File: test36.xyz

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rdkit 202503.1-5
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file content (26 lines) | stat: -rw-r--r-- 993 bytes parent folder | download | duplicates (10)
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CNC([O-])=C([NH+]=C/CC(O)=O)C
C     -2.556678    0.114722    2.210515
N     -1.574462   -0.349138    1.239483
C     -1.904034   -0.457985   -0.155194
O     -3.232642   -0.302238   -0.546195
C     -0.966494   -0.730104   -1.087538
N      0.427199   -0.840257   -0.754990
C      1.092105    0.147352   -0.230092
C      2.561240    0.016689    0.040720
C      3.100486    1.267714    0.656912
O      3.558862    2.298976   -0.156791
O      3.102269    1.404874    1.909590
C     -1.374380   -0.984624   -2.510552
H     -3.439707   -0.558481    2.206157
H     -2.111682    0.114593    3.227998
H     -2.874962    1.148135    1.958357
H     -0.640753   -0.650254    1.597297
H      0.935831   -1.703609   -1.053567
H      0.583052    1.075451    0.012696
H      2.735155   -0.841168    0.725633
H      3.095098   -0.182181   -0.912985
H      3.911867    3.159469    0.244615
H     -2.018310   -1.887864   -2.563522
H     -0.479802   -1.150228   -3.147414
H     -1.929257   -0.109841   -2.911136