summaryrefslogtreecommitdiff
path: root/java/resources/smartsEvaluation/recap.mol
diff options
context:
space:
mode:
Diffstat (limited to 'java/resources/smartsEvaluation/recap.mol')
-rw-r--r--java/resources/smartsEvaluation/recap.mol155
1 files changed, 155 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/recap.mol b/java/resources/smartsEvaluation/recap.mol
new file mode 100644
index 0000000..fb68651
--- /dev/null
+++ b/java/resources/smartsEvaluation/recap.mol
@@ -0,0 +1,155 @@
+recap
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 73 76 0 0 0 0 0 0 0 0 2 V2000
+ 6.5740 -6.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5480 -5.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1953 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5740 -8.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6267 -6.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0073 -5.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3740 -3.4073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0213 -5.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.4407 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.6193 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 20.7480 -4.9907 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 19.8740 -3.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 22.2173 -4.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 21.7740 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.5313 -7.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.7453 -8.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 20.3047 -8.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 20.2667 -10.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.9100 -10.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2713 -9.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8527 -10.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1833 -10.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1833 -12.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7640 -11.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9167 -12.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6760 -13.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5360 -14.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4360 -14.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1953 -15.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1693 -16.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4093 -15.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3573 -10.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3953 -9.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4193 -9.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3307 -7.8407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5833 -10.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0907 -7.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2480 -13.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4260 -12.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6927 -13.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.1240 -13.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.3387 -15.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.8720 -14.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.5433 -15.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.4553 -14.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 21.8120 -12.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 23.6740 -11.8433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 25.1433 -13.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 26.6887 -12.6287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 24.9407 -15.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 26.9673 -11.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 26.2073 -9.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 27.9173 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 26.8787 -6.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 27.6767 -5.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 26.6887 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 28.2340 -3.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 25.4980 -3.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 25.9667 -1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 27.8287 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 28.7407 -1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 24.3073 -3.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.4787 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8573 -1.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.4027 -1.0640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.6313 -1.7480 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.8980 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.3167 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 20.5833 -1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.8213 -2.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.5933 -0.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5407 -10.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5027 -8.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 1 1 0 0 0 0
+ 3 1 1 0 0 0 0
+ 4 1 1 0 0 0 0
+ 5 3 1 0 0 0 0
+ 6 5 1 0 0 0 0
+ 7 6 1 0 0 0 0
+ 8 6 1 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 11 1 0 0 0 0
+ 13 11 1 0 0 0 0
+ 14 11 1 0 0 0 0
+ 15 10 1 0 0 0 0
+ 16 15 2 0 0 0 0
+ 17 15 1 0 0 0 0
+ 18 17 2 0 0 0 0
+ 19 16 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 20 4 1 0 0 0 0
+ 21 20 2 0 0 0 0
+ 22 20 1 0 0 0 0
+ 23 22 2 0 0 0 0
+ 24 21 1 0 0 0 0
+ 25 24 2 0 0 0 0
+ 25 23 1 0 0 0 0
+ 26 25 1 0 0 0 0
+ 27 26 1 0 0 0 0
+ 28 26 2 0 0 0 0
+ 29 28 1 0 0 0 0
+ 30 29 2 0 0 0 0
+ 31 30 1 0 0 0 0
+ 31 27 2 0 0 0 0
+ 32 21 1 0 0 0 0
+ 33 32 1 0 0 0 0
+ 34 33 1 0 0 0 0
+ 35 34 1 0 0 0 0
+ 36 34 2 0 0 0 0
+ 37 35 1 0 0 0 0
+ 38 23 1 0 0 0 0
+ 39 38 1 0 0 0 0
+ 40 39 1 0 0 0 0
+ 41 40 2 0 0 0 0
+ 42 40 1 0 0 0 0
+ 43 42 1 0 0 0 0
+ 44 43 1 0 0 0 0
+ 45 44 1 0 0 0 0
+ 46 18 1 0 0 0 0
+ 47 46 1 0 0 0 0
+ 48 47 1 0 0 0 0
+ 49 48 1 0 0 0 0
+ 50 48 2 0 0 0 0
+ 51 49 1 0 0 0 0
+ 52 51 1 0 0 0 0
+ 53 52 2 0 0 0 0
+ 54 53 1 0 0 0 0
+ 55 54 1 0 0 0 0
+ 56 55 1 0 0 0 0
+ 57 56 1 0 0 0 0
+ 58 56 1 0 0 0 0
+ 59 58 1 0 0 0 0
+ 60 59 1 0 0 0 0
+ 61 60 1 0 0 0 0
+ 61 57 1 0 0 0 0
+ 62 58 2 0 0 0 0
+ 63 9 1 0 0 0 0
+ 64 63 1 0 0 0 0
+ 65 64 1 0 0 0 0
+ 66 65 1 0 0 0 0
+ 67 66 1 0 0 0 0
+ 68 67 1 0 0 0 0
+ 69 68 1 0 0 0 0
+ 70 66 2 0 0 0 0
+ 71 66 2 0 0 0 0
+ 72 19 1 0 0 0 0
+ 73 72 1 0 0 0 0
+M CHG 1 11 1
+M END
generated by cgit v1.2.3 (git 2.25.1) at 2024-04-19 03:22:10 +0000