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molecule.xtbtopo.mol
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54 lines (53 loc) · 2.27 KB
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xtb: 6.6.0 (conda-forge)
09032318023D
24 25 0 0 0 999 V2000
1.0024 -0.1562 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5292 -0.1161 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0013 1.2747 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 1.4291 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3421 0.6690 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2392 -0.4004 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 -0.4066 -2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8369 -1.6949 -1.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6810 -1.9578 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1650 -3.0826 0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0207 -1.0842 0.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 0.6065 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6189 0.0335 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6194 -1.1354 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0405 1.3765 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3436 2.0560 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 0.9989 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6346 2.4850 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3228 0.2360 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 1.3743 -2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8575 0.5638 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5668 -1.1772 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 -0.6437 -3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6129 -3.5747 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 23 1 0 0 0 0
10 24 1 0 0 0 0
M END