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/multiple.mol | 296 -------------------------------------------- 1 file changed, 296 deletions(-) delete mode 100644 java/resources/multiple.mol (limited to 'java/resources/multiple.mol') diff --git a/java/resources/multiple.mol b/java/resources/multiple.mol deleted file mode 100644 index d31160e..0000000 --- a/java/resources/multiple.mol +++ /dev/null @@ -1,296 +0,0 @@ -test1 - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 26 27 0 0 0 0 0 0 0 0 1 V2000 - 10.8454 -4.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6570 -4.2790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8454 -6.5298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0538 -8.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6570 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6570 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6570 -9.3566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8475 -8.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8454 -9.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2803 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0649 -7.6730 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4507 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8454 -11.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0538 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8454 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8475 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8766 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0158 -9.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2221 -9.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0158 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7061 -7.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8766 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4105 -9.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5178 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7061 -5.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5178 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 6 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 4 1 0 0 0 0 - 8 4 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 16 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 5 2 0 0 0 0 - 13 9 2 0 0 0 0 - 14 6 2 0 0 0 0 - 15 5 1 0 0 0 0 - 16 14 1 0 0 0 0 - 17 11 1 0 0 0 0 - 18 9 1 0 0 0 0 - 19 18 1 0 0 0 0 - 20 15 1 0 0 0 0 - 21 17 1 0 0 0 0 - 22 17 2 0 0 0 0 - 23 19 1 0 0 0 0 - 24 21 2 0 0 0 0 - 25 22 1 0 0 0 0 - 26 25 2 0 0 0 0 - 10 8 1 0 0 0 0 - 26 24 1 0 0 0 0 -M END -> (1111) -1111 - -> (1111) -123 - -$$$$ -test2 - TestMolecule 2 - - 16 18 0 0 0 0 0 0 0 0 1 V2000 - 5.8468 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5999 -2.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8468 -4.7659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3151 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0852 -2.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3151 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0852 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9851 -4.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5535 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5999 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7919 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5535 -2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7467 -4.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7919 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5535 -6.5351 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0388 -5.3472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 7 1 0 0 0 0 - 5 1 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 2 1 0 0 0 0 - 9 4 1 0 0 0 0 - 10 3 1 0 0 0 0 - 11 9 2 0 0 0 0 - 12 6 1 0 0 0 0 - 13 8 2 0 0 0 0 - 14 12 2 0 0 0 0 - 15 9 1 0 0 0 0 - 16 11 1 0 0 0 0 - 8 10 1 0 0 0 0 - 6 4 2 0 0 0 0 - 14 11 1 0 0 0 0 -M END -> (1111) -1111 - -> (1111) -123 - -$$$$ -test3 - TestMolecule 3 - - 26 27 0 0 0 0 0 0 0 0 1 V2000 - 8.0184 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2232 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8059 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0184 -4.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4585 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5858 -7.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8059 -4.1181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2232 -8.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5858 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3810 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5858 -4.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8059 -2.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4585 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6481 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4585 -9.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0184 -9.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3810 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1837 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3810 -4.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0184 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6481 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8759 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4585 -10.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0184 -10.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8759 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2232 -11.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 4 1 0 0 0 0 - 8 2 1 0 0 0 0 - 9 6 1 0 0 0 0 - 10 6 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 7 1 0 0 0 0 - 13 5 2 0 0 0 0 - 14 5 1 0 0 0 0 - 15 8 1 0 0 0 0 - 16 8 1 0 0 0 0 - 17 9 1 0 0 0 0 - 18 10 1 0 0 0 0 - 19 11 1 0 0 0 0 - 20 12 1 0 0 0 0 - 21 13 1 0 0 0 0 - 22 14 2 0 0 0 0 - 23 15 1 0 0 0 0 - 24 16 1 0 0 0 0 - 25 22 1 0 0 0 0 - 26 24 1 0 0 0 0 - 26 23 1 0 0 0 0 - 25 21 2 0 0 0 0 -M END -> (1111) -1111 - -> (1111) -123 - -$$$$ -phenanzone - -ISIS- 3D - - 26 27 0 0 0 0 0 0 0 0 1 V2000 - 0.0250 1.3500 -0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0280 -0.0120 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2640 -0.4070 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0740 0.7460 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3090 1.8170 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2500 0.7680 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1250 2.1790 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1500 -0.9190 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5430 5.7950 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8330 4.9810 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4250 3.6620 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7230 3.1530 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4320 3.9740 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8430 5.2920 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5800 -1.4250 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9900 1.5400 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3480 2.8750 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8910 2.7360 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8520 -1.9540 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9570 -0.6600 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4930 -0.7990 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8590 6.8280 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3800 5.3780 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6530 3.0260 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8870 3.5810 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6180 5.9310 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 7 1 0 0 0 0 - 1 2 4 0 0 0 0 - 1 5 4 0 0 0 0 - 2 8 1 0 0 0 0 - 2 3 4 0 0 0 0 - 3 15 1 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 4 6 2 0 0 0 0 - 5 12 4 0 0 0 0 - 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0.0400 -2.7710 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8810 -0.1850 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8800 -0.1390 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0140 2.6830 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8400 1.2090 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3220 1.2100 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2710 4.3920 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8450 -2.6450 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9110 -2.6000 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8680 5.6500 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3290 4.7570 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8100 4.7580 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0550 -3.8510 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 4 0 0 0 0 - 1 4 4 0 0 0 0 - 1 3 4 0 0 0 0 - 2 5 4 0 0 0 0 - 2 6 4 0 0 0 0 - 3 8 1 0 0 0 0 - 3 7 4 0 0 0 0 - 4 9 4 0 0 0 0 - 4 10 2 0 0 0 0 - 5 15 1 0 0 0 0 - 5 11 4 0 0 0 0 - 6 16 1 0 0 0 0 - 6 12 4 0 0 0 0 - 7 13 1 0 0 0 0 - 7 9 4 0 0 0 0 - 8 18 1 0 0 0 0 - 8 17 1 0 0 0 0 - 8 19 1 0 0 0 0 - 9 20 1 0 0 0 0 - 11 21 1 0 0 0 0 - 11 14 4 0 0 0 0 - 12 22 1 0 0 0 0 - 12 14 4 0 0 0 0 - 13 24 1 0 0 0 0 - 13 23 1 0 0 0 0 - 13 25 1 0 0 0 0 - 14 26 1 0 0 0 0 -M END - -$$$$ \ No newline at end of file -- cgit v1.2.3