File: test27.xyz

package info (click to toggle)
rdkit 202209.3-1
  • links: PTS, VCS
  • area: main
  • in suites: bookworm
  • size: 203,880 kB
  • sloc: cpp: 334,239; python: 80,247; ansic: 24,579; java: 7,667; sql: 2,123; yacc: 1,884; javascript: 1,358; lex: 1,260; makefile: 576; xml: 229; fortran: 183; cs: 181; sh: 101
file content (26 lines) | stat: -rw-r--r-- 993 bytes parent folder | download | duplicates (10)
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
24
CNC(C(C)=[NH+][CH-]CC(O)=O)=O
C     -2.772817    2.192049   -1.555467
N     -1.870292    1.102612   -1.204150
C     -1.946266    0.443585    0.069042
C     -0.935936   -0.568410    0.467351
C     -1.353211   -1.675638    1.406228
N      0.297844   -0.462441    0.040300
C      1.355415   -1.376771    0.376689
C      2.743411   -1.152625   -0.133403
C      3.340765    0.056866    0.509466
O      3.263363    1.291133   -0.128092
O      3.882291   -0.033538    1.643780
O     -2.893863    0.716427    0.855785
H     -2.635992    3.036373   -0.847499
H     -3.824822    1.839026   -1.514810
H     -2.553648    2.547210   -2.584551
H     -1.187345    0.775497   -1.923558
H     -1.150416   -2.662813    0.940607
H     -0.794644   -1.589573    2.361905
H     -2.439110   -1.634736    1.632832
H      0.564066    0.348921   -0.561465
H      1.173644   -2.251851    0.986987
H      2.717440   -1.023701   -1.236256
H      3.370697   -2.040654    0.096268
H      3.649428    2.123051    0.302012