PC-Compounds ::= { { id { id cid 69873234 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, o, o, n, n, n, n, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 19, 21, 20, 22, 23, 25, 24, 26, 9, 10, 13, 11, 12, 35, 13, 14, 13, 16, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 15, 17, 16, 18, 36, 19, 37, 20, 38, 20, 23, 39, 40, 24, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -23028, 10, -4 }, { -30298, 10, -4 }, { -46473, 10, -4 }, { -56709, 10, -4 }, { 45327, 10, -4 }, { 72314, 10, -4 }, { 22861, 10, -4 }, { 29466, 10, -4 }, { 48824, 10, -4 }, { 54504, 10, -4 }, { 635, 10, -2 }, { 68971, 10, -4 }, { 31914, 10, -4 }, { 9953, 10, -4 }, { 6135, 10, -4 }, { 1645, 10, -3 }, { -91, 10, -4 }, { -739, 10, -3 }, { -13564, 10, -4 }, { -17222, 10, -4 }, { -23865, 10, -4 }, { -34112, 10, -4 }, { -38233, 10, -4 }, { -48651, 10, -4 }, { -60125, 10, -4 }, { -70458, 10, -4 }, { 42792, 10, -4 }, { 46878, 10, -4 }, { 53226, 10, -4 }, { 52514, 10, -4 }, { 66162, 10, -4 }, { 65029, 10, -4 }, { 70661, 10, -4 }, { 75685, 10, -4 }, { 81984, 10, -4 }, { 14477, 10, -4 }, { 2676, 10, -4 }, { -9823, 10, -4 }, { -17344, 10, -4 }, { -20664, 10, -4 }, { -28176, 10, -4 }, { -32854, 10, -4 }, { -39008, 10, -4 }, { -41597, 10, -4 }, { -51682, 10, -4 }, { -49997, 10, -4 }, { -65945, 10, -4 }, { -6142, 10, -3 }, { -6381, 10, -3 }, { -72079, 10, -4 }, { -74011, 10, -4 }, { -76154, 10, -4 } }, y { { -16581, 10, -4 }, { 10033, 10, -4 }, { -21151, 10, -4 }, { 1936, 10, -3 }, { 747, 10, -4 }, { -7887, 10, -4 }, { -5051, 10, -4 }, { 17795, 10, -4 }, { -13371, 10, -4 }, { 8495, 10, -4 }, { -14755, 10, -4 }, { 6336, 10, -4 }, { 4706, 10, -4 }, { -1318, 10, -4 }, { 12094, 10, -4 }, { 21187, 10, -4 }, { -10713, 10, -4 }, { 15882, 10, -4 }, { -7024, 10, -4 }, { 6287, 10, -4 }, { -27156, 10, -4 }, { 21362, 10, -4 }, { -31938, 10, -4 }, { 19904, 10, -4 }, { -25012, 10, -4 }, { 17769, 10, -4 }, { -17911, 10, -4 }, { -18918, 10, -4 }, { 5448, 10, -4 }, { 1926, 10, -3 }, { -25377, 10, -4 }, { -10776, 10, -4 }, { 10957, 10, -4 }, { 11309, 10, -4 }, { -8951, 10, -4 }, { 31777, 10, -4 }, { -21151, 10, -4 }, { 26425, 10, -4 }, { -35363, 10, -4 }, { -23622, 10, -4 }, { 22204, 10, -4 }, { 30356, 10, -4 }, { -40243, 10, -4 }, { -35283, 10, -4 }, { 28419, 10, -4 }, { 10618, 10, -4 }, { -16417, 10, -4 }, { -33181, 10, -4 }, { -28015, 10, -4 }, { 8406, 10, -4 }, { 26237, 10, -4 }, { 17425, 10, -4 } }, z { { -7833, 10, -4 }, { -4511, 10, -4 }, { 6792, 10, -4 }, { -4365, 10, -4 }, { 264, 10, -4 }, { 3739, 10, -4 }, { -2419, 10, -4 }, { 1468, 10, -4 }, { -1643, 10, -4 }, { 8724, 10, -4 }, { -5687, 10, -4 }, { 4298, 10, -4 }, { -253, 10, -4 }, { -2917, 10, -4 }, { -126, 10, -3 }, { 91, 10, -3 }, { -5107, 10, -4 }, { -1799, 10, -4 }, { -5658, 10, -4 }, { -4, 10, -1 }, { 17, 10, -2 }, { 3281, 10, -4 }, { 2538, 10, -4 }, { 7344, 10, -4 }, { 7545, 10, -4 }, { -1152, 10, -4 }, { -96, 10, -2 }, { 7623, 10, -4 }, { 19191, 10, -4 }, { 8167, 10, -4 }, { -599, 10, -3 }, { -15799, 10, -4 }, { -5511, 10, -4 }, { 11384, 10, -4 }, { 688, 10, -4 }, { 2305, 10, -4 }, { -6504, 10, -4 }, { -75, 10, -3 }, { -1472, 10, -4 }, { 11588, 10, -4 }, { 12468, 10, -4 }, { -2855, 10, -4 }, { 964, 10, -3 }, { -7344, 10, -4 }, { 13536, 10, -4 }, { 13015, 10, -4 }, { 10972, 10, -4 }, { 14711, 10, -4 }, { -2311, 10, -4 }, { 4271, 10, -4 }, { 4799, 10, -4 }, { -10477, 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 "042A2E5200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 890427, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55866, 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 { "10050765 1 18337674246943576436", "100830 39 18410012113731096105", "10319926 262 18341039791948199090", "11973863 73 17603855668623841058", "12616971 3 17385729101829399108", "12760667 363 18339640161170904447", "13140716 1 18412824715603227904", "14251764 18 18131066009158283788", "14866123 147 18408887352143814915", "15021287 119 17385449829970685165", "15042514 8 18410013247533838509", "15131766 46 16517966031948687108", "15196674 1 18412823608281874212", "15537594 2 17749387023439112650", "15849732 13 18113902619821808181", "15927050 60 18338511933529203727", "19141452 34 18411697673677891132", "21033648 29 17631150014228469426", "21236236 1 18411981377758439495", "21267235 1 18410296952015196798", "22182313 1 17774182148421645487", "23522609 53 17896344496360322564", "23559900 14 18271799117490696256", "25147074 1 17968950802176070972", "335352 9 18412543189097375284", "350125 39 18339928237095188773", "4073 2 18410011053206340626", "4325135 7 11458435613482657480", "5104073 3 18341040883555642624", "559249 180 18409728456546839779", "59755656 520 18334008364086988327" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49167, 10, -2 }, { 1804, 10, -2 }, { 322, 10, -2 }, { 79, 10, -2 }, { 993, 10, -2 }, { 151, 10, -2 }, { -4, 10, -2 }, { 111, 10, -2 }, { -299, 10, -2 }, { -597, 10, -2 }, { -39, 10, -2 }, { -11, 10, -2 }, { 6, 10, -2 }, { 114, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1026372, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2782, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 10, 7, 2, 4, 11, 8, 9, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "29", "1 -0.36", "10 0.37", "11 0.27", "12 0.27", "13 0.72", "14 0.31", "16 0.16", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 0.28", "22 0.28", "23 0.28", "24 0.28", "25 0.28", "26 0.28", "3 -0.56", "35 0.36", "36 0.15", "37 0.15", "38 0.15", "4 -0.56", "5 -0.84", "6 -0.9", "7 -0.62", "8 -0.62", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 6 donor", "1 8 acceptor", "4 5 7 8 13 cation", "6 14 15 17 18 19 20 rings", "6 5 6 9 10 11 12 rings", "6 7 8 13 14 15 16 rings" } } }, count { heavy-atom 26, 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 1 } } }