forked from enviPath/enviPy
162 lines
7.0 KiB
Plaintext
162 lines
7.0 KiB
Plaintext
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Ketcher 04131617572D 1 1.00000 0.00000 0
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76 71 0 1 0 999 V2000
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14.2771 -3.2353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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15.1345 -3.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.9917 -3.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.8487 -3.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.7060 -3.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1
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18.5632 -3.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.4203 -3.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.2776 -3.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.1348 -3.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.9920 -3.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22.8493 -3.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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23.7064 -3.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.2633 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.9634 0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.9195 -0.2051 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0
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16.6193 0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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17.5754 0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.2754 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.3631 1.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.0631 2.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.8069 3.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.5067 3.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.2506 4.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.9504 5.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.8507 3.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.1508 2.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.1948 2.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 1 0
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13.3709 1.5265 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0
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12.5387 2.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.8387 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.8826 2.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.1826 1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.9387 3.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.9824 4.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.7262 5.0878 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
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12.2824 3.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.1348 -2.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.2776 -1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.0214 -0.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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23.7064 -4.7198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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15.9917 -2.2454 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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18.0191 1.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.7191 2.5945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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19.6751 2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.3749 3.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.3311 2.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22.0309 3.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22.9869 3.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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23.6868 3.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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24.6430 3.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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25.3428 4.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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26.2988 4.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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26.9989 4.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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27.9549 4.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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28.6548 5.2567 0.0000 Q 0 0 0 0 0 0 0 0 0 0 0 0
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21.7747 4.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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25.0866 5.3255 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0
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26.7426 5.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3914 0.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3474 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.6036 -0.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.9038 -1.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.9478 -1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.6916 -0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.5598 -1.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.8160 -2.1683 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
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12.7720 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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28.6082 1.9478 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0
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25.1927 0.7845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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25.1184 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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25.9758 -1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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26.7094 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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27.5667 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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28.4242 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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29.2816 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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30.1389 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0 0 0
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2 3 1 0 0 0
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3 4 1 0 0 0
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4 5 1 4 0 0
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5 6 1 0 0 0
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7 8 1 0 0 0
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8 9 1 0 0 0
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9 10 1 0 0 0
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10 11 2 0 0 0
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11 12 1 0 0 0
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13 14 1 0 0 0
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14 15 8 0 0 0
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15 16 1 0 0 0
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16 17 1 0 0 0
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17 18 1 0 0 0
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16 19 1 0 0 0
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19 20 1 0 0 0
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20 21 1 0 0 0
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21 22 1 0 0 0
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22 23 1 0 0 0
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23 24 1 0 0 0
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21 25 1 0 0 0
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25 26 1 0 0 0
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26 27 1 0 0 0
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27 28 1 0 0 0
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28 29 1 0 0 0
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29 30 1 0 0 0
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30 31 4 0 0 0
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31 32 1 0 0 0
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27 33 1 6 0 0
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33 34 1 0 0 0
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34 35 3 0 0 0
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29 36 1 0 0 0
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9 37 1 1 0 0
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37 38 1 0 0 0
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38 39 3 0 0 0
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12 40 1 6 0 0
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3 41 1 0 0 0
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7 6 1 0 0 0
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20 42 1 0 0 0
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42 43 2 3 0 0
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43 44 1 0 2 0
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44 45 8 0 0 0
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45 46 1 0 1 0
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46 47 4 0 0 0
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47 48 1 0 0 -1
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48 49 5 0 0 0
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49 50 1 0 0 4
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50 51 6 0 0 0
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51 52 1 0 0 8
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52 53 7 0 0 0
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53 54 1 0 0 0
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54 55 1 0 0 0
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47 56 1 0 0 0
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51 57 1 0 0 0
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53 58 1 0 0 0
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59 60 4 0 0 0
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60 61 4 0 0 0
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61 62 4 0 0 0
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62 63 4 0 0 0
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63 64 4 0 0 0
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64 59 4 0 0 0
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61 65 1 6 0 0
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65 66 1 1 0 0
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66 67 1 1 0 0
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70 71 5 0 0 0
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71 72 1 0 0 0
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72 73 6 0 0 0
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73 74 1 0 0 12
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74 75 7 0 0 0
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75 76 1 0 0 0
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A 58
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ACH
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M CHG 2 7 -3 25 2
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M ISO 1 19 13
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M RAD 1 22 1
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M RBC 1 31 -2
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M SUB 1 17 -2
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M UNS 1 4 1
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M ALS 28 3 F Sg Bh Pr
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M END
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