PC-Compounds ::= { { id { id cid 3845 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13 }, aid2 { 8, 14, 21, 14, 5, 7, 15, 6, 9, 8, 11, 10, 14, 10, 12, 17, 16, 13, 18, 13, 19, 20 }, order { double, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 5072, 10, -4 }, { -3094, 10, -3 }, { -38906, 10, -4 }, { -6286, 10, -4 }, { 744, 10, -3 }, { 11879, 10, -4 }, { -15536, 10, -4 }, { 1789, 10, -4 }, { 16904, 10, -4 }, { -12588, 10, -4 }, { 25525, 10, -4 }, { 30543, 10, -4 }, { 34833, 10, -4 }, { -29727, 10, -4 }, { -9462, 10, -4 }, { -19942, 10, -4 }, { 13738, 10, -4 }, { 29057, 10, -4 }, { 37842, 10, -4 }, { 4546, 10, -3 }, { -40324, 10, -4 } }, y { { 28307, 10, -4 }, { -17554, 10, -4 }, { 3883, 10, -4 }, { -10558, 10, -4 }, { -7784, 10, -4 }, { 5573, 10, -4 }, { -465, 10, -4 }, { 16511, 10, -4 }, { -18077, 10, -4 }, { 12604, 10, -4 }, { 8573, 10, -4 }, { -15089, 10, -4 }, { -1811, 10, -4 }, { -4115, 10, -4 }, { -2016, 10, -3 }, { 2056, 10, -3 }, { -28477, 10, -4 }, { 18844, 10, -4 }, { -23135, 10, -4 }, { 441, 10, -4 }, { -2041, 10, -3 } }, z { { 17, 10, -4 }, { 8, 10, -4 }, { -16, 10, -4 }, { 12, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { -4, 10, -4 }, { -8, 10, -4 }, { -3, 10, -4 }, { -8, 10, -4 }, { -4, 10, -4 }, { 12, 10, -4 }, { -11, 10, -4 }, { 1, 10, -3 }, { -12, 10, -4 }, { -2, 10, -4 }, { -12, 10, -4 }, { 5, 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 "00000F0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 419261, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40673, 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 { "10130415 120 18334574624763947035", "10219947 1 18342459244137493206", "10618630 7 18409730621373692446", "10967382 1 18410573989531022342", "11132069 177 18411412908344619106", "11471102 20 18410006645984150565", "11806522 49 18267017443825610271", "12032990 46 18410862048740174494", "14251717 144 18338792428835963975", "14325111 11 18410575110448739427", "15536298 74 18272370888700080664", "16945 1 18338799030058143012", "17990270 104 18336545035663836763", "193761 8 17545884192795232774", "20201158 50 18335420162133007931", "20645477 70 18412259511108442175", "20871998 184 18058161718151991828", "20871998 22 18270971128535314382", "21267235 1 18411147908799515975", "21501502 16 18194406585122280224", "221490 88 18119814861501084155", "2334 1 18410573955123622822", "23402539 116 18341602716390655806", "23463225 33 18410293588396187134", "23552423 10 18188777137022212038", "23559900 14 18195800774852172482", "2748010 2 18339355262814608356", "3071541 12 18267026248176510900", "3071541 158 18260265269636046717", "3312278 4 18410014316616399563", "34934 24 18410845543154358775", "528886 8 18411976975137327858", "53812653 166 18270676579809965120", "63268167 104 18411705412802627233", "7364860 26 18197497535156076328", "81228 2 18120949303818043936", "8809292 202 18260271849589260595" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26552, 10, -2 }, { 552, 10, -2 }, { 218, 10, -2 }, { 59, 10, -2 }, { 2, 10, 0 }, { 78, 10, -2 }, { 0, 10, 0 }, { -193, 10, -2 }, { 0, 10, 0 }, { -28, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 583224, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1418, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "21", "1 -0.57", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.71", "15 0.4", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.65", "20 0.15", "21 0.5", "3 -0.57", "4 -0.6", "5 0.1", "6 0.09", "7 0.11", "8 0.47", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 14 anion", "6 4 5 6 7 8 10 rings", "6 5 6 9 11 12 13 rings" } } }, count { heavy-atom 14, 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 3 } } }