42 lines
2.4 KiB
Plaintext
42 lines
2.4 KiB
Plaintext
COMPND NSC7810
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REMARK 3 active torsions:
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REMARK status: ('A' for Active; 'I' for Inactive)
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REMARK 1 A between atoms: A7_7 and C22_23
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REMARK 2 A between atoms: A9_9 and A11_11
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REMARK 3 A between atoms: A17_17 and C21_21
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ROOT
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ATOM 1 A1 INH I 1.054 3.021 1.101 0.00 0.00 0.002 A
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ATOM 2 A2 INH I 1.150 1.704 0.764 0.00 0.00 0.012 A
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ATOM 3 A3 INH I -0.006 0.975 0.431 0.00 0.00 -0.024 A
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ATOM 4 A4 INH I 0.070 -0.385 0.081 0.00 0.00 0.012 A
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ATOM 5 A5 INH I -1.062 -1.073 -0.238 0.00 0.00 0.002 A
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ATOM 6 A6 INH I -2.306 -0.456 -0.226 0.00 0.00 0.019 A
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ATOM 7 A7 INH I -2.426 0.885 0.114 0.00 0.00 0.052 A
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ATOM 8 A8 INH I -1.265 1.621 0.449 0.00 0.00 0.002 A
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ATOM 9 A9 INH I -1.339 2.986 0.801 0.00 0.00 -0.013 A
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ATOM 10 A10 INH I -0.176 3.667 1.128 0.00 0.00 0.013 A
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ENDROOT
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BRANCH 9 11
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ATOM 11 A11 INH I -2.644 3.682 0.827 0.00 0.00 -0.013 A
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ATOM 12 A16 INH I -3.007 4.557 -0.220 0.00 0.00 0.002 A
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ATOM 13 A12 INH I -3.522 3.485 1.882 0.00 0.00 0.013 A
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ATOM 14 A15 INH I -4.262 5.209 -0.177 0.00 0.00 -0.024 A
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ATOM 15 A17 INH I -2.144 4.784 -1.319 0.00 0.00 0.052 A
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ATOM 16 A14 INH I -5.122 4.981 0.910 0.00 0.00 0.012 A
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ATOM 17 A20 INH I -4.627 6.077 -1.222 0.00 0.00 0.012 A
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ATOM 18 A13 INH I -4.749 4.135 1.912 0.00 0.00 0.002 A
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ATOM 19 A19 INH I -3.777 6.285 -2.267 0.00 0.00 0.002 A
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ATOM 20 A18 INH I -2.543 5.650 -2.328 0.00 0.00 0.019 A
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BRANCH 15 21
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ATOM 21 C21 INH I -0.834 4.113 -1.388 0.00 0.00 0.210 C
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ATOM 22 O1 INH I -0.774 2.915 -1.581 0.00 0.00 -0.644 OA
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ATOM 23 O3 INH I 0.298 4.828 -1.237 0.00 0.00 -0.644 OA
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ENDBRANCH 15 21
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ENDBRANCH 9 11
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BRANCH 7 24
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ATOM 24 C22 INH I -3.749 1.535 0.125 0.00 0.00 0.210 C
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ATOM 25 O2 INH I -4.019 2.378 -0.708 0.00 0.00 -0.644 OA
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ATOM 26 O4 INH I -4.659 1.196 1.059 0.00 0.00 -0.644 OA
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ENDBRANCH 7 24
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TORSDOF 3
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