PC-Compounds ::= { { id { id cid 54694096 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 16, 49, 18, 22, 24, 9, 15, 18, 7, 22, 50, 23, 24, 23, 26, 10, 11, 12, 32, 33, 13, 16, 14, 34, 35, 14, 36, 37, 38, 39, 17, 40, 41, 19, 20, 21, 42, 19, 22, 43, 44, 45, 46, 47, 48, 27, 25, 26, 28, 29, 51, 52, 53, 30, 54, 31, 55, 31, 56, 57 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -14171, 10, -4 }, { -10321, 10, -4 }, { 6755, 10, -4 }, { 25114, 10, -4 }, { -31397, 10, -4 }, { 1042, 10, -3 }, { 24035, 10, -4 }, { 43363, 10, -4 }, { -39341, 10, -4 }, { -54147, 10, -4 }, { -33913, 10, -4 }, { -61493, 10, -4 }, { -42348, 10, -4 }, { -57379, 10, -4 }, { -37486, 10, -4 }, { -19545, 10, -4 }, { -35493, 10, -4 }, { -17645, 10, -4 }, { -11703, 10, -4 }, { -41408, 10, -4 }, { -41823, 10, -4 }, { 2717, 10, -4 }, { 30497, 10, -4 }, { 30523, 10, -4 }, { 45227, 10, -4 }, { 51004, 10, -4 }, { 2211, 10, -3 }, { 5314, 10, -3 }, { 64899, 10, -4 }, { 66967, 10, -4 }, { 72841, 10, -4 }, { -58985, 10, -4 }, { -55641, 10, -4 }, { -72316, 10, -4 }, { -59217, 10, -4 }, { -40321, 10, -4 }, { -3955, 10, -3 }, { -62829, 10, -4 }, { -60021, 10, -4 }, { -48081, 10, -4 }, { -32397, 10, -4 }, { -24913, 10, -4 }, { -52198, 10, -4 }, { -36737, 10, -4 }, { -39744, 10, -4 }, { -525, 10, -2 }, { -40846, 10, -4 }, { -36985, 10, -4 }, { -20229, 10, -4 }, { 6674, 10, -4 }, { 1552, 10, -3 }, { 28527, 10, -4 }, { 16038, 10, -4 }, { 48743, 10, -4 }, { 69642, 10, -4 }, { 73174, 10, -4 }, { 83618, 10, -4 } }, y { { 27675, 10, -4 }, { -17914, 10, -4 }, { 9108, 10, -4 }, { -18753, 10, -4 }, { -8002, 10, -4 }, { 3013, 10, -4 }, { 3668, 10, -4 }, { 17013, 10, -4 }, { 341, 10, -3 }, { 2389, 10, -4 }, { 14902, 10, -4 }, { 15777, 10, -4 }, { 27119, 10, -4 }, { 24456, 10, -4 }, { -20427, 10, -4 }, { 15541, 10, -4 }, { -32042, 10, -4 }, { -8098, 10, -4 }, { 4767, 10, -4 }, { -45076, 10, -4 }, { -28655, 10, -4 }, { 5898, 10, -4 }, { 15599, 10, -4 }, { -8023, 10, -4 }, { -6616, 10, -4 }, { 5834, 10, -4 }, { 27453, 10, -4 }, { -17516, 10, -4 }, { 7174, 10, -4 }, { -15997, 10, -4 }, { -3679, 10, -4 }, { -4088, 10, -4 }, { -1965, 10, -4 }, { 14066, 10, -4 }, { 20969, 10, -4 }, { 34746, 10, -4 }, { 31364, 10, -4 }, { 3396, 10, -3 }, { 19458, 10, -4 }, { -19672, 10, -4 }, { -22914, 10, -4 }, { -34108, 10, -4 }, { -4416, 10, -3 }, { -47767, 10, -4 }, { -53332, 10, -4 }, { -26443, 10, -4 }, { -37083, 10, -4 }, { -20047, 10, -4 }, { 34891, 10, -4 }, { 414, 10, -4 }, { 24812, 10, -4 }, { 35744, 10, -4 }, { 30754, 10, -4 }, { -2719, 10, -3 }, { 16713, 10, -4 }, { -2442, 10, -3 }, { -2517, 10, -4 } }, z { { -8339, 10, -4 }, { 3216, 10, -4 }, { -16686, 10, -4 }, { -1917, 10, -4 }, { 4625, 10, -4 }, { 5483, 10, -4 }, { 4381, 10, -4 }, { 6234, 10, -4 }, { 279, 10, -3 }, { 6, 10, -1 }, { -1851, 10, -4 }, { 6443, 10, -4 }, { -489, 10, -3 }, { -5294, 10, -4 }, { 9403, 10, -4 }, { -4385, 10, -4 }, { -397, 10, -4 }, { 1905, 10, -4 }, { -2803, 10, -4 }, { 5018, 10, -4 }, { -13898, 10, -4 }, { -5552, 10, -4 }, { 7067, 10, -4 }, { 538, 10, -4 }, { -468, 10, -4 }, { 2419, 10, -4 }, { 11137, 10, -4 }, { -4229, 10, -4 }, { 1464, 10, -4 }, { -5128, 10, -4 }, { -2289, 10, -4 }, { -1412, 10, -4 }, { 15945, 10, -4 }, { 6292, 10, -4 }, { 15842, 10, -4 }, { 2741, 10, -4 }, { -14613, 10, -4 }, { -5085, 10, -4 }, { -147, 10, -2 }, { 11819, 10, -4 }, { 18814, 10, -4 }, { -2171, 10, -4 }, { 6665, 10, -4 }, { 14549, 10, -4 }, { -1983, 10, -4 }, { -12853, 10, -4 }, { -20831, 10, -4 }, { -18617, 10, -4 }, { -6048, 10, -4 }, { 14553, 10, -4 }, { 19455, 10, -4 }, { 1426, 10, -3 }, { 2662, 10, -4 }, { -648, 10, -3 }, { 3645, 10, -4 }, { -8045, 10, -4 }, { -2996, 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 "034290D000000001" }, { 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 { 812446, 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 { 50796, 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 { "10050765 1 18337953518638909432", "10319926 262 18340758316976867168", "10411042 1 18048319140039507147", "10673678 19 18263094370034043228", "10835480 77 18343014515454832864", "10940486 97 18187655729397908717", "11045977 3 18413668002430271521", "11524674 6 17703786994622148495", "11552529 35 18059009605200433963", "11796584 16 18411702058982054890", "12236239 1 17095530564908409956", "12522641 33 18129938967849788111", "12616971 3 16877951546245802516", "12643181 29 18410570652816245650", "12788726 201 17701535104429520816", "13402501 40 18411419466923411596", "13583140 156 18131347557280897901", "13782708 43 18200594817073933874", "14341114 176 18411703166751515792", "14933364 13 18409451354232081696", "15042514 8 18335988675034337739", "15131766 46 15071193452518515439", "15183329 4 18341331076799375928", "15230672 131 18191022309950098130", "15348495 7 18343298201906781504", "15361156 5 18187657941459130732", "15537594 2 17530682082783376762", "15849732 13 17894635812372318237", "15927050 60 18337386042275553819", "17492 89 18121220046125279275", "19301679 30 18120383305002968587", "21033648 29 18200861955528458128", "21133410 171 17402271348032089074", "21236236 1 18412261761676514767", "21792961 116 18199754657573243564", "22122407 14 16559037103414092161", "23516275 137 17972055647125461098", "23559900 14 18413101771148242616", "23569943 247 14547915875818692348", "249057 3 18410012113688963101", "3004659 81 18262802866144295154", "335352 9 18410856538576728365", "335507 130 18188781664213388148", "3383291 50 17895204341799760419", "350125 39 18337111176820572576", "3545911 37 18410011005313113576", "397830 11 18200586029681239904", "4015057 19 18058997472081814265", "4073 2 18334297595695884706", "4403749 210 18130494340880044534", "44062 13 18412544322936891139", "5104073 3 18341606057864273466", "5265222 85 18335713766561417438", "57527293 21 17843696701546483567", "59755656 215 18338235951566880860", "59755656 520 18338229372062222405", "6086070 43 16630231597745452537", "6669772 16 18197501723677949631", "6698420 124 18201722800314365425", "9995097 60 18342738511833290728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59456, 10, -2 }, { 1744, 10, -2 }, { 392, 10, -2 }, { 97, 10, -2 }, { 1785, 10, -2 }, { 291, 10, -2 }, { 13, 10, -2 }, { 137, 10, -2 }, { -2, 10, -2 }, { -652, 10, -2 }, { 0, 10, 0 }, { -39, 10, -2 }, { -4, 10, -2 }, { 134, 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 { 1289511, 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 { 3218, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 71, 66, 50, 16, 60, 68, 63, 41, 3, 70, 38, 56, 59, 18, 36, 73, 67, 72, 54, 51, 29, 26, 61, 69, 17, 40, 30, 48, 23, 62, 35, 25, 55, 43, 65, 7, 57, 49, 31, 33, 64, 6, 24, 44, 53, 20, 19, 32, 21, 11, 37, 58, 52, 2, 47, 27, 14, 39, 34, 9, 28, 13, 45, 12, 42, 8, 5, 10, 46, 15, 4, 22 } } } } }, 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 { "32", "1 -0.53", "10 0.14", "11 -0.14", "13 0.14", "15 0.3", "16 0.08", "18 0.62", "19 0.03", "2 -0.57", "22 0.62", "23 0.45", "24 0.54", "25 0.09", "26 0.18", "27 0.06", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.57", "49 0.45", "5 -0.47", "50 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.43", "7 -0.12", "8 -0.63", "9 -0.03" } }, { 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 { 58, 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 { "10", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 17 20 21 hydrophobe", "6 25 26 28 29 30 31 rings", "6 5 9 11 16 18 19 rings", "6 7 8 23 24 25 26 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 31, 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 95 } } }