File: ZINC03815325.mol

package info (click to toggle)
rdkit 201809.1%2Bdfsg-6
  • links: PTS, VCS
  • area: main
  • in suites: buster
  • size: 123,688 kB
  • sloc: cpp: 230,509; python: 70,501; java: 6,329; ansic: 5,427; sql: 1,899; yacc: 1,739; lex: 1,243; makefile: 445; xml: 229; fortran: 183; sh: 123; cs: 93
file content (140 lines) | stat: -rw-r--r-- 4,705 bytes parent folder | download | duplicates (5)
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
ZINC03815325
                    3D
 Structure written by MMmdl.
 63 67  0  0  1  0            999 V2000
   -1.6858   -5.6180    0.0205 C   0  0  0  0  0  0
   -0.9924   -4.3799    0.0814 O   0  0  0  0  0  0
   -1.7323   -3.2150    0.0988 C   0  0  0  0  0  0
   -3.1446   -3.1805    0.0143 C   0  0  0  0  0  0
   -3.8526   -1.9648    0.0282 C   0  0  0  0  0  0
   -3.1260   -0.7603    0.1405 C   0  0  0  0  0  0
   -1.7172   -0.7762    0.2264 C   0  0  0  0  0  0
   -1.0132   -2.0022    0.1968 C   0  0  0  0  0  0
    0.3610   -2.0863    0.2617 O   0  0  0  0  0  0
    1.1216   -0.8944    0.1626 C   0  0  0  0  0  0
    2.5957   -1.3066    0.1060 C   0  0  0  0  0  0
    3.5420   -0.1037   -0.0415 C   0  0  0  0  0  0
    5.5752   -1.0408    1.0472 C   0  0  0  0  0  0
    7.0469   -1.4365    0.8226 C   0  0  0  0  0  0
    7.7526   -0.3121    0.3173 O   0  0  0  0  0  0
    7.2630    0.1297   -0.9404 C   0  0  0  0  0  0
    5.7997    0.5798   -0.7706 C   0  0  0  0  0  0
   -3.8868    0.4238    0.1484 C   0  0  0  0  0  0
   -5.2197    0.4061    0.0411 N   0  0  0  0  0  0
   -5.8012   -0.7821   -0.0589 C   0  0  0  0  0  0
   -5.1894   -1.9608   -0.0686 N   0  0  0  0  0  0
   -3.2900    1.6234    0.2599 N   0  0  0  0  0  0
   -3.8431    2.9367   -0.0129 C   0  0  2  0  0  0
   -3.7028    3.5297   -1.3933 C   0  0  0  0  0  0
   -2.8629    4.0640   -0.2506 C   0  0  2  0  0  0
   -1.3823    3.8068   -0.1641 C   0  0  0  0  0  0
   -0.5723    3.8130   -1.3200 C   0  0  0  0  0  0
    0.8119    3.5681   -1.2258 C   0  0  0  0  0  0
    1.3998    3.3162    0.0288 C   0  0  0  0  0  0
    0.5996    3.3069    1.1872 C   0  0  0  0  0  0
   -0.7836    3.5536    1.0889 C   0  0  0  0  0  0
    4.9640   -0.5113   -0.2029 N   0  3  0  0  0  0
   -0.9655   -6.4357    0.0365 H   0  0  0  0  0  0
   -2.3488   -5.7466    0.8773 H   0  0  0  0  0  0
   -2.2635   -5.7063   -0.9005 H   0  0  0  0  0  0
   -3.7336   -4.0782   -0.0695 H   0  0  0  0  0  0
   -1.1882    0.1574    0.3095 H   0  0  0  0  0  0
    0.8514   -0.3417   -0.7394 H   0  0  0  0  0  0
    0.9425   -0.2540    1.0281 H   0  0  0  0  0  0
    2.8211   -1.8713    1.0108 H   0  0  0  0  0  0
    2.7302   -1.9936   -0.7308 H   0  0  0  0  0  0
    3.2305    0.4639   -0.9208 H   0  0  0  0  0  0
    3.4367    0.5723    0.8096 H   0  0  0  0  0  0
    5.5192   -0.2862    1.8345 H   0  0  0  0  0  0
    5.0283   -1.9121    1.4086 H   0  0  0  0  0  0
    7.5024   -1.7477    1.7636 H   0  0  0  0  0  0
    7.1314   -2.2796    0.1345 H   0  0  0  0  0  0
    7.8767    0.9618   -1.2879 H   0  0  0  0  0  0
    7.3521   -0.6640   -1.6845 H   0  0  0  0  0  0
    5.4031    0.8950   -1.7375 H   0  0  0  0  0  0
    5.7618    1.4524   -0.1149 H   0  0  0  0  0  0
   -6.8781   -0.7912   -0.1412 H   0  0  0  0  0  0
   -2.2895    1.6272    0.3622 H   0  0  0  0  0  0
   -4.7607    3.1374    0.5385 H   0  0  0  0  0  0
   -3.2244    2.9178   -2.1553 H   0  0  0  0  0  0
   -4.5289    4.1458   -1.7436 H   0  0  0  0  0  0
   -3.1156    5.0495    0.1380 H   0  0  0  0  0  0
   -1.0130    4.0185   -2.2856 H   0  0  0  0  0  0
    1.4200    3.5958   -2.1184 H   0  0  0  0  0  0
    2.4646    3.1581    0.1056 H   0  0  0  0  0  0
    1.0443    3.1343    2.1569 H   0  0  0  0  0  0
   -1.3922    3.5593    1.9832 H   0  0  0  0  0  0
    4.9727   -1.2620   -0.8816 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  8  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5 21  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 32  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 32  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 31  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  CHG  1  32   1
M  END
> <id>
ZINC03815325

$$$$