PC-Compounds ::= { { id { id cid 7333765 }, 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 }, element { br, s, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19 }, aid2 { 17, 14, 18, 11, 9, 12, 9, 10, 11, 11, 12, 23, 9, 12, 13, 15, 20, 21, 14, 22, 16, 19, 24, 17, 25, 18, 26, 27, 28 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 12, right 13, rtop 22, rbottom 14, parity opposite, type planar } }, 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 }, conformers { { x { { -57941, 10, -4 }, { -32494, 10, -4 }, { 36721, 10, -4 }, { 14617, 10, -4 }, { -11918, 10, -4 }, { 24829, 10, -4 }, { 11031, 10, -4 }, { 537, 10, -4 }, { 13805, 10, -4 }, { 38254, 10, -4 }, { 23884, 10, -4 }, { -1029, 10, -4 }, { -10541, 10, -4 }, { -24232, 10, -4 }, { 43232, 10, -4 }, { -3173, 10, -3 }, { -44867, 10, -4 }, { -46634, 10, -4 }, { 54476, 10, -4 }, { 37637, 10, -4 }, { 45108, 10, -4 }, { -9545, 10, -4 }, { 10417, 10, -4 }, { 37391, 10, -4 }, { -28123, 10, -4 }, { -5552, 10, -3 }, { 57578, 10, -4 }, { 60796, 10, -4 } }, y { { -2647, 10, -4 }, { 2823, 10, -4 }, { -23672, 10, -4 }, { 22319, 10, -4 }, { -16777, 10, -4 }, { 1297, 10, -4 }, { -17954, 10, -4 }, { 344, 10, -3 }, { 10091, 10, -4 }, { 7155, 10, -4 }, { -12745, 10, -4 }, { -11191, 10, -4 }, { 10995, 10, -4 }, { 6623, 10, -4 }, { 10358, 10, -4 }, { 507, 10, -3 }, { 563, 10, -4 }, { -1072, 10, -4 }, { 5324, 10, -4 }, { 16525, 10, -4 }, { 741, 10, -4 }, { 21795, 10, -4 }, { -28057, 10, -4 }, { 17269, 10, -4 }, { 7021, 10, -4 }, { -4362, 10, -4 }, { 8076, 10, -4 }, { -1502, 10, -4 } }, z { { -18965, 10, -4 }, { 16592, 10, -4 }, { 1739, 10, -4 }, { 51, 10, -2 }, { 584, 10, -4 }, { 3565, 10, -4 }, { 1311, 10, -4 }, { 2873, 10, -4 }, { 3964, 10, -4 }, { 4586, 10, -4 }, { 2256, 10, -4 }, { 1484, 10, -4 }, { 3151, 10, -4 }, { 2247, 10, -4 }, { -9116, 10, -4 }, { -8988, 10, -4 }, { -5809, 10, -4 }, { 7755, 10, -4 }, { -1433, 10, -3 }, { 10251, 10, -4 }, { 102, 10, -2 }, { 4124, 10, -4 }, { 372, 10, -4 }, { -15144, 10, -4 }, { -19017, 10, -4 }, { 12963, 10, -4 }, { -24352, 10, -4 }, { -8762, 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 "006FE78500000001" }, { 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 { 471096, 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 { 40596, 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 { "10366900 7 18408039628404239665", "10693767 8 18131068191434408470", "11471102 20 18410569578562588763", "117890 112 15430031063185013645", "11796584 16 14548750477409667660", "12011746 2 18408042922285245101", "12236239 1 17561083618537049033", "12403259 415 17386011620330239899", "12616999 72 18334016086369608064", "13140716 1 18196369449569842456", "13583140 156 16805609204323925769", "13760787 5 18410015394806230123", "13862211 1 18342734105239042970", "14251764 38 16370725920088703885", "14576447 43 18130779083936126655", "14911166 2 18341618139581194852", "15048467 5 14273451496187949388", "15196674 1 18339080384881238617", "15475509 35 14045741508720349958", "15961568 22 16443355290559489300", "16945 1 18412824694106890000", "17349148 13 17775287162008008835", "18186145 218 17989484134374340953", "18222031 100 17632852027694223857", "200 152 18201992227896571905", "20612939 158 18334859385939564094", "20645477 70 18335977567241659851", "21065201 7 15267342881880261795", "21267235 1 18340495461021364490", "21637258 2 15769774624466282788", "23402539 116 16917071062071922129", "23402655 69 18341044138840347381", "23557571 272 16732990851161581637", "23559900 14 17022900103774076106", "25147074 1 18198066871804858520", "2748010 2 18051973924651811144", "296302 2 16950281806425032281", "300161 21 14056990634038899613", "3286 77 17345737621442645531", "34797466 226 16588323686288286687", "4990 188 17561092392944192740", "5104073 3 18338800005200382089", "537710 114 18411422795818354832", "602551 16 15051152593785579319", "633830 44 18041563512173023491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38295, 10, -2 }, { 1186, 10, -2 }, { 183, 10, -2 }, { 134, 10, -2 }, { 344, 10, -2 }, { 68, 10, -2 }, { -32, 10, -2 }, { -24, 10, -2 }, { -552, 10, -2 }, { -224, 10, -2 }, { 16, 10, -2 }, { 138, 10, -2 }, { -15, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 776048, 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 { 2274, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 6, 3, 2, 5 } } } } }, 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 { "26", "1 -0.06", "10 0.44", "11 0.5", "12 0.62", "13 -0.11", "14 -0.01", "15 -0.29", "16 -0.15", "17 0.06", "18 -0.11", "19 -0.3", "2 -0.08", "22 0.15", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.38", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.49", "8 0.03", "9 0.62" } }, { 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 { 34, 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 { "8", "1 1 hydrophobe", "1 19 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 2 14 16 17 18 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }