diff options
Diffstat (limited to 'java/resources/smartsEvaluation/actinides.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/actinides.mol | 53 |
1 files changed, 53 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/actinides.mol b/java/resources/smartsEvaluation/actinides.mol new file mode 100644 index 0000000..a92d50f --- /dev/null +++ b/java/resources/smartsEvaluation/actinides.mol @@ -0,0 +1,53 @@ +actinides
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 21 26 0 0 0 0 0 0 0 0 2 V2000
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+ 17.8648 -3.2578 0.0000 Np 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9341 -3.4481 0.0000 Ac 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9341 -4.5662 0.0000 Am 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1165 -5.6922 0.0000 Md 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8056 -5.6922 0.0000 No 0 5 0 0 0 0 0 0 0 0 0 0
+ 12.8056 -4.5662 0.0000 Cm 0 5 0 0 0 0 0 0 0 0 0 0
+ 12.9959 -3.4481 0.0000 Th 0 5 0 0 0 0 0 0 0 0 0 0
+ 14.6770 -3.4481 0.0000 Pa 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.8673 -4.5662 0.0000 Bk 0 5 0 0 0 0 0 0 0 0 0 0
+ 14.8673 -5.5099 0.0000 Lr 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.3660 -3.4481 0.0000 U 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.1757 -4.3838 0.0000 Cf 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.0472 -4.3838 0.0000 Es 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.5459 -3.0675 0.0000 Pu 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.7363 -4.3838 0.0000 Fm 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5532 -2.5937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 20.7043 -1.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 20.9759 -5.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.8673 -1.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.3854 -7.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 6 -1 7 -1 8 -1 10 -1
+M END
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