frag = Fragment("indazole", [
("C", (3.39841, 6.05036, 4.88453)),
("H", (2.6022, 6.79147, 4.88448)),
("C", (3.07767, 4.69193, 4.88451)),
("H", (2.0323, 4.38983, 4.88457)),
("C", (4.07567, 3.71119, 4.88446)),
("H", (3.8239, 2.65597, 4.88449)),
("C", (5.40163, 4.15542, 4.88429)),
("N", (6.59208, 3.4768, 4.88408)),
("H", (6.7303, 2.47304, 4.88382)),
("N", (7.67915, 4.26986, 4.8841)),
("C", (7.16152, 5.50153, 4.88439)),
("H", (7.83086, 6.35165, 4.88448)),
("C", (5.749, 5.50153, 4.88439)),
("C", (4.73369, 6.47329, 4.88455)),
("H", (4.97536, 7.53168, 4.8847)),
], [
((0, 1), None),
((0, 2), (4.40601, 5.09729, 4.88445)),
((2, 3), None),
((2, 4), None),
((4, 5), None),
((4, 6), (4.40601, 5.09729, 4.88445)),
((6, 7), None),
((7, 8), None),
((9, 7), None),
((10, 9), (6.51668, 4.58103, 4.88425)),
((10, 11), None),
((12, 10), None),
((12, 13), (4.40601, 5.09729, 4.88445)),
((13, 14), None),
((0, 13), None),
((6, 12), None),
])
frag = Fragment("acridine", [
("C", (-1.51915, -7.47278, -2.02852)),
("H", (-0.562178, -6.95739, -2.02855)),
("C", (-2.70753, -6.74588, -2.02857)),
("H", (-2.66398, -5.65931, -2.02863)),
("C", (-3.94715, -7.41107, -2.02784)),
("C", (-5.15956, -6.71305, -2.0263)),
("H", (-5.15956, -5.62596, -2.0263)),
("C", (-6.37211, -7.41094, -2.02368)),
("C", (-6.31943, -8.81786, -2.02426)),
("N", (-5.15973, -9.49834, -2.02681)),
("C", (-3.99985, -8.818, -2.02783)),
("C", (-2.80028, -9.51736, -2.02841)),
("H", (-2.82865, -10.6045, -2.02832)),
("C", (-1.56517, -8.86196, -2.02833)),
("H", (-0.645367, -9.4409, -2.02802)),
("C", (-7.51909, -9.51718, -2.02145)),
("H", (-7.49073, -10.6044, -2.02217)),
("C", (-8.75414, -8.86176, -2.01738)),
("H", (-9.67396, -9.44065, -2.01479)),
("C", (-8.80013, -7.47256, -2.01656)),
("H", (-9.75703, -6.95708, -2.01304)),
("C", (-7.61159, -6.74572, -2.01991)),
("H", (-7.65523, -5.65914, -2.01919)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (-2.75652, -8.13784, -2.02825)),
((4, 5), None),
((5, 6), None),
((5, 7), (-5.15964, -8.11155, -2.02612)),
((7, 8), None),
((8, 9), (-5.15964, -8.11155, -2.02612)),
((10, 9), None),
((10, 4), None),
((11, 10), (-2.75652, -8.13784, -2.02825)),
((11, 12), None),
((13, 11), None),
((13, 14), None),
((0, 13), (-2.75652, -8.13784, -2.02825)),
((15, 8), None),
((15, 16), None),
((17, 15), (-7.56275, -8.13767, -2.02054)),
((17, 18), None),
((19, 17), None),
((19, 20), None),
((21, 19), (-7.56275, -8.13767, -2.02054)),
((21, 22), None),
((7, 21), None),
])
frag = Fragment("benzoxazole", [
("C", (-2.11424, 5.85833, 3.02079)),
("H", (-2.84865, 6.66167, 3.02106)),
("C", (-2.54741, 4.5255, 3.02095)),
("H", (-3.61474, 4.31121, 3.0214)),
("C", (-1.63609, 3.46194, 3.02077)),
("H", (-1.95113, 2.42622, 3.02084)),
("C", (-0.293874, 3.82031, 3.02059)),
("O", (0.787932, 2.98741, 3.02072)),
("C", (1.84908, 3.84363, 3.02075)),
("H", (2.83056, 3.39082, 3.02107)),
("N", (1.54906, 5.12467, 3.0205)),
("C", (0.176437, 5.12467, 3.0205)),
("C", (-0.74731, 6.17768, 3.02048)),
("H", (-0.407938, 7.20742, 3.02036)),
], [
((0, 1), None),
((0, 2), (-1.19375, 4.82807, 3.02068)),
((2, 3), None),
((2, 4), None),
((4, 5), None),
((4, 6), (-1.19375, 4.82807, 3.02068)),
((6, 7), None),
((8, 7), None),
((8, 9), None),
((10, 8), (0.813727, 4.18014, 3.02061)),
((11, 10), None),
((11, 12), (-1.19375, 4.82807, 3.02068)),
((12, 13), None),
((0, 12), None),
((6, 11), None),
])
frag = Fragment("benz[d]isoxazole", [
("C", (-1.31483, -4.0696, -2.72952)),
("H", (-2.13217, -3.35057, -2.72924)),
("C", (0.00965977, -3.60631, -2.72996)),
("H", (0.221905, -2.54143, -2.73007)),
("C", (1.04447, -4.55527, -2.73015)),
("C", (2.45387, -4.55527, -2.73015)),
("H", (3.13006, -3.71272, -2.73008)),
("N", (2.96518, -5.79038, -2.7303)),
("O", (1.86515, -6.64008, -2.7303)),
("C", (0.721891, -5.90107, -2.73011)),
("C", (-0.579955, -6.39475, -2.72989)),
("H", (-0.783554, -7.45847, -2.72999)),
("C", (-1.60246, -5.43901, -2.72945)),
("H", (-2.64003, -5.76841, -2.72908)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (-0.28687, -4.99434, -2.72985)),
((4, 5), None),
((5, 6), None),
((5, 7), (1.81011, -5.48841, -2.7302)),
((7, 8), None),
((9, 8), None),
((10, 9), (-0.28687, -4.99434, -2.72985)),
((10, 11), None),
((12, 10), None),
((12, 13), None),
((0, 12), (-0.28687, -4.99434, -2.72985)),
((9, 4), None),
])
frag = Fragment("naphthalene", [
("C", (-4.45139, -5.99194, -0.988474)),
("H", (-3.51073, -6.53626, -0.988499)),
("C", (-5.6604, -6.68977, -0.988506)),
("H", (-5.64007, -7.77717, -0.988574)),
("C", (-6.88558, -6.00312, -0.98838)),
("C", (-8.11074, -6.68977, -0.988406)),
("H", (-8.13105, -7.77714, -0.988422)),
("C", (-9.31972, -5.99195, -0.98837)),
("H", (-10.2604, -6.53639, -0.988246)),
("C", (-9.3198, -4.60004, -0.988411)),
("H", (-10.2605, -4.05575, -0.988471)),
("C", (-8.11077, -3.90237, -0.988457)),
("H", (-8.13108, -2.81497, -0.988633)),
("C", (-6.88558, -4.58892, -0.98838)),
("C", (-5.6604, -3.90233, -0.988227)),
("H", (-5.64009, -2.81487, -0.988008)),
("C", (-4.45135, -4.60004, -0.98822)),
("H", (-3.51072, -4.05571, -0.988144)),
], [
((0,1), None),
((0,2), None),
((2,3), None),
((4,2), (-5.66578, -5.29602, -0.988364)),
((5,4), None),
((5,6), None),
((7,5), (-8.10537, -5.29603, -0.9884)),
((7,8), None),
((9,7), None),
((9,10), None),
((11,9), (-8.10537, -5.29603, -0.9884)),
((11,12), None),
((13,11), None),
((13,4), None),
((14,13), (-5.66578, -5.29602, -0.988364)),
((14,15), None),
((16,14), None),
((16,17), None),
((0,16), (-5.66578, -5.29602, -0.988364)),
])
from BuildStructure.Fragment import Fragment, RING6
frag = Fragment("pyrazine", [
("C", (-3.6124, -2.31227, -0.445638)),
("H", (-4.51645, -2.8791, -0.635815)),
("N", (-2.49504, -3.0375, -0.210165)),
("C", (-1.37768, -2.31224, 0.0249993)),
("H", (-0.473653, -2.87904, 0.215301)),
("C", (-1.37768, -0.92705, 0.0249993)),
("H", (-0.473737, -0.360249, 0.215609)),
("N", (-2.49499, -0.201783, -0.210552)),
("C", (-3.61242, -0.927043, -0.44601)),
("H", (-4.51625, -0.36028, -0.636726)),
], [
((0, 1), None),
((0, 2), None),
((3, 2), (-2.49503, -1.61965, -0.210394)),
((3, 4), None),
((5, 3), None),
((5, 6), None),
((7, 5), (-2.49503, -1.61965, -0.210394)),
((8, 7), None),
((8, 9), None),
((0, 8), (-2.49503, -1.61965, -0.210394)),
])
fragInfo = [RING6, frag]
frag = Fragment("benzimidazole", [
("C", (0.219904, -4.2465, -2.60912)),
("H", (-0.853045, -4.4291, -2.60849)),
("C", (1.10097, -5.33483, -2.60964)),
("H", (0.734584, -6.35532, -2.60945)),
("C", (2.46502, -5.03517, -2.61022)),
("N", (3.58736, -5.82356, -2.61123)),
("H", (3.60435, -6.83253, -2.61225)),
("C", (4.67992, -5.00271, -2.61044)),
("H", (5.69244, -5.38372, -2.61024)),
("N", (4.33603, -3.73554, -2.61001)),
("C", (2.96201, -3.73554, -2.61001)),
("C", (2.06409, -2.65884, -2.60974)),
("H", (2.43713, -1.641, -2.60976)),
("C", (0.689823, -2.93036, -2.6094)),
("H", (-0.0170733, -2.10406, -2.60931)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (1.58364, -3.99021, -2.60969)),
((4, 5), None),
((5, 6), None),
((5, 7), None),
((7, 8), None),
((7, 9), (3.60607, -4.6665, -2.61038)),
((10, 9), None),
((10, 4), None),
((11, 10), (1.58364, -3.99021, -2.60969)),
((11, 12), None),
((13, 11), None),
((13, 14), None),
((0, 13), (1.58364, -3.99021, -2.60969)),
])
frag = Fragment("indole", [
("C", (-2.21391, -3.62059, -2.84629)),
("H", (-2.97344, -2.84275, -2.84599)),
("C", (-0.86065, -3.26308, -2.84681)),
("H", (-0.571114, -2.21668, -2.84716)),
("C", (0.119113, -4.27446, -2.84681)),
("C", (1.54142, -4.27446, -2.84681)),
("H", (2.18526, -3.4051, -2.84688)),
("C", (1.96163, -5.58499, -2.84616)),
("H", (2.95294, -6.01763, -2.84569)),
("N", (0.847127, -6.38166, -2.84636)),
("H", (0.852017, -7.39193, -2.84606)),
("C", (-0.29165, -5.60779, -2.84646)),
("C", (-1.64032, -5.98276, -2.84616)),
("H", (-1.94093, -7.02512, -2.8459)),
("C", (-2.59516, -4.96098, -2.84595)),
("H", (-3.65198, -5.21778, -2.84545)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (-1.2471, -4.61828, -2.84641)),
((4, 5), None),
((5, 6), None),
((5, 7), (0.835528, -5.22467, -2.84652)),
((7, 8), None),
((7, 9), None),
((9, 10), None),
((11, 9), None),
((11, 4), None),
((12, 11), (-1.2471, -4.61828, -2.84641)),
((12, 13), None),
((14, 12), None),
((14, 15), None),
((0, 14), (-1.2471, -4.61828, -2.84641)),
])
from BuildStructure.Fragment import Fragment, RING6
frag = Fragment("pyridazine", [
("C", (3.05061, 3.52106, 1.06242)),
("H", (3.11139, 4.60303, 1.062)),
("C", (4.19608, 2.74871, 1.06272)),
("H", (5.18581, 3.19019, 1.06268)),
("N", (4.1639, 1.40038, 1.063)),
("N", (2.96196, 0.76112, 1.06285)),
("C", (1.82601, 1.4882, 1.06277)),
("H", (0.906637, 0.914374, 1.06281)),
("C", (1.82601, 2.86977, 1.06277)),
("H", (0.894936, 3.42414, 1.06289)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (3.00409, 2.13154, 1.06275)),
((5, 4), None),
((6, 5), (3.00409, 2.13154, 1.06275)),
((6, 7), None),
((8, 6), None),
((8, 9), None),
((0, 8), (3.00409, 2.13154, 1.06275)),
])
fragInfo = [RING6, frag]
frag = Fragment("benzofuran", [
("C", (-2.28339, -4.08954, -2.72441)),
("H", (-3.07207, -3.33998, -2.72456)),
("C", (-0.942466, -3.6777, -2.72415)),
("H", (-0.691294, -2.62154, -2.72405)),
("C", (0.0642103, -4.65927, -2.72406)),
("C", (1.48398, -4.65927, -2.72406)),
("H", (2.14155, -3.80223, -2.72418)),
("C", (1.87257, -5.97948, -2.72389)),
("H", (2.83182, -6.47763, -2.72392)),
("O", (0.788691, -6.79878, -2.72385)),
("C", (-0.312818, -5.99748, -2.72397)),
("C", (-1.63419, -6.43756, -2.72419)),
("H", (-1.87646, -7.49293, -2.72417)),
("C", (-2.621, -5.44605, -2.72442)),
("H", (-3.66914, -5.73794, -2.72478)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (-1.28827, -5.05127, -2.7242)),
((4, 5), None),
((5, 6), None),
((5, 7), (0.779327, -5.61886, -2.72397)),
((7, 8), None),
((7, 9), None),
((10, 9), None),
((10, 4), None),
((11, 10), (-1.28827, -5.05127, -2.7242)),
((11, 12), None),
((13, 11), None),
((13, 14), None),
((0, 13), (-1.28827, -5.05127, -2.7242)),
])
from BuildStructure.Fragment import Fragment, RING6
frag = Fragment("pyridine", [
("C", (-1.58016, -2.53105, 0.611027)),
("H", (-1.58016, -1.44486, 0.611027)),
("C", (-2.78053, -3.23376, 0.611027)),
("H", (-3.73285, -2.7161, 0.611121)),
("C", (-2.7296, -4.6187, 0.610887)),
("H", (-3.6394, -5.21199, 0.610839)),
("N", (-1.58013, -5.32832, 0.610954)),
("C", (-0.430644, -4.61866, 0.610958)),
("H", (0.479144, -5.21187, 0.611169)),
("C", (-0.379808, -3.23378, 0.610851)),
("H", (0.572628, -2.71596, 0.610825)),
], [
((0,1), None),
((0,2), None),
((2,3), None),
((4,2), (-1.58015, -3.92738, 0.610951)),
((4,5), None),
((6,4), None),
((7,6), (-1.58015, -3.92738, 0.610951)),
((7,8), None),
((9,7), None),
((9,10), None),
((0,9), (-1.58015, -3.92738, 0.610951)),
])
fragInfo = [RING6, frag]
frag = Fragment("isobenzofuran", [
("C", (-5.78282, -2.50499, -1.79965)),
("H", (-6.75023, -2.00021, -1.79962)),
("C", (-5.78277, -3.94899, -1.79975)),
("H", (-6.75016, -4.45381, -1.79975)),
("C", (-4.61438, -4.74839, -1.79967)),
("H", (-4.62428, -5.82828, -1.79977)),
("C", (-3.48834, -3.93811, -1.79936)),
("C", (-2.1776, -4.33289, -1.79868)),
("H", (-1.66515, -5.28411, -1.79819)),
("O", (-1.36812, -3.22674, -1.79833)),
("C", (-2.17772, -2.12076, -1.79873)),
("H", (-1.66536, -1.16948, -1.79856)),
("C", (-3.48834, -2.51565, -1.79936)),
("C", (-4.61456, -1.7055, -1.79954)),
("H", (-4.62449, -0.625661, -1.79944)),
], [
((0,1), None),
((0,2), None),
((2,3), None),
((4,2), (-4.62853, -3.22694, -1.79956)),
((4,5), None),
((6,4), None),
((7,6), (-2.54002, -3.22683, -1.79889)),
((7,8), None),
((9,7), None),
((10,9), None),
((10,11), None),
((12,10), (-2.54002, -3.22683, -1.79889)),
((12,6), None),
((13,12), None),
((13,14), None),
((0,13), (-4.62853, -3.22694, -1.79956)),
])
from BuildStructure.Fragment import Fragment, RING6
frag = Fragment("benzene", [
("C", (-1.23202, 1.73868, 1.16406)),
("H", (-0.290924, 2.28206, 1.16406)),
("C", (-1.23202, 0.343916, 1.16406)),
("H", (-0.290887, -0.199502, 1.16379)),
("C", (-2.44, -0.35354, 1.16428)),
("H", (-2.44004, -1.44026, 1.1641)),
("C", (-3.6479, 0.343852, 1.16471)),
("H", (-4.58908, -0.199588, 1.16515)),
("C", (-3.64798, 1.73871, 1.16466)),
("H", (-4.58911, 2.28203, 1.16492)),
("C", (-2.44001, 2.43608, 1.16429)),
("H", (-2.43995, 3.52284, 1.16411)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (-2.43999, 1.04128, 1.16434)),
((4, 5), None),
((6, 4), None),
((6, 7), None),
((8, 6), (-2.43999, 1.04128, 1.16434)),
((8, 9), None),
((10, 8), None),
((10, 11), None),
((0, 10), (-2.43999, 1.04128, 1.16434)),
])
fragInfo = [RING6, frag]
from BuildStructure.Fragment import Fragment, RING5
frag = Fragment("thiazole", [
("C", (0.0591185, -2.44576, -1.98345)),
("C", (-0.538307, -3.68841, -1.98327)),
("H", (-1.59121, -3.92949, -1.98295)),
("S", (0.666478, -4.90941, -1.9838)),
("C", (1.87206, -3.68812, -1.98364)),
("H", (2.92582, -3.93405, -1.98356)),
("N", (1.44034, -2.44576, -1.98345)),
("H", (-0.469721, -1.50032, -1.98352)),
], [
((0, 1), (0.699939, -3.43549, -1.98352)),
((1, 2), None),
((1, 3), None),
((3, 4), None),
((4, 5), None),
((4, 6), (0.699939, -3.43549, -1.98352)),
((0, 6), None),
((0, 7), None),
])
fragInfo = [RING5, frag]
from BuildStructure.Fragment import Fragment, RING5
frag = Fragment("pyrrole", [
("C", (0.518842, -2.00034, -1.47426)),
("H", (1.16882, -1.13498, -1.47426)),
("C", (-0.896712, -2.00034, -1.47426)),
("H", (-1.54665, -1.13495, -1.47429)),
("C", (-1.30712, -3.3149, -1.47437)),
("H", (-2.29609, -3.75312, -1.47441)),
("N", (-0.188981, -4.10732, -1.47448)),
("H", (-0.188982, -5.11921, -1.47454)),
("C", (0.929283, -3.31485, -1.47443)),
("H", (1.91815, -3.75319, -1.47441)),
], [
((0,1), None),
((0,2), None),
((2,3), None),
((4,2), (-0.188937, -2.94755, -1.47436)),
((4,5), None),
((6,4), None),
((6,7), None),
((8,6), None),
((8,9), None),
((0,8), (-0.188937, -2.94755, -1.47436)),
])
fragInfo = [RING5, frag]
frag = Fragment("benzothiazole", [
("C", (-2.73859, 6.24275, 2.02874)),
("H", (-3.37158, 7.12715, 2.02869)),
("C", (-3.31369, 4.97583, 2.0287)),
("H", (-4.39725, 4.87616, 2.02862)),
("C", (-2.51706, 3.82639, 2.02889)),
("H", (-2.96747, 2.83855, 2.02885)),
("C", (-1.1209, 3.98435, 2.02898)),
("S", (0.110895, 2.77822, 2.02918)),
("C", (1.30129, 4.00817, 2.02894)),
("H", (2.35695, 3.77016, 2.02889)),
("N", (0.865492, 5.24672, 2.0289)),
("C", (-0.520749, 5.24672, 2.0289)),
("C", (-1.34727, 6.38897, 2.02888)),
("H", (-0.893917, 7.37528, 2.02883)),
], [
((0,1), None),
((0,2), (-1.92638, 5.11084, 2.02885)),
((2,3), None),
((2,4), None),
((4,5), None),
((4,6), (-1.92638, 5.11084, 2.02885)),
((6,7), None),
((8,7), None),
((8,9), None),
((10,8), (0.127204, 4.25284, 2.02898)),
((11,10), None),
((11,12), (-1.92638, 5.11084, 2.02885)),
((12,13), None),
((0,12), None),
((6,11), None),
])
frag = Fragment("cinnoline", [
("C", (4.83333, -3.67431, -0.377505)),
("H", (3.89461, -3.12582, -0.377494)),
("C", (4.82983, -5.06471, -0.377533)),
("H", (3.88935, -5.61016, -0.377664)),
("C", (6.04093, -5.76248, -0.377348)),
("H", (6.03389, -6.85, -0.377464)),
("C", (7.26349, -5.09877, -0.376724)),
("N", (8.41926, -5.78484, -0.375783)),
("N", (9.62485, -5.13221, -0.374415)),
("C", (9.64784, -3.78873, -0.37448)),
("H", (10.6326, -3.33678, -0.373148)),
("C", (8.49482, -3.03175, -0.375792)),
("H", (8.55863, -1.94932, -0.375912)),
("C", (7.26349, -3.69233, -0.376724)),
("C", (6.04636, -2.98722, -0.377354)),
("H", (6.03764, -1.89959, -0.377413)),
], [
((0, 1), None),
((0, 2), (6.04624, -4.37997, -0.377198)),
((2, 3), None),
((2, 4), None),
((4, 5), None),
((4, 6), (6.04624, -4.37997, -0.377198)),
((6, 7), None),
((8, 7), (8.45229, -4.42144, -0.375653)),
((9, 8), None),
((9, 10), None),
((11, 9), (8.45229, -4.42144, -0.375653)),
((11, 12), None),
((13, 11), None),
((13, 14), (6.04624, -4.37997, -0.377198)),
((14, 15), None),
((0, 14), None),
((6, 13), None),
])
frag = Fragment("quinazoline", [
("C", (-9.41957, -3.85682, -0.0235259)),
("H", (-10.3543, -3.30185, -0.0234557)),
("C", (-8.20163, -3.18241, -0.0234406)),
("H", (-8.19189, -2.09507, -0.0234369)),
("C", (-6.99506, -3.91041, -0.0232992)),
("C", (-5.73983, -3.31732, -0.0230553)),
("H", (-5.62603, -2.23691, -0.0230526)),
("N", (-4.58182, -4.00399, -0.0228608)),
("C", (-4.70967, -5.33762, -0.0228563)),
("H", (-3.79329, -5.91797, -0.0225895)),
("N", (-5.8618, -6.02718, -0.0231356)),
("C", (-6.99506, -5.31058, -0.0232992)),
("C", (-8.22511, -5.95733, -0.0234692)),
("H", (-8.24581, -7.04486, -0.0235351)),
("C", (-9.43157, -5.24773, -0.0235383)),
("H", (-10.3758, -5.78665, -0.0235681)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (-8.21133, -4.57755, -0.0234287)),
((4, 5), None),
((5, 6), None),
((5, 7), (-5.81387, -4.65118, -0.0230844)),
((7, 8), None),
((8, 9), None),
((8, 10), (-5.81387, -4.65118, -0.0230844)),
((11, 10), None),
((11, 4), None),
((12, 11), (-8.21133, -4.57755, -0.0234287)),
((12, 13), None),
((14, 12), None),
((14, 15), None),
((0, 14), (-8.21133, -4.57755, -0.0234287)),
])
from BuildStructure.Fragment import Fragment, RING5
frag = Fragment("oxazole", [
("C", (-0.675901, -2.72907, -1.83659)),
("C", (-1.14207, -4.01985, -1.83656)),
("H", (-2.11658, -4.48477, -1.8365)),
("O", (-0.0655656, -4.85511, -1.83654)),
("C", (1.00049, -4.00749, -1.8365)),
("H", (1.9811, -4.46216, -1.83651)),
("N", (0.695969, -2.72907, -1.83659)),
("H", (-1.24632, -1.81084, -1.83658)),
], [
((0, 1), (-0.0374167, -3.66812, -1.83656)),
((1, 2), None),
((1, 3), None),
((3, 4), None),
((4, 5), None),
((4, 6), (-0.0374167, -3.66812, -1.83656)),
((0, 6), None),
((0, 7), None),
])
fragInfo = [RING5, frag]
from BuildStructure.Fragment import Fragment, RING6
frag = Fragment("pyrimidine", [
("C", (-4.4778, 0.103953, 0.653981)),
("H", (-5.44335, 0.589006, 0.654005)),
("C", (-4.34575, -1.26561, 0.653912)),
("H", (-5.2171, -1.91394, 0.653852)),
("N", (-3.15771, -1.89824, 0.653942)),
("C", (-2.07652, -1.10242, 0.65401)),
("H", (-1.10768, -1.58919, 0.654117)),
("N", (-2.08346, 0.240032, 0.653954)),
("C", (-3.30022, 0.815608, 0.654011)),
("H", (-3.30022, 1.90158, 0.654011)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (-3.24024, -0.517779, 0.653968)),
((5, 4), None),
((5, 6), None),
((7, 5), (-3.24024, -0.517779, 0.653968)),
((8, 7), None),
((8, 9), None),
((0, 8), (-3.24024, -0.517779, 0.653968)),
])
fragInfo = [RING6, frag]
frag = Fragment("quinoxaline", [
("C", (-9.53414, -4.97957, -0.721169)),
("H", (-10.472, -5.52929, -0.721113)),
("C", (-8.32009, -5.66848, -0.721099)),
("H", (-8.31799, -6.75574, -0.72095)),
("C", (-7.10457, -4.99435, -0.721239)),
("N", (-5.95341, -5.69642, -0.721362)),
("C", (-4.81195, -4.97499, -0.721294)),
("H", (-3.88932, -5.54375, -0.721484)),
("C", (-4.81185, -3.59542, -0.720939)),
("H", (-3.88938, -3.02666, -0.72067)),
("N", (-5.95337, -2.87399, -0.72098)),
("C", (-7.10457, -3.57604, -0.721239)),
("C", (-8.32002, -2.90193, -0.721318)),
("H", (-8.31789, -1.8146, -0.72133)),
("C", (-9.53419, -3.59072, -0.721285)),
("H", (-10.472, -3.041, -0.721361)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (-8.3196, -4.28518, -0.721225)),
((4, 5), None),
((5, 6), (-5.95662, -4.2852, -0.721175)),
((6, 7), None),
((6, 8), None),
((8, 9), None),
((8, 10), (-5.95662, -4.2852, -0.721175)),
((11, 10), None),
((11, 4), None),
((12, 11), (-8.3196, -4.28518, -0.721225)),
((12, 13), None),
((14, 12), None),
((14, 15), None),
((0, 14), (-8.3196, -4.28518, -0.721225)),
])
from BuildStructure.Fragment import Fragment, RING65
frag = Fragment("purine", [
("C", (-4.4571, -4.57178, 2.10583)),
("H", (-4.92092, -5.54919, 2.10578)),
("N", (-5.2663, -3.49261, 2.10575)),
("C", (-4.69416, -2.26739, 2.10584)),
("H", (-5.37852, -1.42425, 2.10646)),
("N", (-3.3888, -1.96405, 2.10532)),
("C", (-2.60417, -3.05646, 2.10557)),
("N", (-1.23509, -3.05646, 2.10557)),
("C", (-0.894016, -4.32599, 2.1069)),
("H", (0.118568, -4.70836, 2.10767)),
("N", (-1.98968, -5.14671, 2.10759)),
("H", (-1.97234, -6.15686, 2.10952)),
("C", (-3.09908, -4.34928, 2.10621)),
], [
((0, 1), None),
((0, 2), None),
((3, 2), (-3.91827, -3.28359, 2.10575)),
((3, 4), None),
((5, 3), None),
((6, 5), (-3.91827, -3.28359, 2.10575)),
((6, 7), None),
((7, 8), (-1.96441, -3.98698, 2.10637)),
((8, 9), None),
((8, 10), None),
((10, 11), None),
((12, 10), None),
((12, 6), None),
((0, 12), (-3.91827, -3.28359, 2.10575)),
])
from BuildStructure.Fragment import Fragment, RING5
frag = Fragment("isoxazole", [
("C", (-0.0778282, 3.97615, 1.86907)),
("H", (-0.752017, 4.81845, 1.86926)),
("C", (-0.405331, 2.64555, 1.86916)),
("H", (-1.3316, 2.09064, 1.86938)),
("O", (0.726976, 1.8978, 1.86879)),
("N", (1.82984, 2.73872, 1.86868)),
("C", (1.328, 3.97615, 1.86907)),
("H", (2.00926, 4.81536, 1.86927)),
], [
((0,1), None),
((0,2), (0.680332, 3.04687, 1.86895)),
((2,3), None),
((2,4), None),
((4,5), None),
((5,6), (0.680332, 3.04687, 1.86895)),
((6,7), None),
((0,6), None),
])
fragInfo = [RING5, frag]
frag = Fragment("isoquinoline", [
("C", (-9.03494, -5.14915, -0.220867)),
("H", (-9.97763, -4.60751, -0.220922)),
("C", (-7.82817, -4.44621, -0.220939)),
("H", (-7.85249, -3.35869, -0.221132)),
("C", (-6.60134, -5.13055, -0.220693)),
("C", (-5.37576, -4.45393, -0.220488)),
("H", (-5.32754, -3.37045, -0.220269)),
("C", (-4.20427, -5.19495, -0.220276)),
("H", (-3.23463, -4.70487, -0.220029)),
("N", (-4.16547, -6.5431, -0.220324)),
("C", (-5.35976, -7.18047, -0.220518)),
("H", (-5.28831, -8.26512, -0.220475)),
("C", (-6.60134, -6.53944, -0.220693)),
("C", (-7.82234, -7.237, -0.220842)),
("H", (-7.83553, -8.32452, -0.220874)),
("C", (-9.03226, -6.54203, -0.220822)),
("H", (-9.97257, -7.08762, -0.220817)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (-7.82006, -5.84073, -0.220809)),
((5, 4), None),
((5, 6), None),
((7, 5), (-5.38466, -5.84041, -0.220498)),
((7, 8), None),
((9, 7), None),
((10, 9), (-5.38466, -5.84041, -0.220498)),
((10, 11), None),
((12, 10), None),
((12, 4), None),
((13, 12), (-7.82006, -5.84073, -0.220809)),
((13, 14), None),
((15, 13), None),
((15, 16), None),
((0, 15), (-7.82006, -5.84073, -0.220809)),
])
frag = Fragment("benzothiophene", [
("C", (-2.64493, -4.24778, -1.89346)),
("H", (-3.34142, -3.41275, -1.89339)),
("C", (-1.26852, -4.00182, -1.8936)),
("H", (-0.905162, -2.97717, -1.89372)),
("C", (-0.348019, -5.07741, -1.89349)),
("C", (1.08742, -5.07741, -1.89349)),
("H", (1.69416, -4.1804, -1.89401)),
("C", (1.62239, -6.34415, -1.89256)),
("H", (2.66745, -6.62151, -1.89199)),
("S", (0.41447, -7.54744, -1.89239)),
("C", (-0.854112, -6.38036, -1.89318)),
("C", (-2.24, -6.63232, -1.89332)),
("H", (-2.61664, -7.65111, -1.8933)),
("C", (-3.12378, -5.55067, -1.8935)),
("H", (-4.19576, -5.73385, -1.89347)),
], [
((0,1), None),
((0,2), None),
((2,3), None),
((4,2), (-1.74656, -5.31506, -1.89342)),
((4,5), None),
((5,6), None),
((5,7), (0.384431, -6.08535, -1.89302)),
((7,8), None),
((7,9), None),
((10,9), None),
((10,4), None),
((11,10), (-1.74656, -5.31506, -1.89342)),
((11,12), None),
((13,11), None),
((13,14), None),
((0,13), (-1.74656, -5.31506, -1.89342)),
])
from BuildStructure.Fragment import Fragment, RING5
frag = Fragment("pyrazole", [
("C", (0.201358, -1.75865, -1.86621)),
("H", (-0.46536, -0.908558, -1.86621)),
("C", (1.6082, -1.75865, -1.86621)),
("H", (2.28351, -0.912567, -1.86608)),
("N", (2.11602, -2.99347, -1.86641)),
("N", (1.02959, -3.78401, -1.86643)),
("H", (1.16588, -4.78954, -1.8667)),
("C", (-0.144824, -3.08874, -1.86597)),
("H", (-1.10027, -3.59274, -1.86553)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (0.962068, -2.6767, -1.86625)),
((5, 4), None),
((5, 6), None),
((7, 5), None),
((7, 8), None),
((0, 7), (0.962068, -2.6767, -1.86625)),
])
fragInfo = [RING5, frag]
from BuildStructure.Fragment import Fragment, RING5
frag = Fragment("thiophene", [
("C", (1.34323, -2.58757, -1.77412)),
("H", (1.95884, -1.6964, -1.77412)),
("C", (-0.0818784, -2.58757, -1.77412)),
("H", (-0.697548, -1.69647, -1.77402)),
("C", (-0.598434, -3.86488, -1.77421)),
("H", (-1.63883, -4.15942, -1.77415)),
("S", (0.630719, -5.05588, -1.77424)),
("C", (1.85985, -3.86476, -1.7742)),
("H", (2.90029, -4.15926, -1.77422)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (0.630698, -3.59213, -1.77418)),
((4, 5), None),
((6, 4), None),
((7, 6), None),
((7, 8), None),
((0, 7), (0.630698, -3.59213, -1.77418)),
])
fragInfo = [RING5, frag]
from BuildStructure.Fragment import Fragment, RING5
frag = Fragment("furan", [
("C", (0.626944, -3.02095, -1.49527)),
("H", (1.28794, -2.16592, -1.49527)),
("C", (-0.78902, -3.02095, -1.49527)),
("H", (-1.45014, -2.16604, -1.49508)),
("C", (-1.17148, -4.34228, -1.49537)),
("H", (-2.12758, -4.84693, -1.49539)),
("O", (-0.0809714, -5.15183, -1.49559)),
("C", (1.00954, -4.34214, -1.49551)),
("H", (1.9656, -4.8467, -1.4956)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (-0.0809974, -3.97563, -1.4954)),
((4, 5), None),
((6, 4), None),
((7, 6), None),
((7, 8), None),
((0, 7), (-0.0809974, -3.97563, -1.4954)),
])
fragInfo = [RING5, frag]
frag = Fragment("benz[c]isoxazole", [
("C", (-4.65394, -2.31391, -2.18652)),
("H", (-5.41068, -1.52765, -2.18719)),
("C", (-5.10341, -3.67352, -2.18692)),
("H", (-6.17807, -3.85951, -2.18814)),
("C", (-4.23118, -4.78592, -2.18618)),
("H", (-4.57462, -5.81069, -2.18648)),
("C", (-2.87123, -4.4341, -2.18536)),
("N", (-1.76893, -5.20402, -2.18497)),
("O", (-0.682729, -4.34087, -2.18486)),
("C", (-1.10976, -3.05084, -2.18497)),
("H", (-0.33592, -2.29872, -2.1851)),
("C", (-2.47152, -3.05084, -2.18497)),
("C", (-3.29577, -1.9329, -2.18529)),
("H", (-2.96674, -0.903337, -2.18493)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (-3.77118, -3.3652, -2.18587)),
((4, 5), None),
((6, 4), None),
((7, 6), (-1.78083, -4.01614, -2.18503)),
((8, 7), None),
((9, 8), None),
((9, 10), None),
((11, 9), (-1.78083, -4.01614, -2.18503)),
((11, 6), None),
((12, 11), None),
((12, 13), None),
((0, 12), (-3.77118, -3.3652, -2.18587)),
])
frag = Fragment("anthracene", [
("C", (-0.64423, -3.34712, 7.74723)),
("H", (0.296112, -3.89188, 7.74706)),
("C", (-1.85374, -4.04384, 7.74702)),
("H", (-1.83312, -5.1314, 7.74692)),
("C", (-3.07938, -3.3572, 7.74572)),
("C", (-4.30469, -4.04455, 7.74328)),
("H", (-4.30462, -5.13301, 7.74313)),
("C", (-5.53019, -3.35736, 7.73912)),
("C", (-6.75572, -4.04408, 7.73393)),
("H", (-6.7762, -5.13159, 7.73363)),
("C", (-7.96519, -3.34753, 7.72809)),
("H", (-8.90554, -3.89237, 7.72316)),
("C", (-7.96536, -1.95617, 7.72795)),
("H", (-8.90589, -1.41156, 7.72294)),
("C", (-6.75605, -1.25931, 7.73384)),
("H", (-6.77676, -0.171828, 7.73333)),
("C", (-5.53028, -1.94585, 7.73915)),
("C", (-4.3049, -1.25844, 7.74342)),
("H", (-4.30498, -0.169977, 7.74358)),
("C", (-3.07938, -1.9457, 7.74572)),
("C", (-1.85375, -1.25909, 7.74692)),
("H", (-1.83301, -0.171568, 7.74668)),
("C", (-0.644279, -1.95584, 7.74719)),
("H", (0.296208, -1.41109, 7.7469)),
], [
((0, 1), None),
((0, 2), None),
((2, 3), None),
((4, 2), (-1.85913, -2.65147, 7.74663)),
((5, 4), None),
((5, 6), None),
((7, 5), (-4.3048, -2.65152, 7.74273)),
((8, 7), None),
((8, 9), None),
((10, 8), (-6.75046, -2.65172, 7.73368)),
((10, 11), None),
((12, 10), None),
((12, 13), None),
((14, 12), (-6.75046, -2.65172, 7.73368)),
((14, 15), None),
((16, 14), None),
((16, 7), None),
((17, 16), (-4.3048, -2.65152, 7.74273)),
((17, 18), None),
((19, 17), None),
((19, 4), None),
((20, 19), (-1.85913, -2.65147, 7.74663)),
((20, 21), None),
((22, 20), None),
((22, 23), None),
((0, 22), (-1.85913, -2.65147, 7.74663)),
])