File size: 5,132 Bytes
71174bc
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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
@<TRIPOS>MOLECULE
65028
 50 50 0 0 0
SMALL
GASTEIGER

@<TRIPOS>ATOM
      1 O           4.5981    1.2500    0.0000 O.3     1  UNL1       -0.3675
      2 O           5.4641   -2.2500    0.0000 O.3     1  UNL1       -0.4617
      3 O           7.1962   -2.2500    0.0000 O.2     1  UNL1       -0.2453
      4 O           4.5981    2.2500    0.0000 O.2     1  UNL1       -0.2761
      5 N           6.3301    2.2500    0.0000 N.am    1  UNL1       -0.3084
      6 N           8.0622    1.2500    0.0000 N.3     1  UNL1       -0.3254
      7 C           6.3301    1.2500    0.0000 C.3     1  UNL1        0.0682
      8 C           7.1962    0.7500    0.0000 C.3     1  UNL1        0.0304
      9 C           5.4641    0.7500    0.0000 C.3     1  UNL1        0.0976
     10 C           7.1962   -0.2500    0.0000 C.3     1  UNL1       -0.0041
     11 C           5.4641   -0.2500    0.0000 C.2     1  UNL1       -0.0438
     12 C           6.3301   -0.7500    0.0000 C.2     1  UNL1        0.0367
     13 C           3.7320    0.7500    0.0000 C.3     1  UNL1        0.0590
     14 C           2.8660    1.2500    0.0000 C.3     1  UNL1       -0.0294
     15 C           3.7320   -0.2500    0.0000 C.3     1  UNL1       -0.0294
     16 C           6.3301   -1.7500    0.0000 C.2     1  UNL1        0.3350
     17 C           5.4641    2.7500    0.0000 C.2     1  UNL1        0.2103
     18 C           2.0000    0.7500    0.0000 C.3     1  UNL1       -0.0629
     19 C           2.8660   -0.7500    0.0000 C.3     1  UNL1       -0.0629
     20 C           5.4641    3.7500    0.0000 C.3     1  UNL1        0.0122
     21 C           5.4641   -3.2500    0.0000 C.3     1  UNL1        0.0900
     22 C           4.5981   -3.7500    0.0000 C.3     1  UNL1       -0.0306
     23 H           6.8671    1.5600    0.0000 H       1  UNL1        0.0542
     24 H           7.7331    0.4400    0.0000 H       1  UNL1        0.0481
     25 H           5.4641    1.3700    0.0000 H       1  UNL1        0.0660
     26 H           7.4082   -0.8326    0.0000 H       1  UNL1        0.0331
     27 H           7.8067   -0.1423    0.0000 H       1  UNL1        0.0331
     28 H           4.9272   -0.5600    0.0000 H       1  UNL1        0.0603
     29 H           3.7320    1.3700    0.0000 H       1  UNL1        0.0596
     30 H           6.8671    2.5600    0.0000 H       1  UNL1        0.1491
     31 H           8.5991    0.9400    0.0000 H       1  UNL1        0.1185
     32 H           8.0622    1.8700    0.0000 H       1  UNL1        0.1185
     33 H           3.2646    1.7250    0.0000 H       1  UNL1        0.0287
     34 H           2.4675    1.7250    0.0000 H       1  UNL1        0.0287
     35 H           3.9441   -0.8326    0.0000 H       1  UNL1        0.0287
     36 H           4.3426   -0.1423    0.0000 H       1  UNL1        0.0287
     37 H           1.6900    1.2869    0.0000 H       1  UNL1        0.0231
     38 H           1.4631    0.4400    0.0000 H       1  UNL1        0.0231
     39 H           2.3100    0.2131    0.0000 H       1  UNL1        0.0231
     40 H           2.5560   -0.2131    0.0000 H       1  UNL1        0.0231
     41 H           2.3291   -1.0600    0.0000 H       1  UNL1        0.0231
     42 H           3.1760   -1.2869    0.0000 H       1  UNL1        0.0231
     43 H           6.0841    3.7500    0.0000 H       1  UNL1        0.0322
     44 H           5.4641    4.3700    0.0000 H       1  UNL1        0.0322
     45 H           4.8441    3.7500    0.0000 H       1  UNL1        0.0322
     46 H           5.6762   -3.8326    0.0000 H       1  UNL1        0.0695
     47 H           6.0747   -3.1423    0.0000 H       1  UNL1        0.0695
     48 H           4.2881   -3.2131    0.0000 H       1  UNL1        0.0262
     49 H           4.0611   -4.0600    0.0000 H       1  UNL1        0.0262
     50 H           4.9081   -4.2869    0.0000 H       1  UNL1        0.0262
@<TRIPOS>BOND
     1     9     1    1
     2     1    13    1
     3     2    16    1
     4     2    21    1
     5     3    16    2
     6     4    17    2
     7     7     5    1
     8     5    17   am
     9     5    30    1
    10     8     6    1
    11     6    31    1
    12     6    32    1
    13     7     8    1
    14     7     9    1
    15     7    23    1
    16     8    10    1
    17     8    24    1
    18     9    11    1
    19     9    25    1
    20    10    12    1
    21    10    26    1
    22    10    27    1
    23    11    12    2
    24    11    28    1
    25    12    16    1
    26    13    14    1
    27    13    15    1
    28    13    29    1
    29    14    18    1
    30    14    33    1
    31    14    34    1
    32    15    19    1
    33    15    35    1
    34    15    36    1
    35    17    20    1
    36    18    37    1
    37    18    38    1
    38    18    39    1
    39    19    40    1
    40    19    41    1
    41    19    42    1
    42    20    43    1
    43    20    44    1
    44    20    45    1
    45    21    22    1
    46    21    46    1
    47    21    47    1
    48    22    48    1
    49    22    49    1
    50    22    50    1