File: glythrgly.mol

package info (click to toggle)
rdkit 202503.6-4
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 222,000 kB
  • sloc: cpp: 411,111; python: 78,482; ansic: 26,181; java: 8,285; javascript: 4,404; sql: 2,393; yacc: 1,626; lex: 1,267; cs: 1,090; makefile: 581; xml: 229; fortran: 183; sh: 121
file content (68 lines) | stat: -rw-r--r-- 2,715 bytes parent folder | download | duplicates (2) 
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
 

     RDKit          3D

 32 31  0  0  0  0  0  0  0  0999 V2000
    5.0198    2.4382    0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    2.5576    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    3.4675    2.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    1.5160    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    1.3419    1.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    0.6698    0.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -0.4587    1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.8798    2.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -1.1768    0.6878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3502   -2.5992    0.4023 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6037   -2.5404   -0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -3.5426   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -0.5029   -0.5777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    0.5494   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    0.9536    0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    1.1717   -2.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221    2.2321   -2.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191    3.1601    1.2806 H   0  0  0  0  0  1  0  0  0  0  0  0
    3.3453    0.5623    0.6958 H   0  0  0  0  0  1  0  0  0  0  0  0
    2.4885    1.8618   -0.1914 H   0  0  0  0  0  1  0  0  0  0  0  0
    1.2549    2.2509    1.9043 H   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7864   -1.2121    1.2958 H   0  0  0  0  0  1  0  0  0  0  0  0
    0.1589   -3.0177    1.2779 H   0  0  0  0  0  1  0  0  0  0  0  0
    0.9905   -3.4319   -0.7577 H   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0767   -4.5433   -0.2129 H   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2340   -3.6228    0.7715 H   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9553   -3.2078   -0.9379 H   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5666   -0.6952   -1.3530 H   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2369    1.5925   -2.3231 H   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4848    0.3925   -2.7478 H   0  0  0  0  0  1  0  0  0  0  0  0
   -2.9877    2.8919   -1.2908 H   0  0  0  0  0  1  0  0  0  0  0  0
   -4.1020    1.8213   -1.7155 H   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  6
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
M  END