PC-Compounds ::= { { id { id cid 69406204 }, 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 { br, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 14 }, aid2 { 4, 9, 25, 9, 5, 6, 9, 7, 8, 10, 15, 16, 11, 17, 12, 18, 14, 19, 13, 20, 13, 21, 22, 23, 24 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 9, 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 { { 10305, 10, -4 }, { 7539, 10, -4 }, { 16639, 10, -4 }, { 6402, 10, -4 }, { -8762, 10, -4 }, { 15044, 10, -4 }, { -17228, 10, -4 }, { -1411, 10, -3 }, { 10792, 10, -4 }, { 29951, 10, -4 }, { -31043, 10, -4 }, { -27923, 10, -4 }, { -36391, 10, -4 }, { 38785, 10, -4 }, { 12995, 10, -4 }, { 12152, 10, -4 }, { -13406, 10, -4 }, { -7925, 10, -4 }, { 3376, 10, -3 }, { -3764, 10, -3 }, { -32096, 10, -4 }, { -47147, 10, -4 }, { 49405, 10, -4 }, { 35629, 10, -4 }, { 1041, 10, -3 } }, y { { -1279, 10, -4 }, { 17193, 10, -4 }, { 22624, 10, -4 }, { 4, 10, -2 }, { -1385, 10, -4 }, { -10334, 10, -4 }, { 9561, 10, -4 }, { -13958, 10, -4 }, { 14475, 10, -4 }, { -8047, 10, -4 }, { 7932, 10, -4 }, { -15588, 10, -4 }, { -4642, 10, -4 }, { -16952, 10, -4 }, { -20311, 10, -4 }, { -10698, 10, -4 }, { 19449, 10, -4 }, { -22758, 10, -4 }, { 1253, 10, -4 }, { 16444, 10, -4 }, { -25381, 10, -4 }, { -5915, 10, -4 }, { -14766, 10, -4 }, { -26495, 10, -4 }, { 26187, 10, -4 } }, z { { 21553, 10, -4 }, { -15146, 10, -4 }, { 4824, 10, -4 }, { 2026, 10, -4 }, { 884, 10, -4 }, { -5176, 10, -4 }, { 2644, 10, -4 }, { -1917, 10, -4 }, { -2197, 10, -4 }, { -4802, 10, -4 }, { 1605, 10, -4 }, { -2957, 10, -4 }, { -1195, 10, -4 }, { -148, 10, -4 }, { -1086, 10, -4 }, { -15769, 10, -4 }, { 5011, 10, -4 }, { -3272, 10, -4 }, { -8936, 10, -4 }, { 3018, 10, -4 }, { -5114, 10, -4 }, { -1989, 10, -4 }, { -343, 10, -4 }, { 392, 10, -3 }, { -17808, 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 "04230DFC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 376355, 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 { 30507, 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 { "10465860 250 17560794369347961322", "10465860 71 18269295515985686278", "11769659 78 18343580754566809799", "12423570 1 9774477741789321105", "12932764 1 17458613528453138991", "14115302 16 17988931071815189563", "14128692 85 18343309171026206926", "14648413 74 18339364166192090177", "14993402 34 18334856061323465159", "15375462 189 18114747014634168122", "15490181 8 17464262994810425764", "15536298 74 18343302604221671340", "16945 1 18129395812166406231", "17804303 29 18273217465081968679", "18186145 218 17895182342818643367", "187816 3 17240777129517684242", "20511035 2 17988356095563254886", "20671657 53 18343029869466381102", "207724 885 18335709295115392163", "21501502 16 18272093850340132271", "21524375 3 17248923681186788316", "23402539 116 18198334061699172046", "23552423 10 18335983176864398967", "23559900 14 17987515910546624006", "2748010 2 18338515360748711671", "3250762 1 17027720552092680466", "5084963 1 18273496767179598675", "6992083 37 18268165162002734385", "7364860 26 18271242845330452208", "74978 22 18408599284154505427", "81228 2 17978812116091564544" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28232, 10, -2 }, { 557, 10, -2 }, { 196, 10, -2 }, { 124, 10, -2 }, { 36, 10, -2 }, { 52, 10, -2 }, { -66, 10, -2 }, { -254, 10, -2 }, { 48, 10, -2 }, { -62, 10, -2 }, { 33, 10, -2 }, { -64, 10, -2 }, { 24, 10, -2 }, { -7, 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 { 56654, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1693, 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, 25, 14, 2, 37, 34, 15, 30, 29, 20, 33, 6, 18, 10, 35, 19, 27, 31, 4, 12, 32, 23, 7, 38, 5, 28, 17, 13, 22, 8, 21, 16, 26, 9, 3, 11, 24, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.23", "10 -0.29", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.3", "17 0.15", "18 0.15", "19 0.15", "2 -0.65", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.5", "3 -0.57", "4 0.43", "5 -0.14", "6 0.14", "7 -0.15", "8 -0.15", "9 0.66" } }, { 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 { "6", "1 1 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 9 anion", "6 5 7 8 11 12 13 rings" } } }, count { heavy-atom 14, 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 } } }