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test_molecule_am1bcc.top
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test_molecule_am1bcc.top
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[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 2 yes 0.500000 0.833333
[ atomtypes ]
;type, bondingtype, atomic_number, mass, charge, ptype, sigma, epsilon
MOL0_0 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_1 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_2 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_3 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_4 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_5 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_6 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_7 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_8 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_9 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_10 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_11 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_12 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_13 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_14 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_15 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792
MOL0_16 8 15.99943 0.0000000000000000 A 0.3039812205065809 0.8795023257036865
MOL0_17 8 15.99943 0.0000000000000000 A 0.3025106490435313 0.7048581468486769
MOL0_18 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_19 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_20 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_21 8 15.99943 0.0000000000000000 A 0.3025106490435313 0.7048581468486769
MOL0_22 15 30.9737622 0.0000000000000000 A 0.3741774616189425 0.8368000000000001
MOL0_23 8 15.99943 0.0000000000000000 A 0.3039812205065809 0.8795023257036865
MOL0_24 8 15.99943 0.0000000000000000 A 0.3039812205065809 0.8795023257036865
MOL0_25 8 15.99943 0.0000000000000000 A 0.3025106490435313 0.7048581468486769
MOL0_26 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_27 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_28 7 14.00672 0.0000000000000000 A 0.3206876023663901 0.7016212989374017
MOL0_29 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_30 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_31 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_32 8 15.99943 0.0000000000000000 A 0.3025106490435313 0.7048581468486769
MOL0_33 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792
MOL0_34 8 15.99943 0.0000000000000000 A 0.3039812205065809 0.8795023257036865
MOL0_35 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_36 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_37 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_38 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_39 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_40 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_41 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_42 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792
MOL0_43 6 12.01078 0.0000000000000000 A 0.3480646886945065 0.3635030558377792
MOL0_44 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_45 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_46 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_47 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_48 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_49 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_50 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_51 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_52 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_53 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_54 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_55 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_56 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_57 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_58 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_59 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_60 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_61 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_62 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_63 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_64 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_65 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_66 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_67 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_68 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_69 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_70 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_71 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_72 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_73 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_74 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_75 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_76 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_77 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_78 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_79 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_80 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_81 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_82 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_83 1 1.007947 0.0000000000000000 A 0.2583225710839196 0.068656285380106
MOL0_84 1 1.007947 0.0000000000000000 A 0.2583225710839196 0.068656285380106
MOL0_85 1 1.007947 0.0000000000000000 A 0.2583225710839196 0.068656285380106
MOL0_86 1 1.007947 0.0000000000000000 A 0.2583225710839196 0.068656285380106
MOL0_87 1 1.007947 0.0000000000000000 A 0.2583225710839196 0.068656285380106
MOL0_88 1 1.007947 0.0000000000000000 A 0.2583225710839196 0.068656285380106
MOL0_89 1 1.007947 0.0000000000000000 A 0.2583225710839196 0.068656285380106
MOL0_90 1 1.007947 0.0000000000000000 A 0.1959977179908746 0.06568879999999999
MOL0_91 1 1.007947 0.0000000000000000 A 0.1959977179908746 0.06568879999999999
MOL0_92 1 1.007947 0.0000000000000000 A 0.1959977179908746 0.06568879999999999
MOL0_93 1 1.007947 0.0000000000000000 A 0.1959977179908746 0.06568879999999999
MOL0_94 1 1.007947 0.0000000000000000 A 0.1959977179908746 0.06568879999999999
MOL0_95 1 1.007947 0.0000000000000000 A 0.1959977179908746 0.06568879999999999
MOL0_96 1 1.007947 0.0000000000000000 A 0.1959977179908746 0.06568879999999999
MOL0_97 1 1.007947 0.0000000000000000 A 0.1959977179908746 0.06568879999999999
MOL0_98 1 1.007947 0.0000000000000000 A 0.1959977179908746 0.06568879999999999
MOL0_99 1 1.007947 0.0000000000000000 A 0.1959977179908746 0.06568879999999999
MOL0_100 1 1.007947 0.0000000000000000 A 0.1959977179908746 0.06568879999999999
MOL0_101 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_102 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_103 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_104 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_105 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_106 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_107 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_108 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_109 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_110 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_111 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_112 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_113 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_114 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_115 1 1.007947 0.0000000000000000 A 0.2572581535063279 0.06531785996356952
MOL0_116 1 1.007947 0.0000000000000000 A 0.2572581535063279 0.06531785996356952
MOL0_117 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_118 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_119 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_120 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_121 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_122 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_123 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_124 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_125 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_126 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_127 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_128 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_129 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_130 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_131 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_132 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_133 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
[ moleculetype ]
MOL0 3
[ atoms ]
;index, atom type, resnum, resname, name, cgnr, charge, mass
1 MOL0_0 1 MOL0 C 1 -0.093092537313 12.010780000000
2 MOL0_1 1 MOL0 C 1 -0.078392537313 12.010780000000
3 MOL0_2 1 MOL0 C 1 -0.078392537313 12.010780000000
4 MOL0_3 1 MOL0 C 1 -0.077392537313 12.010780000000
5 MOL0_4 1 MOL0 C 1 -0.079392537313 12.010780000000
6 MOL0_5 1 MOL0 C 1 -0.079392537313 12.010780000000
7 MOL0_6 1 MOL0 C 1 -0.079392537313 12.010780000000
8 MOL0_7 1 MOL0 C 1 -0.083392537313 12.010780000000
9 MOL0_8 1 MOL0 C 1 -0.079392537313 12.010780000000
10 MOL0_9 1 MOL0 C 1 -0.081392537313 12.010780000000
11 MOL0_10 1 MOL0 C 1 -0.076392537313 12.010780000000
12 MOL0_11 1 MOL0 C 1 -0.077392537313 12.010780000000
13 MOL0_12 1 MOL0 C 1 -0.084392537313 12.010780000000
14 MOL0_13 1 MOL0 C 1 -0.078392537313 12.010780000000
15 MOL0_14 1 MOL0 C 1 -0.126392537313 12.010780000000
16 MOL0_15 1 MOL0 C 1 0.634107462687 12.010780000000
17 MOL0_16 1 MOL0 O 1 -0.536992537313 15.999430000000
18 MOL0_17 1 MOL0 O 1 -0.448892537313 15.999430000000
19 MOL0_18 1 MOL0 C 1 0.136407462687 12.010780000000
20 MOL0_19 1 MOL0 C 1 0.122107462687 12.010780000000
21 MOL0_20 1 MOL0 C 1 0.180407462687 12.010780000000
22 MOL0_21 1 MOL0 O 1 -0.613192537313 15.999430000000
23 MOL0_22 1 MOL0 P 1 1.419807462687 30.973762200000
24 MOL0_23 1 MOL0 O 1 -0.789492537313 15.999430000000
25 MOL0_24 1 MOL0 O 1 -0.789492537313 15.999430000000
26 MOL0_25 1 MOL0 O 1 -0.565192537313 15.999430000000
27 MOL0_26 1 MOL0 C 1 0.192407462687 12.010780000000
28 MOL0_27 1 MOL0 C 1 0.092807462687 12.010780000000
29 MOL0_28 1 MOL0 N 1 -0.579792537313 14.006720000000
30 MOL0_29 1 MOL0 C 1 0.083107462687 12.010780000000
31 MOL0_30 1 MOL0 C 1 0.083107462687 12.010780000000
32 MOL0_31 1 MOL0 C 1 0.083107462687 12.010780000000
33 MOL0_32 1 MOL0 O 1 -0.427892537313 15.999430000000
34 MOL0_33 1 MOL0 C 1 0.656107462687 12.010780000000
35 MOL0_34 1 MOL0 O 1 -0.604992537313 15.999430000000
36 MOL0_35 1 MOL0 C 1 -0.132392537313 12.010780000000
37 MOL0_36 1 MOL0 C 1 -0.075392537313 12.010780000000
38 MOL0_37 1 MOL0 C 1 -0.084392537313 12.010780000000
39 MOL0_38 1 MOL0 C 1 -0.077392537313 12.010780000000
40 MOL0_39 1 MOL0 C 1 -0.079392537313 12.010780000000
41 MOL0_40 1 MOL0 C 1 -0.078392537313 12.010780000000
42 MOL0_41 1 MOL0 C 1 -0.046192537313 12.010780000000
43 MOL0_42 1 MOL0 C 1 -0.173192537313 12.010780000000
44 MOL0_43 1 MOL0 C 1 -0.170192537313 12.010780000000
45 MOL0_44 1 MOL0 C 1 -0.051192537313 12.010780000000
46 MOL0_45 1 MOL0 C 1 -0.074392537313 12.010780000000
47 MOL0_46 1 MOL0 C 1 -0.081392537313 12.010780000000
48 MOL0_47 1 MOL0 C 1 -0.076392537313 12.010780000000
49 MOL0_48 1 MOL0 C 1 -0.076392537313 12.010780000000
50 MOL0_49 1 MOL0 C 1 -0.083392537313 12.010780000000
51 MOL0_50 1 MOL0 C 1 -0.079392537313 12.010780000000
52 MOL0_51 1 MOL0 C 1 -0.095092537313 12.010780000000
53 MOL0_52 1 MOL0 H 1 0.032707462687 1.007947000000
54 MOL0_53 1 MOL0 H 1 0.032707462687 1.007947000000
55 MOL0_54 1 MOL0 H 1 0.032707462687 1.007947000000
56 MOL0_55 1 MOL0 H 1 0.036707462687 1.007947000000
57 MOL0_56 1 MOL0 H 1 0.036707462687 1.007947000000
58 MOL0_57 1 MOL0 H 1 0.038707462687 1.007947000000
59 MOL0_58 1 MOL0 H 1 0.038707462687 1.007947000000
60 MOL0_59 1 MOL0 H 1 0.038207462687 1.007947000000
61 MOL0_60 1 MOL0 H 1 0.038207462687 1.007947000000
62 MOL0_61 1 MOL0 H 1 0.040207462687 1.007947000000
63 MOL0_62 1 MOL0 H 1 0.040207462687 1.007947000000
64 MOL0_63 1 MOL0 H 1 0.038707462687 1.007947000000
65 MOL0_64 1 MOL0 H 1 0.038707462687 1.007947000000
66 MOL0_65 1 MOL0 H 1 0.039707462687 1.007947000000
67 MOL0_66 1 MOL0 H 1 0.039707462687 1.007947000000
68 MOL0_67 1 MOL0 H 1 0.040207462687 1.007947000000
69 MOL0_68 1 MOL0 H 1 0.040207462687 1.007947000000
70 MOL0_69 1 MOL0 H 1 0.039207462687 1.007947000000
71 MOL0_70 1 MOL0 H 1 0.039207462687 1.007947000000
72 MOL0_71 1 MOL0 H 1 0.041207462687 1.007947000000
73 MOL0_72 1 MOL0 H 1 0.041207462687 1.007947000000
74 MOL0_73 1 MOL0 H 1 0.042207462687 1.007947000000
75 MOL0_74 1 MOL0 H 1 0.042207462687 1.007947000000
76 MOL0_75 1 MOL0 H 1 0.041207462687 1.007947000000
77 MOL0_76 1 MOL0 H 1 0.041207462687 1.007947000000
78 MOL0_77 1 MOL0 H 1 0.047207462687 1.007947000000
79 MOL0_78 1 MOL0 H 1 0.047207462687 1.007947000000
80 MOL0_79 1 MOL0 H 1 0.055707462687 1.007947000000
81 MOL0_80 1 MOL0 H 1 0.055707462687 1.007947000000
82 MOL0_81 1 MOL0 H 1 0.073707462687 1.007947000000
83 MOL0_82 1 MOL0 H 1 0.073707462687 1.007947000000
84 MOL0_83 1 MOL0 H 1 0.078707462687 1.007947000000
85 MOL0_84 1 MOL0 H 1 0.078707462687 1.007947000000
86 MOL0_85 1 MOL0 H 1 0.088707462687 1.007947000000
87 MOL0_86 1 MOL0 H 1 0.047207462687 1.007947000000
88 MOL0_87 1 MOL0 H 1 0.047207462687 1.007947000000
89 MOL0_88 1 MOL0 H 1 0.062707462687 1.007947000000
90 MOL0_89 1 MOL0 H 1 0.062707462687 1.007947000000
91 MOL0_90 1 MOL0 H 1 0.079207462687 1.007947000000
92 MOL0_91 1 MOL0 H 1 0.079207462687 1.007947000000
93 MOL0_92 1 MOL0 H 1 0.099707462687 1.007947000000
94 MOL0_93 1 MOL0 H 1 0.099707462687 1.007947000000
95 MOL0_94 1 MOL0 H 1 0.099707462687 1.007947000000
96 MOL0_95 1 MOL0 H 1 0.099707462687 1.007947000000
97 MOL0_96 1 MOL0 H 1 0.099707462687 1.007947000000
98 MOL0_97 1 MOL0 H 1 0.099707462687 1.007947000000
99 MOL0_98 1 MOL0 H 1 0.099707462687 1.007947000000
100 MOL0_99 1 MOL0 H 1 0.099707462687 1.007947000000
101 MOL0_100 1 MOL0 H 1 0.099707462687 1.007947000000
102 MOL0_101 1 MOL0 H 1 0.080207462687 1.007947000000
103 MOL0_102 1 MOL0 H 1 0.080207462687 1.007947000000
104 MOL0_103 1 MOL0 H 1 0.052707462687 1.007947000000
105 MOL0_104 1 MOL0 H 1 0.052707462687 1.007947000000
106 MOL0_105 1 MOL0 H 1 0.048207462687 1.007947000000
107 MOL0_106 1 MOL0 H 1 0.048207462687 1.007947000000
108 MOL0_107 1 MOL0 H 1 0.041707462687 1.007947000000
109 MOL0_108 1 MOL0 H 1 0.041707462687 1.007947000000
110 MOL0_109 1 MOL0 H 1 0.038707462687 1.007947000000
111 MOL0_110 1 MOL0 H 1 0.038707462687 1.007947000000
112 MOL0_111 1 MOL0 H 1 0.044707462687 1.007947000000
113 MOL0_112 1 MOL0 H 1 0.044707462687 1.007947000000
114 MOL0_113 1 MOL0 H 1 0.043707462687 1.007947000000
115 MOL0_114 1 MOL0 H 1 0.043707462687 1.007947000000
116 MOL0_115 1 MOL0 H 1 0.122007462687 1.007947000000
117 MOL0_116 1 MOL0 H 1 0.118007462687 1.007947000000
118 MOL0_117 1 MOL0 H 1 0.046707462687 1.007947000000
119 MOL0_118 1 MOL0 H 1 0.046707462687 1.007947000000
120 MOL0_119 1 MOL0 H 1 0.040207462687 1.007947000000
121 MOL0_120 1 MOL0 H 1 0.040207462687 1.007947000000
122 MOL0_121 1 MOL0 H 1 0.042207462687 1.007947000000
123 MOL0_122 1 MOL0 H 1 0.042207462687 1.007947000000
124 MOL0_123 1 MOL0 H 1 0.038707462687 1.007947000000
125 MOL0_124 1 MOL0 H 1 0.038707462687 1.007947000000
126 MOL0_125 1 MOL0 H 1 0.037707462687 1.007947000000
127 MOL0_126 1 MOL0 H 1 0.037707462687 1.007947000000
128 MOL0_127 1 MOL0 H 1 0.043207462687 1.007947000000
129 MOL0_128 1 MOL0 H 1 0.043207462687 1.007947000000
130 MOL0_129 1 MOL0 H 1 0.037707462687 1.007947000000
131 MOL0_130 1 MOL0 H 1 0.037707462687 1.007947000000
132 MOL0_131 1 MOL0 H 1 0.033707462687 1.007947000000
133 MOL0_132 1 MOL0 H 1 0.033707462687 1.007947000000
134 MOL0_133 1 MOL0 H 1 0.033707462687 1.007947000000
[ pairs ]
;ai aj funct
5 58 1
48 120 1
5 59 1
48 121 1
128 130 1
128 131 1
13 16 1
15 19 1
49 52 1
47 126 1
47 127 1
115 116 1
63 64 1
63 65 1
112 114 1
112 115 1
9 66 1
7 70 1
9 67 1
7 71 1
60 62 1
60 63 1
129 130 1
77 78 1
126 128 1
126 129 1
39 112 1
76 79 1
39 113 1
74 76 1
123 125 1
74 77 1
46 117 1
40 106 1
38 110 1
38 111 1
4 7 1
10 68 1
41 108 1
34 38 1
10 69 1
41 109 1
18 21 1
14 76 1
12 80 1
12 81 1
110 112 1
18 33 1
107 108 1
15 78 1
58 60 1
85 86 1
107 109 1
15 79 1
13 83 1
55 56 1
7 10 1
55 57 1
21 34 1
44 120 1
9 12 1
44 121 1
45 122 1
28 94 1
28 95 1
16 84 1
28 96 1
16 85 1
28 97 1
121 122 1
28 98 1
121 123 1
71 73 1
42 111 1
69 70 1
69 71 1
118 120 1
118 121 1
43 118 1
105 106 1
43 119 1
105 107 1
80 82 1
80 83 1
37 40 1
39 42 1
30 91 1
66 69 1
31 93 1
31 94 1
3 55 1
31 95 1
23 28 1
50 132 1
33 85 1
32 98 1
33 87 1
33 88 1
33 103 1
102 104 1
49 122 1
102 105 1
51 126 1
51 127 1
35 102 1
12 15 1
14 18 1
5 66 1
5 67 1
116 117 1
6 68 1
113 114 1
6 69 1
64 66 1
113 115 1
42 45 1
22 86 1
1 58 1
47 118 1
129 131 1
127 128 1
127 129 1
77 79 1
75 76 1
75 77 1
47 50 1
7 62 1
7 63 1
8 64 1
8 65 1
36 106 1
111 112 1
61 62 1
111 113 1
61 63 1
46 124 1
3 6 1
46 125 1
39 104 1
37 108 1
39 105 1
37 109 1
40 107 1
23 87 1
89 91 1
23 88 1
124 126 1
89 92 1
23 89 1
124 127 1
10 76 1
41 116 1
17 19 1
11 78 1
20 23 1
23 90 1
86 87 1
11 79 1
29 89 1
86 88 1
14 77 1
59 60 1
110 113 1
26 91 1
108 110 1
20 36 1
33 37 1
26 92 1
108 111 1
20 35 1
58 61 1
6 9 1
29 90 1
45 123 1
72 74 1
28 99 1
72 75 1
28 100 1
13 74 1
22 27 1
28 101 1
13 75 1
42 117 1
44 114 1
56 58 1
56 59 1
8 11 1
44 47 1
53 56 1
45 48 1
53 57 1
36 39 1
119 120 1
119 121 1
117 118 1
67 68 1
117 119 1
30 92 1
67 69 1
30 96 1
50 133 1
43 46 1
50 134 1
19 87 1
31 99 1
19 88 1
31 100 1
81 82 1
25 27 1
31 101 1
81 83 1
3 62 1
130 132 1
3 63 1
130 133 1
130 134 1
103 104 1
103 105 1
38 41 1
52 128 1
11 14 1
49 123 1
35 103 1
41 44 1
4 64 1
18 82 1
4 65 1
14 17 1
18 83 1
32 91 1
32 92 1
18 86 1
48 128 1
48 129 1
21 84 1
27 32 1
21 85 1
27 31 1
27 30 1
64 67 1
1 59 1
47 119 1
78 80 1
9 74 1
78 81 1
6 60 1
9 75 1
6 61 1
16 20 1
48 51 1
114 116 1
62 64 1
36 107 1
62 65 1
2 5 1
8 72 1
8 73 1
125 126 1
76 78 1
125 127 1
123 124 1
73 74 1
73 75 1
40 114 1
40 115 1
10 77 1
38 102 1
38 103 1
19 22 1
46 49 1
59 61 1
19 34 1
1 4 1
5 8 1
35 37 1
11 70 1
11 71 1
12 72 1
12 73 1
122 124 1
122 125 1
21 26 1
21 25 1
70 72 1
21 24 1
70 73 1
109 110 1
109 111 1
44 115 1
13 82 1
57 58 1
45 116 1
57 59 1
106 108 1
84 86 1
106 109 1
16 80 1
54 56 1
16 81 1
54 57 1
28 93 1
22 33 1
71 72 1
42 110 1
120 122 1
120 123 1
68 70 1
43 112 1
68 71 1
43 113 1
30 97 1
30 98 1
30 99 1
2 60 1
30 100 1
2 61 1
24 27 1
30 101 1
104 106 1
131 132 1
104 107 1
131 133 1
131 134 1
79 80 1
34 86 1
79 81 1
10 13 1
50 124 1
50 125 1
34 104 1
52 129 1
17 82 1
40 43 1
34 105 1
17 83 1
31 91 1
66 68 1
31 92 1
3 53 1
3 54 1
90 91 1
32 93 1
90 92 1
49 130 1
32 94 1
49 131 1
32 95 1
32 96 1
65 66 1
33 84 1
32 97 1
65 67 1
26 29 1
4 56 1
4 57 1
33 102 1
[ bonds ]
;ai aj funct r k
1 2 1 0.153362760384 180164.203623913403
1 53 1 0.109420646075 299423.062557625177
1 54 1 0.109420646075 299423.062557625177
1 55 1 0.109420646075 299423.062557625177
2 3 1 0.153362760384 180164.203623913403
2 56 1 0.109420646075 299423.062557625177
2 57 1 0.109420646075 299423.062557625177
3 4 1 0.153362760384 180164.203623913403
3 58 1 0.109420646075 299423.062557625177
3 59 1 0.109420646075 299423.062557625177
4 5 1 0.153362760384 180164.203623913403
4 60 1 0.109420646075 299423.062557625177
4 61 1 0.109420646075 299423.062557625177
5 6 1 0.153362760384 180164.203623913403
5 62 1 0.109420646075 299423.062557625177
5 63 1 0.109420646075 299423.062557625177
6 7 1 0.153362760384 180164.203623913403
6 64 1 0.109420646075 299423.062557625177
6 65 1 0.109420646075 299423.062557625177
7 8 1 0.153362760384 180164.203623913403
7 66 1 0.109420646075 299423.062557625177
7 67 1 0.109420646075 299423.062557625177
8 9 1 0.153362760384 180164.203623913403
8 68 1 0.109420646075 299423.062557625177
8 69 1 0.109420646075 299423.062557625177
9 10 1 0.153362760384 180164.203623913403
9 70 1 0.109420646075 299423.062557625177
9 71 1 0.109420646075 299423.062557625177
10 11 1 0.153362760384 180164.203623913403
10 72 1 0.109420646075 299423.062557625177
10 73 1 0.109420646075 299423.062557625177
11 12 1 0.153362760384 180164.203623913403
11 74 1 0.109420646075 299423.062557625177
11 75 1 0.109420646075 299423.062557625177
12 13 1 0.153362760384 180164.203623913403
12 76 1 0.109420646075 299423.062557625177
12 77 1 0.109420646075 299423.062557625177
13 14 1 0.153362760384 180164.203623913403
13 78 1 0.109420646075 299423.062557625177
13 79 1 0.109420646075 299423.062557625177
14 15 1 0.153362760384 180164.203623913403
14 80 1 0.109420646075 299423.062557625177
14 81 1 0.109420646075 299423.062557625177
15 16 1 0.152901694377 169566.719233074022
15 82 1 0.109420646075 299423.062557625177
15 83 1 0.109420646075 299423.062557625177
16 17 1 0.122500229618 637673.816836400889
16 18 1 0.135606196339 243795.038367059984
18 19 1 0.143632390591 189984.684332368197
19 20 1 0.153362760384 180164.203623913403
19 84 1 0.109420646075 299423.062557625177
19 85 1 0.109420646075 299423.062557625177
20 21 1 0.153362760384 180164.203623913403
20 33 1 0.143632390591 189984.684332368197
20 86 1 0.109420646075 299423.062557625177
21 22 1 0.143632390591 189984.684332368197
21 87 1 0.109420646075 299423.062557625177
21 88 1 0.109420646075 299423.062557625177
22 23 1 0.162810172084 218596.867647629901
23 24 1 0.148549581345 548217.565545909689
23 25 1 0.148549581345 548217.565545909689
23 26 1 0.162810172084 218596.867647629901
26 27 1 0.143632390591 189984.684332368197
27 28 1 0.153362760384 180164.203623913403
27 89 1 0.109420646075 299423.062557625177
27 90 1 0.109420646075 299423.062557625177
28 29 1 0.147737510104 189092.650566169410
28 91 1 0.109420646075 299423.062557625177
28 92 1 0.109420646075 299423.062557625177
29 30 1 0.147737510104 189092.650566169410
29 31 1 0.147737510104 189092.650566169410
29 32 1 0.147737510104 189092.650566169410
30 93 1 0.109420646075 299423.062557625177
30 94 1 0.109420646075 299423.062557625177
30 95 1 0.109420646075 299423.062557625177
31 96 1 0.109420646075 299423.062557625177
31 97 1 0.109420646075 299423.062557625177
31 98 1 0.109420646075 299423.062557625177
32 99 1 0.109420646075 299423.062557625177
32 100 1 0.109420646075 299423.062557625177
32 101 1 0.109420646075 299423.062557625177
33 34 1 0.135606196339 243795.038367059984
34 35 1 0.122500229618 637673.816836400889
34 36 1 0.152901694377 169566.719233074022
36 37 1 0.153362760384 180164.203623913403
36 102 1 0.109420646075 299423.062557625177
36 103 1 0.109420646075 299423.062557625177
37 38 1 0.153362760384 180164.203623913403
37 104 1 0.109420646075 299423.062557625177
37 105 1 0.109420646075 299423.062557625177
38 39 1 0.153362760384 180164.203623913403
38 106 1 0.109420646075 299423.062557625177
38 107 1 0.109420646075 299423.062557625177
39 40 1 0.153362760384 180164.203623913403
39 108 1 0.109420646075 299423.062557625177
39 109 1 0.109420646075 299423.062557625177
40 41 1 0.153362760384 180164.203623913403
40 110 1 0.109420646075 299423.062557625177
40 111 1 0.109420646075 299423.062557625177
41 42 1 0.153362760384 180164.203623913403
41 112 1 0.109420646075 299423.062557625177
41 113 1 0.109420646075 299423.062557625177
42 43 1 0.150959128588 200304.454300773097
42 114 1 0.109420646075 299423.062557625177
42 115 1 0.109420646075 299423.062557625177
43 44 1 0.137320903228 378253.834825733386
43 116 1 0.108603610657 323372.939138590940
44 45 1 0.150959128588 200304.454300773097
44 117 1 0.108603610657 323372.939138590940
45 46 1 0.153362760384 180164.203623913403
45 118 1 0.109420646075 299423.062557625177
45 119 1 0.109420646075 299423.062557625177
46 47 1 0.153362760384 180164.203623913403
46 120 1 0.109420646075 299423.062557625177
46 121 1 0.109420646075 299423.062557625177
47 48 1 0.153362760384 180164.203623913403
47 122 1 0.109420646075 299423.062557625177
47 123 1 0.109420646075 299423.062557625177
48 49 1 0.153362760384 180164.203623913403
48 124 1 0.109420646075 299423.062557625177
48 125 1 0.109420646075 299423.062557625177
49 50 1 0.153362760384 180164.203623913403
49 126 1 0.109420646075 299423.062557625177
49 127 1 0.109420646075 299423.062557625177
50 51 1 0.153362760384 180164.203623913403
50 128 1 0.109420646075 299423.062557625177
50 129 1 0.109420646075 299423.062557625177
51 52 1 0.153362760384 180164.203623913403
51 130 1 0.109420646075 299423.062557625177
51 131 1 0.109420646075 299423.062557625177
52 132 1 0.109420646075 299423.062557625177
52 133 1 0.109420646075 299423.062557625177
52 134 1 0.109420646075 299423.062557625177
[ angles ]
;ai aj ak funct theta k
1 2 3 1 109.938052758400 558.616871667870
1 2 56 1 109.938052758400 558.616871667870
1 2 57 1 109.938052758400 558.616871667870
2 1 53 1 109.938052758400 558.616871667870
2 1 54 1 109.938052758400 558.616871667870
2 1 55 1 109.938052758400 558.616871667870
2 3 4 1 109.938052758400 558.616871667870
2 3 58 1 109.938052758400 558.616871667870
2 3 59 1 109.938052758400 558.616871667870
3 2 56 1 109.938052758400 558.616871667870
3 2 57 1 109.938052758400 558.616871667870
3 4 5 1 109.938052758400 558.616871667870
3 4 60 1 109.938052758400 558.616871667870
3 4 61 1 109.938052758400 558.616871667870
4 3 58 1 109.938052758400 558.616871667870
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