From 3cd136861c68b8c24cc653c903c620d55be4b294 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 2 Apr 2012 09:18:14 +0200 Subject: Remove PC descriptor --- java/resources/smartsEvaluation/recap.mol | 155 ------------------------------ 1 file changed, 155 deletions(-) delete mode 100644 java/resources/smartsEvaluation/recap.mol (limited to 'java/resources/smartsEvaluation/recap.mol') diff --git a/java/resources/smartsEvaluation/recap.mol b/java/resources/smartsEvaluation/recap.mol deleted file mode 100644 index fb68651..0000000 --- a/java/resources/smartsEvaluation/recap.mol +++ /dev/null @@ -1,155 +0,0 @@ -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 -- cgit v1.2.3