PC-Compounds ::= { { id { id cid 56604880 }, 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 { cl, f, f, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17 }, aid2 { 19, 20, 20, 20, 9, 13, 18, 8, 9, 18, 21, 11, 12, 10, 14, 22, 16, 23, 17, 24, 15, 20, 15, 25, 26, 19, 27, 19, 28 }, order { single, single, single, single, double, single, triple, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 18, below 21, 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, 26, 27, 28 }, conformers { { x { { -50427, 10, -4 }, { 41533, 10, -4 }, { 31759, 10, -4 }, { 21576, 10, -4 }, { 11795, 10, -4 }, { -4688, 10, -4 }, { -693, 10, -3 }, { -17743, 10, -4 }, { 6606, 10, -4 }, { 12758, 10, -4 }, { -24194, 10, -4 }, { -21404, 10, -4 }, { 23727, 10, -4 }, { 25023, 10, -4 }, { 30681, 10, -4 }, { -34308, 10, -4 }, { -31518, 10, -4 }, { -5783, 10, -4 }, { -3797, 10, -3 }, { 29507, 10, -4 }, { -9888, 10, -4 }, { 8298, 10, -4 }, { -21438, 10, -4 }, { -16469, 10, -4 }, { 3016, 10, -3 }, { 40245, 10, -4 }, { -39243, 10, -4 }, { -34236, 10, -4 } }, y { { 24054, 10, -4 }, { 18873, 10, -4 }, { 12438, 10, -4 }, { 26023, 10, -4 }, { -1324, 10, -4 }, { -28583, 10, -4 }, { -17133, 10, -4 }, { -6904, 10, -4 }, { -11865, 10, -4 }, { -17986, 10, -4 }, { -4655, 10, -4 }, { 415, 10, -4 }, { 328, 10, -3 }, { -12963, 10, -4 }, { -2129, 10, -4 }, { 4911, 10, -4 }, { 9981, 10, -4 }, { -23574, 10, -4 }, { 12229, 10, -4 }, { 14911, 10, -4 }, { -25369, 10, -4 }, { -26434, 10, -4 }, { -10275, 10, -4 }, { -913, 10, -4 }, { -17485, 10, -4 }, { 1792, 10, -4 }, { 6562, 10, -4 }, { 15647, 10, -4 } }, z { { 3475, 10, -4 }, { 95, 10, -4 }, { -1823, 10, -3 }, { -4736, 10, -4 }, { -2019, 10, -4 }, { -24081, 10, -4 }, { -255, 10, -4 }, { 664, 10, -4 }, { 467, 10, -3 }, { 15472, 10, -4 }, { 12825, 10, -4 }, { -10631, 10, -4 }, { 2358, 10, -4 }, { 19681, 10, -4 }, { 13053, 10, -4 }, { 13691, 10, -4 }, { -9767, 10, -4 }, { -13668, 10, -4 }, { 2394, 10, -4 }, { -4991, 10, -4 }, { 6427, 10, -4 }, { 20605, 10, -4 }, { 21711, 10, -4 }, { -20215, 10, -4 }, { 28111, 10, -4 }, { 1633, 10, -3 }, { 23234, 10, -4 }, { -18637, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "035FB8D000000001" }, { 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 { 415421, 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 { 20298, 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 17168148905750068867", "10498660 4 17775564226253923001", "11221954 11 18044934567806569621", "11640471 11 18339624724683448058", "12403259 118 18336536132676810329", "12403259 327 17604715430918967171", "12633257 1 17385716959402959153", "12788726 201 18125141986874675783", "128993 33 18263647427495626264", "13583140 156 17676760977673979611", "13681431 1 17268086648619855935", "14004458 79 17127014144141005527", "14251764 38 17829602865107677453", "14251764 75 18337405919115460273", "15342168 16 18339925914230129085", "15534591 1 18265057014519361170", "16752209 62 17916567878011947911", "16945 1 18116422657343558459", "17357990 137 18341887472453225250", "1813 80 17266670451699637263", "20715895 44 17686610252771035841", "21452121 199 11095877116778486550", "21475661 188 17610050171343849397", "21503847 285 18262522472613100592", "21524375 3 18341886390327337803", "21756936 100 17970922278496686724", "21864079 5 18412547625925276625", "22094290 62 18261663801413662642", "22907989 373 17487052525243341959", "23503958 8 10882493839120523532", "23557571 272 17127872888586742242", "23559900 14 17981616966307700639", "23598291 2 18336251423136259102", "2637199 183 18338814354601727524", "474 4 18268146462200157961", "49207404 50 17603881012998936217", "57100710 29 18268411581429734866", "621550 5 15721921550543069322", "633830 44 17969504986770887556", "7097593 13 17823403920990623187", "7615 1 18119501453474000938", "7832392 63 18337667615940709056", "81228 2 17199655604744626111", "88987 49 17773862272321870482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38168, 10, -2 }, { 772, 10, -2 }, { 276, 10, -2 }, { 182, 10, -2 }, { 468, 10, -2 }, { 3, 10, -2 }, { 32, 10, -2 }, { 686, 10, -2 }, { -164, 10, -2 }, { -88, 10, -2 }, { 126, 10, -2 }, { -52, 10, -2 }, { -103, 10, -2 }, { -138, 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 { 813659, 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 { 2145, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 11, 13, 16, 9, 5, 7, 6, 8, 15, 10, 12, 14, 2, 4, 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 { "27", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.17", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.36", "19 0.18", "2 -0.34", "20 1.16", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.34", "4 -0.34", "5 -0.62", "6 -0.56", "7 0.49", "8 -0.14", "9 0.17" } }, { 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 { 3, 10, 0 } }, { 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 { "4", "1 5 acceptor", "1 6 acceptor", "6 5 9 10 13 14 15 rings", "6 8 11 12 16 17 19 rings" } } }, count { heavy-atom 20, 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 2 } } }