File: github438_2.mol2

package info (click to toggle)
rdkit 201603.5-2
  • links: PTS, VCS
  • area: main
  • in suites: stretch
  • size: 72,364 kB
  • ctags: 18,217
  • sloc: cpp: 167,966; python: 58,855; java: 5,318; ansic: 5,239; sql: 1,908; yacc: 1,553; lex: 1,131; makefile: 418; xml: 229; sh: 192; fortran: 183; cs: 93
file content (18 lines) | stat: -rw-r--r-- 545 bytes parent folder | download | duplicates (6) 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
 
@<TRIPOS>MOLECULE
UNK
6 4 0 0 0
SMALL
GASTEIGER

@<TRIPOS>ATOM
   1   Ca        0.0000    0.0000    0.0000 Ca    1 UNL  1.0000
   2    C        0.0000    0.0000    0.0000 C.3   1 UNL -0.0305
   3    H        0.0000    0.0000    0.0000 H     1 UNL  0.0265
   4    H        0.0000    0.0000    0.0000 H     1 UNL  0.0265
   5    H        0.0000    0.0000    0.0000 H     1 UNL  0.0265
   6    H        0.0000    0.0000    0.0000 H     1 UNL  0.0265
@<TRIPOS>BOND
    1     2     3  1
    2     2     4  1
    3     2     5  1
    4     2     6  1