PC-Compounds ::= { { id { id cid 71301448 }, 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 }, element { o, o, o, n, n, n, n, n, c, c, 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 }, charge { { aid 2, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 22, 8, 8, 9, 12, 13, 10, 11, 14, 12, 16, 22, 23, 46, 21, 10, 29, 30, 31, 32, 12, 33, 34, 15, 35, 36, 37, 38, 39, 40, 41, 42, 17, 18, 19, 22, 20, 43, 21, 44, 21, 45, 24, 25, 26, 47, 27, 48, 28, 49, 28, 50, 51 }, order { double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 6958, 10, -4 }, { -55557, 10, -4 }, { -39869, 10, -4 }, { -1966, 10, -4 }, { 22447, 10, -4 }, { -6545, 10, -4 }, { 8757, 10, -4 }, { -43672, 10, -4 }, { 7346, 10, -4 }, { 21399, 10, -4 }, { 9655, 10, -4 }, { -363, 10, -4 }, { -11868, 10, -4 }, { 31719, 10, -4 }, { -10826, 10, -4 }, { -15694, 10, -4 }, { -11692, 10, -4 }, { -28963, 10, -4 }, { -20961, 10, -4 }, { -38232, 10, -4 }, { -34231, 10, -4 }, { 2106, 10, -4 }, { 21985, 10, -4 }, { 30112, 10, -4 }, { 2688, 10, -3 }, { 43136, 10, -4 }, { 39905, 10, -4 }, { 48034, 10, -4 }, { 8312, 10, -4 }, { 446, 10, -3 }, { 24288, 10, -4 }, { 28526, 10, -4 }, { 10825, 10, -4 }, { 5471, 10, -4 }, { -21951, 10, -4 }, { -10073, 10, -4 }, { 41444, 10, -4 }, { 33561, 10, -4 }, { 27936, 10, -4 }, { -1666, 10, -4 }, { -12003, 10, -4 }, { -19037, 10, -4 }, { -32207, 10, -4 }, { -17664, 10, -4 }, { -48484, 10, -4 }, { 3562, 10, -4 }, { 27051, 10, -4 }, { 20652, 10, -4 }, { 49477, 10, -4 }, { 4372, 10, -3 }, { 58175, 10, -4 } }, y { { 7796, 10, -4 }, { 16524, 10, -4 }, { 3188, 10, -3 }, { -23228, 10, -4 }, { -33409, 10, -4 }, { -18167, 10, -4 }, { 13999, 10, -4 }, { 20077, 10, -4 }, { -30231, 10, -4 }, { -28867, 10, -4 }, { -35209, 10, -4 }, { -24625, 10, -4 }, { -14513, 10, -4 }, { -25071, 10, -4 }, { -15148, 10, -4 }, { -8497, 10, -4 }, { 4684, 10, -4 }, { -12211, 10, -4 }, { 14152, 10, -4 }, { -2742, 10, -4 }, { 10439, 10, -4 }, { 8836, 10, -4 }, { 18996, 10, -4 }, { 19151, 10, -4 }, { 23768, 10, -4 }, { 24077, 10, -4 }, { 28693, 10, -4 }, { 28846, 10, -4 }, { -26721, 10, -4 }, { -40802, 10, -4 }, { -18291, 10, -4 }, { -34569, 10, -4 }, { -35251, 10, -4 }, { -4499, 10, -3 }, { -18166, 10, -4 }, { -3998, 10, -4 }, { -2454, 10, -3 }, { -29368, 10, -4 }, { -14872, 10, -4 }, { -105, 10, -2 }, { -25284, 10, -4 }, { -9281, 10, -4 }, { -22441, 10, -4 }, { 24396, 10, -4 }, { -5994, 10, -4 }, { 14298, 10, -4 }, { 15626, 10, -4 }, { 23701, 10, -4 }, { 24199, 10, -4 }, { 32407, 10, -4 }, { 32679, 10, -4 } }, z { { 21643, 10, -4 }, { -4753, 10, -4 }, { -4783, 10, -4 }, { -8438, 10, -4 }, { 2659, 10, -4 }, { 14665, 10, -4 }, { -916, 10, -4 }, { -287, 10, -3 }, { -17242, 10, -4 }, { -11309, 10, -4 }, { 959, 10, -3 }, { 5283, 10, -4 }, { -14502, 10, -4 }, { 10256, 10, -4 }, { -2962, 10, -3 }, { 10284, 10, -4 }, { 8093, 10, -4 }, { 8115, 10, -4 }, { 3732, 10, -4 }, { 3756, 10, -4 }, { 1563, 10, -4 }, { 10277, 10, -4 }, { -1757, 10, -4 }, { 9578, 10, -4 }, { -13916, 10, -4 }, { 8755, 10, -4 }, { -14739, 10, -4 }, { -3404, 10, -4 }, { -27506, 10, -4 }, { -1783, 10, -3 }, { -12125, 10, -4 }, { -17377, 10, -4 }, { 2049, 10, -3 }, { 6906, 10, -4 }, { -12719, 10, -4 }, { -12813, 10, -4 }, { 5233, 10, -4 }, { 20165, 10, -4 }, { 11572, 10, -4 }, { -33441, 10, -4 }, { -33613, 10, -4 }, { -33947, 10, -4 }, { 9866, 10, -4 }, { 2133, 10, -4 }, { 2184, 10, -4 }, { -9664, 10, -4 }, { 19323, 10, -4 }, { -22824, 10, -4 }, { 17573, 10, -4 }, { -24206, 10, -4 }, { -4045, 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 "043FF94800000001" }, { 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 { 1270931, 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 { 50831, 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 { "107951 10 18193572270413554438", "11370993 70 18338523061672734420", "11578080 2 18115326513671392231", "12173636 292 18047188836878017144", "12422481 6 18191562221756174128", "12788726 201 17688031229166155820", "133893 2 18125462833472950817", "14659021 117 17336451412997207480", "15163728 17 18115326547556727893", "15439362 3 18262799545127740784", "15463212 79 17977099381876476352", "15664445 248 17766003800551168111", "16752209 62 17981038932106869402", "167882 2 18410013195682728304", "17980427 23 17769937870292547705", "18785283 64 18261398784593511193", "20600515 1 17620752782788574315", "21860390 5 18195529181830260790", "22907989 373 17613994522840932942", "23419403 2 17751625568488064806", "23559900 14 18339920416381749472", "23728640 28 17979359990609777746", "3027735 51 17557711553523808102", "3298306 158 18341054094295029560", "3411729 13 18198931187403479419", "3493558 16 17481980138612701616", "46194498 28 18196646299341457501", "5265222 85 18122074362782085324", "81228 2 16976170082426198075", "9981440 41 18261959668651650931" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53371, 10, -2 }, { 808, 10, -2 }, { 508, 10, -2 }, { 186, 10, -2 }, { 104, 10, -2 }, { 284, 10, -2 }, { 9, 10, -1 }, { -1049, 10, -2 }, { 71, 10, -2 }, { 197, 10, -2 }, { 79, 10, -2 }, { 26, 10, -2 }, { 86, 10, -2 }, { -4, 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 { 1144813, 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 { 2926, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 6, 9, 13, 7, 2, 3, 11, 4, 8, 5, 10, 12 } } } } }, 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 { "36", "1 -0.57", "10 0.27", "11 0.33", "12 0.44", "13 0.37", "14 0.27", "16 0.18", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.52", "20 -0.15", "21 0.13", "22 0.54", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.52", "4 -0.79", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "6 -0.63", "7 -0.55", "8 0.91", "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 { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 5 cation", "1 7 donor", "3 4 6 12 cation", "6 16 17 18 19 20 21 rings", "6 23 24 25 26 27 28 rings", "6 4 5 9 10 11 12 rings" } } }, count { heavy-atom 28, 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 9 } } }