File: test36.xyz

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rdkit 202503.1-4
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file content (36 lines) | stat: -rw-r--r-- 1,413 bytes parent folder | download | duplicates (8)
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N#CC(C#N)=CC=C1C=CC=CC(=C1)c1ccc(cc1)[N+](=O)[O-]
N     -7.447447    0.658349   -0.350534
C     -6.295077    0.600073   -0.439988
C     -4.862429    0.527425   -0.551110
C     -4.303954   -0.390161   -1.514186
N     -3.855816   -1.126121   -2.286876
C     -4.097560    1.346886    0.188039
C     -2.619286    1.376426    0.129749
C     -1.825799    0.317373    0.381622
C     -2.381178   -0.927950    0.943859
C     -1.934328   -2.149247    0.657140
C     -0.890131   -2.468740   -0.329051
C      0.161065   -1.710875   -0.660800
C      0.526685   -0.389867   -0.089350
C     -0.366864    0.516347    0.341208
C      1.959858   -0.003605   -0.110196
C      2.581733    0.468713    1.057392
C      3.930774    0.833718    1.044644
C      4.685826    0.736699   -0.137916
C      4.060731    0.268601   -1.306268
C      2.711612   -0.097131   -1.292952
N      6.075357    1.111900   -0.155645
O      6.635530    1.530142    0.878936
O      6.811108    1.015201   -1.314628
H     -4.574911    2.096886    0.808394
H     -2.168666    2.335689   -0.097671
H     -3.243510   -0.853020    1.596293
H     -2.469888   -2.988766    1.083169
H     -0.942457   -3.458329   -0.766855
H      0.872245   -2.165499   -1.339410
H     -0.004658    1.500204    0.623480
H      2.023187    0.545333    1.982409
H      4.383426    1.190685    1.960811
H      4.613385    0.188490   -2.233337
H      2.251439   -0.435824   -2.212692