forked from enviPath/enviPy
175 lines
6.8 KiB
Plaintext
175 lines
6.8 KiB
Plaintext
$RXN
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2 1 0
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$MOL
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Ketcher 04131617372D 1 1.00000 0.00000 0
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6 6 0 1 0 999 V2000
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0.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0
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2 3 2 0 0 0
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3 4 1 0 0 0
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4 5 2 0 0 0
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5 6 1 0 0 0
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6 1 2 0 0 0
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M END
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$MOL
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Ketcher 04131617372D 1 1.00000 0.00000 0
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43 42 0 1 0 999 V2000
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3.7320 -2.0002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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4.5981 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4641 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3301 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0
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7.1962 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 1
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8.0622 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0
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8.9282 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
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9.7943 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0
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10.6603 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0
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11.5264 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
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12.3925 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.2584 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.1245 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.9905 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.8566 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.7226 -2.5001 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0
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17.5886 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.4547 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.3207 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.1867 -2.5001 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
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17.5886 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.4547 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.4547 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.3207 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.3207 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.1867 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.5886 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.7226 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.8566 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 1 0
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14.9905 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.1245 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.2584 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.3925 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.5264 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.8566 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.9905 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.9905 3.5001 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
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14.1245 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.6603 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.7943 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.7943 0.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.2584 -3.5001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.4641 -1.0001 0.0000 F 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 0 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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12 13 1 0 0 0
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13 14 1 0 0 0
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14 15 1 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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18 19 1 0 0 0
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19 20 1 0 0 0
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17 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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24 25 1 0 0 0
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25 26 1 0 0 0
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23 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 1 0 0 0
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31 32 1 0 0 0
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32 33 1 0 0 0
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33 34 1 0 0 0
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29 35 1 6 0 0
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35 36 1 0 0 0
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36 37 1 0 0 0
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31 38 1 0 0 0
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9 39 1 1 0 0
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39 40 1 0 0 0
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40 41 1 0 0 0
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12 42 1 6 0 0
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3 43 1 0 0 0
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7 6 1 0 0 0
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M CHG 1 27 2
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M ISO 1 21 13
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M RAD 1 24 1
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M RGP 2 20 2 37 1
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M RBC 1 33 -2
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M SUB 1 18 -2
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M UNS 1 4 1
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M STY 1 1 DAT
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M SLB 1 1 1
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M SAL 1 1 9
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M SDT 1 Purity
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M SDD 1 -1.9546 -2.1107 DR ALL 1 0
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M SED 1 Purity = 50%
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M END
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$MOL
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Ketcher 04131617372D 1 1.00000 0.00000 0
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19 18 0 1 0 999 V2000
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26.1867 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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27.0527 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0
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27.9187 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
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28.7847 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0
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29.6509 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
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30.5169 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0
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31.3829 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0
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32.2489 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
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33.1150 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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33.9811 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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34.8471 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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35.7131 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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36.5792 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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37.4452 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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38.3112 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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39.1772 -0.7500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0
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31.3829 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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34.8471 0.7500 0.0000 X 0 0 0 0 0 0 0 0 0 0 0 0
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36.5792 0.7500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0
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2 3 2 3 0 0
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3 4 1 0 2 0
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4 5 8 0 0 0
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5 6 1 0 1 0
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6 7 4 0 0 0
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7 8 1 0 0 -1
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8 9 5 0 0 0
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9 10 1 0 0 4
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10 11 6 0 0 0
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11 12 1 0 0 8
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12 13 7 0 0 0
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13 14 1 0 0 0
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14 15 1 0 0 0
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15 16 1 0 0 0
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7 17 1 0 0 0
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11 18 1 0 0 0
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13 19 1 0 0 0
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A 17
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CYC
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M ALS 16 4 T C Si Ge As
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M ALS 19 4 F B C N P
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M END
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