File: phenylamine.mol

package info (click to toggle)
rdkit 202503.1-4
  • links: PTS, VCS
  • area: main
  • in suites: trixie
  • size: 220,160 kB
  • sloc: cpp: 399,240; python: 77,453; ansic: 25,517; java: 8,173; javascript: 4,005; sql: 2,389; yacc: 1,565; lex: 1,263; cs: 1,081; makefile: 578; xml: 229; fortran: 183; sh: 105
file content (33 lines) | stat: -rw-r--r-- 1,234 bytes parent folder | download | duplicates (4)
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

     RDKit          3D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.4170    1.1370   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    1.3799   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555    0.3211   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -0.9799    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -1.2169    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -0.1566    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -0.4086   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    1.9702   -0.2828 H   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3281    2.3937   -0.3053 H   0  0  0  0  0  1  0  0  0  0  0  0
   -2.9258    0.5070   -0.0783 H   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0689   -1.8130    0.1395 H   0  0  0  0  0  1  0  0  0  0  0  0
    0.3606   -2.2405    0.1624 H   0  0  0  0  0  1  0  0  0  0  0  0
    2.8627    0.3792    0.2145 H   0  0  0  0  0  1  0  0  0  0  0  0
    2.5718   -1.2725    0.3891 H   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  1  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
  7 14  1  0
M  END