annotate test-data/rdock/1sj0_ligand.sd @ 2:bd50f811878f draft

planemo upload

LIGAND
 OpenBabel03061313403D

 63 67  0  0  1  0  0  0  0  0999 V2000
   31.1720   -0.2380   28.7070 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.0931   -0.3224   29.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.2760   -1.6690   28.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.0203   -2.2068   28.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.0500   -2.3690   28.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8610   -1.9480   27.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9320   -2.9010   27.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1542   -3.9573   27.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7240   -2.5350   27.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0814   -3.2823   26.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3460   -1.1830   27.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1280   -0.8570   26.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0516    0.1675   26.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0045    0.8381   27.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5550   -0.5630   27.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6080    0.4570   28.1910 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.4700    0.4800   28.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6800    1.3800   27.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8675    1.6111   26.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.9320    1.9870   27.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0953    2.6824   26.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.9760    1.6980   28.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1910    2.2510   27.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9000    1.6860   28.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.7830    0.7840   29.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6032    0.5288   29.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.5190    0.2030   29.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3474   -0.4750   30.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.6300   -1.8400   26.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6480   -2.7670   26.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1205   -3.2805   27.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.0730   -3.0500   25.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8424   -3.8019   24.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.4960   -2.3520   24.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.9433   -1.0029   23.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0470   -1.1710   25.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2786   -0.4184   25.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.9110   -2.5720   22.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0020   -3.4000   22.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3997   -4.0684   23.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.8354   -2.7288   22.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.6550   -4.3840   21.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0771   -5.2015   21.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.5750   -4.8437   20.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.8000   -4.0120   20.0540 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4248   -4.9327   19.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.5970   -3.2410   20.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.5570   -3.2640   19.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0729   -4.2549   19.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4559   -3.0304   16.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.4130   -3.8420   17.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9393   -3.6069   16.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.0839   -4.8933   17.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.4340   -3.6740   18.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2956   -4.3392   18.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.8078   -2.6408   18.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$