PC-Compounds ::= { { id { id cid 54522075 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { f, f, f, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9 }, aid2 { 7, 8, 8, 5, 9, 6, 7, 10, 8, 11, 12, 13, 14, 15, 16, 17, 18 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 10, 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 }, conformers { { x { { 20826, 10, -4 }, { -28485, 10, -4 }, { -21343, 10, -4 }, { 9845, 10, -4 }, { 6491, 10, -4 }, { -5875, 10, -4 }, { 18388, 10, -4 }, { -17861, 10, -4 }, { 18014, 10, -4 }, { 4151, 10, -4 }, { -848, 10, -3 }, { -3832, 10, -4 }, { 16265, 10, -4 }, { 27548, 10, -4 }, { -16136, 10, -4 }, { 19327, 10, -4 }, { 27933, 10, -4 }, { 13222, 10, -4 } }, y { { -16049, 10, -4 }, { -6749, 10, -4 }, { 8297, 10, -4 }, { 9115, 10, -4 }, { 507, 10, -4 }, { -7631, 10, -4 }, { -8533, 10, -4 }, { 1142, 10, -4 }, { 19902, 10, -4 }, { 6433, 10, -4 }, { -14447, 10, -4 }, { -13836, 10, -4 }, { -15389, 10, -4 }, { -307, 10, -3 }, { 8002, 10, -4 }, { 26679, 10, -4 }, { 16511, 10, -4 }, { 25522, 10, -4 } }, z { { -3857, 10, -4 }, { -5578, 10, -4 }, { 8414, 10, -4 }, { -6465, 10, -4 }, { 4402, 10, -4 }, { 595, 10, -4 }, { 7237, 10, -4 }, { -2566, 10, -4 }, { -2182, 10, -4 }, { 1334, 10, -3 }, { 8777, 10, -4 }, { -8215, 10, -4 }, { 15497, 10, -4 }, { 9571, 10, -4 }, { -10901, 10, -4 }, { -1067, 10, -3 }, { 894, 10, -4 }, { 5896, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033FF0DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 135253, 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 { 5074, 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 { "12932741 1 17385445436065906763", "12932764 1 17240756268787492635", "14128692 85 18271810090319650294", "20653091 64 18408038515775257106", "21040471 1 17829330529488159908", "23552423 10 18412259532456502367", "23552449 11 18115009866563844954", "24536 1 18410567418315377715", "29004967 10 18041842796700744890", "5084963 1 18341603798600809147" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 15753, 10, -2 }, { 347, 10, -2 }, { 164, 10, -2 }, { 81, 10, -2 }, { 187, 10, -2 }, { 36, 10, -2 }, { -7, 10, -2 }, { -1, 10, -2 }, { 2, 10, -1 }, { -137, 10, -2 }, { 12, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 290767, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1001, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 50, 6, 80, 72, 68, 71, 51, 66, 61, 34, 77, 16, 74, 44, 70, 38, 73, 55, 18, 79, 27, 69, 11, 28, 8, 49, 59, 7, 48, 75, 41, 47, 9, 23, 81, 33, 2, 12, 4, 52, 32, 26, 25, 36, 67, 53, 54, 5, 13, 20, 29, 62, 58, 30, 56, 63, 57, 37, 3, 14, 78, 64, 19, 24, 10, 65, 82, 35, 60, 21, 17, 40, 42, 22, 76, 46, 15, 31, 39, 45, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.34", "2 -0.34", "3 -0.34", "4 -0.56", "5 0.28", "7 0.34", "8 0.68", "9 0.28" } }, { 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 { "1", "1 4 acceptor" } } }, count { heavy-atom 9, 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 } } }