OPT_PMDAODA
    1.0
            40.00000000 0.00000000 0.00000000 
            0.00000000 40.00000000 0.00000000 
            0.00000000 0.00000000 40.00000000 
  C N O H
  22 2 5 12
Direct
        0.47917421 0.13686961 0.00589319      	#	1      	oxydiphenylene_pyromellitide_1::C1
        0.50977774 0.16018068 0.00961014      	#	2      	oxydiphenylene_pyromellitide_1::C2
        0.53573707 0.14267626 0.02542847      	#	3      	oxydiphenylene_pyromellitide_1::C3
        0.52412306 0.10687523 0.03367906      	#	4      	oxydiphenylene_pyromellitide_1::C4
        0.56667167 0.15717169 0.03195632      	#	5      	oxydiphenylene_pyromellitide_1::C5
        0.57035727 0.19060478 0.02223562      	#	6      	oxydiphenylene_pyromellitide_1::C6
        0.54421039 0.20875522 0.00731101      	#	7      	oxydiphenylene_pyromellitide_1::C7
        0.51338644 0.19378840 0.99952664      	#	8      	oxydiphenylene_pyromellitide_1::C8
        0.55585817 0.24519112 0.00118975      	#	9      	oxydiphenylene_pyromellitide_1::C9
        0.60115423 0.21340327 0.02632477      	#	10     	oxydiphenylene_pyromellitide_1::C10
        0.61338250 0.27842880 0.01365074      	#	11     	oxydiphenylene_pyromellitide_1::C11
        0.59935016 0.31001538 0.00744966      	#	12     	oxydiphenylene_pyromellitide_1::C12
        0.61897871 0.33874580 0.01042023      	#	13     	oxydiphenylene_pyromellitide_1::C13
        0.65301604 0.33585455 0.01799350      	#	14     	oxydiphenylene_pyromellitide_1::C14
        0.66740616 0.30419709 0.02270586      	#	15     	oxydiphenylene_pyromellitide_1::C15
        0.64751811 0.27558471 0.02099048      	#	16     	oxydiphenylene_pyromellitide_1::C16
        0.69630358 0.36863515 0.99085020      	#	17     	oxydiphenylene_pyromellitide_1::C17
        0.68929187 0.39145230 0.96535240      	#	18     	oxydiphenylene_pyromellitide_1::C18
        0.71024885 0.39327049 0.93735258      	#	19     	oxydiphenylene_pyromellitide_1::C19
        0.73827885 0.37261879 0.93520434      	#	20     	oxydiphenylene_pyromellitide_1::C20
        0.74523236 0.34989794 0.96065002      	#	21     	oxydiphenylene_pyromellitide_1::C21
        0.72427873 0.34788153 0.98847897      	#	22     	oxydiphenylene_pyromellitide_1::C22
        0.48847810 0.10366093 0.02178201      	#	23     	oxydiphenylene_pyromellitide_1::N1
        0.59140908 0.24766418 0.01387644      	#	24     	oxydiphenylene_pyromellitide_1::N2
        0.67407318 0.36654990 0.02086319      	#	25     	oxydiphenylene_pyromellitide_1::O1
        0.44948861 0.14449150 0.99106927      	#	26     	oxydiphenylene_pyromellitide_1::O2
        0.54262784 0.08266262 0.04885215      	#	27     	oxydiphenylene_pyromellitide_1::O3
        0.53755580 0.27039113 0.98726030      	#	28     	oxydiphenylene_pyromellitide_1::O4
        0.63143873 0.20437511 0.03913637      	#	29     	oxydiphenylene_pyromellitide_1::O5
        0.58681511 0.14329975 0.04379612      	#	30     	oxydiphenylene_pyromellitide_1::H1
        0.49360545 0.20730748 0.98646825      	#	31     	oxydiphenylene_pyromellitide_1::H2
        0.57310839 0.31210045 0.00021134      	#	32     	oxydiphenylene_pyromellitide_1::H3
        0.60778204 0.36344208 0.00704941      	#	33     	oxydiphenylene_pyromellitide_1::H4
        0.69416582 0.30194080 0.02737836      	#	34     	oxydiphenylene_pyromellitide_1::H5
        0.65857000 0.25089351 0.02538558      	#	35     	oxydiphenylene_pyromellitide_1::H6
        0.66738299 0.40758158 0.96707129      	#	36     	oxydiphenylene_pyromellitide_1::H7
        0.70483817 0.41096930 0.91746014      	#	37     	oxydiphenylene_pyromellitide_1::H8
        0.76719452 0.33400872 0.95898781      	#	38     	oxydiphenylene_pyromellitide_1::H9
        0.72953575 0.32986673 0.00812693      	#	39     	oxydiphenylene_pyromellitide_1::H10
        0.47267909 0.08222370 0.02456762      	#	40     	H_head
        0.75457376 0.37397991 0.91344835      	#	41     	H_tail