blob: d31160ecb091c09844db5098ddaf57d8062073d3 (
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test1
-ISIS- 2D
Used JOELib chemistry kernel (expert systems) ID is 715333816
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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
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M END
> <ID> (1111)
1111
> <Descriptor 1> (1111)
123
$$$$
test2
TestMolecule 2
16 18 0 0 0 0 0 0 0 0 1 V2000
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8.3151 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0852 -2.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3151 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0852 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9851 -4.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5535 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5999 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7919 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5535 -2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7467 -4.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7919 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5535 -6.5351 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
12.0388 -5.3472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <ID> (1111)
1111
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123
$$$$
test3
TestMolecule 3
26 27 0 0 0 0 0 0 0 0 1 V2000
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11.6481 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4585 -9.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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$$$$
phenanzone
-ISIS- 3D
26 27 0 0 0 0 0 0 0 0 1 V2000
0.0250 1.3500 -0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -0.0120 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2640 -0.4070 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 0.7460 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3090 1.8170 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2500 0.7680 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 2.1790 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 -0.9190 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 5.7950 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8330 4.9810 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 3.6620 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 3.1530 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4320 3.9740 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 5.2920 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
$$$$
antipyrin
-ISIS- 3D
26 27 0 0 0 0 0 0 0 0 1 V2000
-0.0170 1.3940 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 -0.0040 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0710 2.1740 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4860 -0.7130 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5040 -0.6870 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 3.5310 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3930 1.8070 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6580 3.5220 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4680 4.7590 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 -2.7710 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8810 -0.1850 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0140 2.6830 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 1.2090 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3220 1.2100 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3290 4.7570 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
$$$$
|
