File size: 7,131 Bytes
b61753c
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164

 OpenBabel03292410433D

 75 82  0  0  0  0  0  0  0  0999 V2000
   -0.1081   -0.0063    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -0.1709    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    0.0085   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    0.1730    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -0.0653    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -0.1294    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -0.1750    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -0.1401    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -0.2498    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -0.1447    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -0.1463   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -0.1616   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029   -0.1702   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -0.1656   -0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -0.1353    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -0.1664    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   -0.1171    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.0539    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -0.2399    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -0.1248    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468   -0.1709   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    0.0673   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    0.1300   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755    0.1768   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    0.1423   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    0.1440   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    0.2490   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    0.2703   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.1376    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    0.1694    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    0.1194    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    0.0568    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    0.2432    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    0.1266    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    0.1282   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016    0.1353    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    0.1388    0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    0.1377   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.0728    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -0.0693    0.0103 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.1302    0.0753   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    0.0716    0.0149 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0505    0.0078   -0.0030 Fe  0  0  1  0  0  0  0  0  0  0  0  0
    0.0749   -0.2254    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    0.0115   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.2272   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -0.2653   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -0.2740    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -0.2642    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -0.1931    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -0.1061    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -0.0978   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -0.1849   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -0.2668    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -0.2587   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376   -0.2474    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -0.0931    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -0.1800   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -0.1993   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    0.0975   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    0.1658   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    0.1789    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    0.2847    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307    0.2348   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    0.3232   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    0.2707    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    0.2592    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.2527    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    0.0844    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    0.1729    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    0.1704   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.0818   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -0.1755   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    0.1424   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -0.0094    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 32  2  0  0  0  0
  1 75  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  2  0  0  0  0
  2 44  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  2  0  0  0  0
  3 45  1  0  0  0  0
  4 25  2  0  0  0  0
  4 29  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  2  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 39  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 73  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 40  2  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  2  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  2  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 29 42  2  0  0  0  0
 30 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 42  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 36  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 74  1  0  0  0  0
 40 43  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
 43 39  1  6  0  0  0
M  END
$$$$