diff options
| author | David Vorgrimmler <vorgrimmlerdavid@gmx.de> | 2012-04-18 16:13:37 +0200 |
|---|---|---|
| committer | David Vorgrimmler <vorgrimmlerdavid@gmx.de> | 2012-04-18 16:13:37 +0200 |
| commit | 14a217967170df6655d150e2b2cba70dc88a44f2 (patch) | |
| tree | cfd00d4adc2bd1ecd0837e97877d34523f80345b /java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol | |
| parent | 050fd7093fc8eb1a09afc67f381a411d9c124ca3 (diff) | |
| parent | 8f747e0e917fb85395d7e355173ba96d72b8cafa (diff) | |
Merge branch 'pc_unified_from_jl' into development
Diffstat (limited to 'java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol | 35 |
1 files changed, 35 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol b/java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol new file mode 100644 index 0000000..5ccc44d --- /dev/null +++ b/java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol @@ -0,0 +1,35 @@ +{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 15 14 0 0 0 0 0 0 0 0 2 V2000
+ 13.3074 -7.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6151 -7.5367 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2690 -9.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2690 -5.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6536 -9.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3074 -12.1999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6536 -14.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6536 -5.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.3459 -5.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.6921 -7.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 21.3844 -7.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3074 -2.8734 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
+ 14.6536 -0.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.6921 -2.8734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 21.3844 -2.8734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 1 1 0 0 0 0
+ 3 2 1 0 0 0 0
+ 4 2 2 0 0 0 0
+ 5 1 1 0 0 0 0
+ 6 5 1 0 0 0 0
+ 7 6 1 0 0 0 0
+ 8 1 2 0 0 0 0
+ 9 8 1 0 0 0 0
+ 10 9 1 0 0 0 0
+ 11 10 1 0 0 0 0
+ 12 8 1 0 0 0 0
+ 13 12 2 0 0 0 0
+ 14 9 1 0 0 0 0
+ 15 14 1 0 0 0 0
+M CHG 1 12 1
+M END
|