PC-Compounds ::= { { id { id cid 73604007 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { o, o, o, o, o, o, o, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 12, 57, 13, 58, 19, 20, 25, 28, 27, 29, 28, 10, 12, 13, 19, 10, 11, 17, 23, 20, 31, 15, 16, 32, 14, 33, 15, 34, 18, 21, 35, 36, 37, 22, 25, 26, 24, 38, 39, 19, 27, 40, 21, 41, 42, 24, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 30, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 10, top 13, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 10, top 11, bottom 17, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 20, bottom 9, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 16, bottom 15, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 8, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 18, bottom 21, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 11, top 25, bottom 22, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 14, top 27, bottom 19, below 40, parity counterclockwise, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 32088, 10, -4 }, { 6939, 10, -4 }, { 6941, 10, -4 }, { 21785, 10, -4 }, { -34262, 10, -4 }, { 26979, 10, -4 }, { -50368, 10, -4 }, { 13706, 10, -4 }, { -3353, 10, -4 }, { 10371, 10, -4 }, { -13996, 10, -4 }, { 2829, 10, -3 }, { 3904, 10, -4 }, { 35796, 10, -4 }, { -10884, 10, -4 }, { -29123, 10, -4 }, { -7337, 10, -4 }, { 3067, 10, -3 }, { 15799, 10, -4 }, { 22796, 10, -4 }, { 36831, 10, -4 }, { -31418, 10, -4 }, { -2188, 10, -4 }, { -21852, 10, -4 }, { -38163, 10, -4 }, { -34042, 10, -4 }, { 32723, 10, -4 }, { -41206, 10, -4 }, { 2857, 10, -3 }, { -35998, 10, -4 }, { 9262, 10, -4 }, { -12522, 10, -4 }, { 29994, 10, -4 }, { 5373, 10, -4 }, { 46391, 10, -4 }, { -14659, 10, -4 }, { -16446, 10, -4 }, { -975, 10, -4 }, { -5626, 10, -4 }, { 35072, 10, -4 }, { 43703, 10, -4 }, { 40301, 10, -4 }, { -3017, 10, -3 }, { -41735, 10, -4 }, { -7514, 10, -4 }, { 8185, 10, -4 }, { -6252, 10, -4 }, { -23788, 10, -4 }, { -23683, 10, -4 }, { -37271, 10, -4 }, { -48681, 10, -4 }, { -33274, 10, -4 }, { -28645, 10, -4 }, { -44623, 10, -4 }, { 43445, 10, -4 }, { 27929, 10, -4 }, { 41596, 10, -4 }, { 1212, 10, -4 }, { 23987, 10, -4 }, { 39185, 10, -4 }, { 23552, 10, -4 }, { -25436, 10, -4 }, { -41564, 10, -4 }, { -37359, 10, -4 } }, y { { -2093, 10, -4 }, { -18926, 10, -4 }, { 2126, 10, -3 }, { -25409, 10, -4 }, { 12768, 10, -4 }, { 23674, 10, -4 }, { 2439, 10, -3 }, { -2475, 10, -4 }, { -15882, 10, -4 }, { -8166, 10, -4 }, { -7135, 10, -4 }, { -6126, 10, -4 }, { -5938, 10, -4 }, { 1961, 10, -4 }, { -5322, 10, -4 }, { -10554, 10, -4 }, { -16753, 10, -4 }, { 16171, 10, -4 }, { 12884, 10, -4 }, { -15484, 10, -4 }, { -9189, 10, -4 }, { -11157, 10, -4 }, { -30168, 10, -4 }, { -20638, 10, -4 }, { 719, 10, -4 }, { -23739, 10, -4 }, { 27466, 10, -4 }, { 24023, 10, -4 }, { 33825, 10, -4 }, { 36013, 10, -4 }, { 63, 10, -3 }, { 2901, 10, -4 }, { -16961, 10, -4 }, { 911, 10, -4 }, { 2848, 10, -4 }, { 4566, 10, -4 }, { -12557, 10, -4 }, { -23911, 10, -4 }, { -7029, 10, -4 }, { 1928, 10, -3 }, { -1715, 10, -3 }, { -4845, 10, -4 }, { -1237, 10, -4 }, { -14196, 10, -4 }, { -3131, 10, -3 }, { -3305, 10, -3 }, { -37739, 10, -4 }, { -2028, 10, -3 }, { -30988, 10, -4 }, { 1552, 10, -4 }, { -1326, 10, -4 }, { -23619, 10, -4 }, { -32492, 10, -4 }, { -25431, 10, -4 }, { 29308, 10, -4 }, { 36641, 10, -4 }, { -3903, 10, -4 }, { -20472, 10, -4 }, { 30351, 10, -4 }, { 35747, 10, -4 }, { 43026, 10, -4 }, { 37496, 10, -4 }, { 4489, 10, -3 }, { 34646, 10, -4 } }, z { { 26127, 10, -4 }, { 26024, 10, -4 }, { 975, 10, -3 }, { -18451, 10, -4 }, { -1574, 10, -4 }, { -16357, 10, -4 }, { 10228, 10, -4 }, { 968, 10, -3 }, { -568, 10, -3 }, { -4714, 10, -4 }, { 1871, 10, -4 }, { 12986, 10, -4 }, { 20883, 10, -4 }, { 1906, 10, -4 }, { 16928, 10, -4 }, { -971, 10, -4 }, { -20758, 10, -4 }, { 6115, 10, -4 }, { 873, 10, -3 }, { -1125, 10, -3 }, { -8825, 10, -4 }, { -16249, 10, -4 }, { 16, 10, -3 }, { -23312, 10, -4 }, { 4595, 10, -4 }, { 537, 10, -3 }, { -3948, 10, -4 }, { 2125, 10, -4 }, { -26187, 10, -4 }, { -5203, 10, -4 }, { -11262, 10, -4 }, { -2434, 10, -4 }, { 12719, 10, -4 }, { 29337, 10, -4 }, { 4828, 10, -4 }, { 19855, 10, -4 }, { 22955, 10, -4 }, { -2607, 10, -3 }, { -25569, 10, -4 }, { 15676, 10, -4 }, { -574, 10, -3 }, { -18249, 10, -4 }, { -20774, 10, -4 }, { -18437, 10, -4 }, { 963, 10, -3 }, { 2114, 10, -4 }, { -6625, 10, -4 }, { -34102, 10, -4 }, { -20259, 10, -4 }, { 15488, 10, -4 }, { 2205, 10, -4 }, { 16279, 10, -4 }, { 1724, 10, -4 }, { 3015, 10, -4 }, { -5266, 10, -4 }, { -344, 10, -4 }, { 27065, 10, -4 }, { 33729, 10, -4 }, { -35485, 10, -4 }, { -28026, 10, -4 }, { -23041, 10, -4 }, { -2818, 10, -4 }, { -207, 10, -3 }, { -1596, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04631BA700000001" }, { 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 { 1497618, 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 { 55855, 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 { "11578080 2 17274237544277205344", "12156800 1 12673303358137634677", "12173636 292 18266455601757557847", "12422481 6 18054762037290282642", "12788726 201 18196359532806866507", "13583140 156 18192729864392683059", "14251751 93 18271799134148046731", "14713325 29 17761220203705636086", "14787075 74 17246672964010556939", "15163728 17 18264791993288055196", "15210252 30 17257111272059299997", "15238133 3 17971191426289263720", "1601671 61 18265615368863004944", "16945 1 17170922943601739746", "17093844 170 17912919483444868584", "17921350 177 17901372412346120765", "17980427 23 18263063548894851488", "18769570 83 18117282454504519892", "20775530 9 10231761089035067941", "21864079 5 18334010605606521865", "22149856 69 17917435260602515385", "22907989 373 17689998259626480598", "23559900 14 18058733494564256702", "340366 18 18199474276726614191", "474 4 17533489295204846260", "57527585 21 18193842771991293861", "5895379 119 18342446007164786624", "6086070 43 17751054978109512295", "6287921 2 18335713761997425109", "633830 44 18260266364773208955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5763, 10, -1 }, { 773, 10, -2 }, { 395, 10, -2 }, { 236, 10, -2 }, { 382, 10, -2 }, { 304, 10, -2 }, { 18, 10, -2 }, { 517, 10, -2 }, { 4, 10, -1 }, { 149, 10, -2 }, { 17, 10, -1 }, { -117, 10, -2 }, { -45, 10, -2 }, { -151, 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 { 1221458, 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 { 317, 10, 0 } } } } }, 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, 12, 19, 14, 17, 4, 5, 6, 15, 13, 16, 10, 18, 2, 11, 8, 20, 9, 3, 7 } } } } }, 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 { "22", "1 -0.68", "10 0.06", "12 0.28", "13 0.28", "18 0.06", "19 0.45", "2 -0.68", "20 0.45", "21 0.06", "25 0.28", "27 0.28", "28 0.66", "29 0.28", "3 -0.57", "30 0.06", "4 -0.57", "5 -0.43", "57 0.4", "58 0.4", "6 -0.56", "7 -0.57", "8 0.06" } }, { 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 { 68, 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 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "6 8 9 10 11 13 15 rings", "6 9 11 16 17 22 24 rings", "8 8 10 12 14 18 19 20 21 rings" } } }, count { heavy-atom 30, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }