, -4 }, { 11798, 10, -4 }, { 12288, 10, -4 }, { -11924, 10, -4 }, { 11616, 10, -4 }, { -12281, 10, -4 }, { 11111, 10, -4 }, { -7388, 10, -4 }, { 5847, 10, -4 }, { -10903, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0388D15200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 283347, 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 { 20297, 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 { "11062470 55 17603587413366419629", "12119455 92 16226040115315812266", "12346645 44 18335138696051985482", "12932764 1 18340754988377173185", "13214271 11 17821732766553386373", "13760787 19 18335135393491465531", "13760787 5 18340198588771039815", "14911166 2 17846775213576205021", "14993402 34 18130784555940875845", "15310529 11 18040990692532422787", "15342168 16 17459483306485692148", "15669948 3 18130776876270513839", "15775835 57 18409167705616583132", "16945 1 17631999872107561915", "170605 34 18335424547669085490", "18186145 218 18187364350785756222", "19026448 4 17095804300912819463", "20279233 1 15068623760188368331", "204376 136 17531252802759910482", "20645464 45 15068340111842096103", "20645476 183 18410570712798159911", "20645477 70 18115863006336561507", "20871999 31 17845646079353293255", "21119208 17 18202568384299597508", "21293036 1 18060701684527925221", "21499 59 18113619023399836414", "23402539 116 18060413634082891884", "23559900 14 17775566464427489544", "2748010 2 17700389641394575753", "3312278 4 18411701019272817763", "369184 2 17749668489694090931", "449060 50 17821732728004104319", "474 4 18113906004503846500", "53812653 8 18201157650825374297", "7364860 26 18269272370565540322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24384, 10, -2 }, { 746, 10, -2 }, { 143, 10, -2 }, { 91, 10, -2 }, { 228, 10, -2 }, { 22, 10, -2 }, { -12, 10, -2 }, { -331, 10, -2 }, { 126, 10, -2 }, { 39, 10, -2 }, { -17, 10, -2 }, { 1, 10, -1 }, { 19, 10, -2 }, { -81, 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 { 480733, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1482, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 5, 10, 7, 3, 9, 11, 6, 12, 4, 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 { "15", "1 -0.18", "10 -0.15", "11 0.18", "12 -0.05", "19 0.15", "2 -0.9", "20 0.15", "21 0.15", "22 0.15", "3 0.14", "4 -0.14", "5 -0.05", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "4", "1 2 cation", "1 2 donor", "1 6 hydrophobe", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 12, 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 } } }