PC-Compounds ::= { { id { id cid 54680638 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 22, 23, 24, 24, 25 }, aid2 { 16, 39, 12, 21, 8, 10, 12, 21, 22, 40, 22, 24, 23, 25, 9, 26, 27, 13, 14, 28, 11, 17, 16, 18, 15, 29, 30, 31, 32, 33, 34, 16, 21, 19, 35, 20, 36, 20, 37, 38, 23, 41, 25, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -4538, 10, -4 }, { 5101, 10, -4 }, { -18301, 10, -4 }, { 22717, 10, -4 }, { -22656, 10, -4 }, { -4276, 10, -3 }, { -57123, 10, -4 }, { 32522, 10, -4 }, { 29428, 10, -4 }, { 27207, 10, -4 }, { 17855, 10, -4 }, { 9286, 10, -4 }, { 29445, 10, -4 }, { 3945, 10, -3 }, { -552, 10, -4 }, { 3606, 10, -4 }, { 40786, 10, -4 }, { 2231, 10, -3 }, { 45031, 10, -4 }, { 35792, 10, -4 }, { -14843, 10, -4 }, { -36696, 10, -4 }, { -43751, 10, -4 }, { -56131, 10, -4 }, { -63186, 10, -4 }, { 42964, 10, -4 }, { 31567, 10, -4 }, { 19585, 10, -4 }, { 21484, 10, -4 }, { 27802, 10, -4 }, { 39012, 10, -4 }, { 36999, 10, -4 }, { 39331, 10, -4 }, { 49645, 10, -4 }, { 48692, 10, -4 }, { 15474, 10, -4 }, { 55542, 10, -4 }, { 39035, 10, -4 }, { -508, 10, -4 }, { -18146, 10, -4 }, { -39647, 10, -4 }, { -61012, 10, -4 }, { -73931, 10, -4 } }, y { { -25167, 10, -4 }, { 21162, 10, -4 }, { 6288, 10, -4 }, { 6853, 10, -4 }, { -2062, 10, -4 }, { -459, 10, -3 }, { 6264, 10, -4 }, { 1769, 10, -3 }, { 28753, 10, -4 }, { -6422, 10, -4 }, { -16881, 10, -4 }, { 9817, 10, -4 }, { 23019, 10, -4 }, { 40278, 10, -4 }, { -1505, 10, -4 }, { -14045, 10, -4 }, { -9293, 10, -4 }, { -29958, 10, -4 }, { -22303, 10, -4 }, { -32642, 10, -4 }, { 1397, 10, -4 }, { -692, 10, -4 }, { 464, 10, -3 }, { -2966, 10, -4 }, { 2365, 10, -4 }, { 14787, 10, -4 }, { 2209, 10, -3 }, { 3318, 10, -3 }, { 15639, 10, -4 }, { 30953, 10, -4 }, { 18222, 10, -4 }, { 48207, 10, -4 }, { 44654, 10, -4 }, { 36866, 10, -4 }, { -1912, 10, -4 }, { -38386, 10, -4 }, { -24327, 10, -4 }, { -42781, 10, -4 }, { -32207, 10, -4 }, { -6002, 10, -4 }, { 7977, 10, -4 }, { -6096, 10, -4 }, { 3667, 10, -4 } }, z { { 2986, 10, -4 }, { 9047, 10, -4 }, { 19174, 10, -4 }, { 4297, 10, -4 }, { -241, 10, -3 }, { -15056, 10, -4 }, { 645, 10, -3 }, { 4719, 10, -4 }, { -5427, 10, -4 }, { 1511, 10, -4 }, { 1117, 10, -4 }, { 6628, 10, -4 }, { -19603, 10, -4 }, { -4447, 10, -4 }, { 6133, 10, -4 }, { 357, 10, -3 }, { -848, 10, -4 }, { -1625, 10, -4 }, { -355, 10, -3 }, { -3938, 10, -4 }, { 8485, 10, -4 }, { -3667, 10, -4 }, { 6895, 10, -4 }, { -15501, 10, -4 }, { -4939, 10, -4 }, { 402, 10, -3 }, { 14751, 10, -4 }, { -3692, 10, -4 }, { -21003, 10, -4 }, { -26979, 10, -4 }, { -21944, 10, -4 }, { -11592, 10, -4 }, { 559, 10, -3 }, { -6543, 10, -4 }, { -909, 10, -4 }, { -2223, 10, -4 }, { -539, 10, -3 }, { -6085, 10, -4 }, { 834, 10, -3 }, { -10636, 10, -4 }, { 16282, 10, -4 }, { -24648, 10, -4 }, { -5305, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03425C3E00000001" }, { 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 { 883802, 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 { 45696, 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 { "10411042 1 18050288064337289490", "10693767 8 18059303072037429510", "10930396 42 18042942335216936746", "11578080 2 17532395207830647182", "11796584 16 14261360158681023453", "12166972 35 18342456985258982810", "12236239 1 17703506606530437659", "12293681 160 17844258538782207072", "12616971 3 18202289070139621883", "12730499 353 18337117889896284257", "13140716 1 18337963406286290354", "13540713 4 18043830868506435458", "13836976 161 18413106169268353302", "14068700 675 18130224831808418546", "14170010 4 18410853253132130754", "14790565 3 17258522443440222440", "15842332 3 17845675658645400337", "167882 2 18337112358242202804", "17492 54 18261976076212951710", "17818456 19 17557994944061214049", "17844677 252 18336831901468173021", "1813 80 18055364547813044214", "20554085 129 17844797291343479056", "20612939 158 18411980261061518301", "20645477 70 18335422374009374267", "21033648 29 17167856457538066365", "21033650 10 15768957717302043067", "21267235 1 18130511821096408227", "21304303 282 17479440692755647620", "21709351 56 18339078160494432637", "221357 26 18337382730855015181", "22149856 69 18270129019536996075", "23522609 53 17845674637440410801", "23557571 272 14333134022625837307", "23559900 14 18409730668624036522", "24771293 8 18272649009876954952", "25147074 1 17988376870531075617", "266924 1 18060148617247098137", "3004659 81 18131064901241142815", "46194498 28 18259981561360394133", "474 4 18409447028740767112", "5281201 14 18261670377098406749", "6025842 7 18411418444689410428", "6327066 14 17973722777415326940", "633830 44 18187358818899592409", "7164475 11 18271526381775907817", "7471813 234 18200592497390375304" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47696, 10, -2 }, { 1201, 10, -2 }, { 378, 10, -2 }, { 125, 10, -2 }, { 2062, 10, -2 }, { 114, 10, -2 }, { 24, 10, -2 }, { 98, 10, -2 }, { 368, 10, -2 }, { -837, 10, -2 }, { 84, 10, -2 }, { 79, 10, -2 }, { 49, 10, -2 }, { -73, 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 { 1031788, 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 { 259, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 10, 2, 9, 7, 3, 6, 4, 8, 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 { "31", "1 -0.53", "10 0.12", "11 0.03", "12 0.62", "15 0.03", "16 0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.62", "22 0.43", "23 0.16", "24 0.16", "25 0.16", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.48", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "5 -0.55", "6 -0.62", "7 -0.62", "8 0.3" } }, { 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 { 5, 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 { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 7 acceptor", "3 9 13 14 hydrophobe", "6 10 11 17 18 19 20 rings", "6 4 10 11 12 15 16 rings", "6 6 7 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 11 } } }