569 lines
7.3 KiB
Plaintext
569 lines
7.3 KiB
Plaintext
#Made with create_mol.py
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63 atoms
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297 bonds
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Coords
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#ID x y z
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1 0.0 0.0 0.0
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2 0.7348518971806154 0.7348518971806154 0.0
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3 0.7348518971806154 0.0 0.7348518971806154
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4 0.0 0.7348518971806154 0.7348518971806154
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5 1.4697037943612308 0.0 0.0
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6 1.4697037943612308 0.7348518971806154 0.7348518971806154
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7 0.0 1.4697037943612308 0.0
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8 0.7348518971806154 1.4697037943612308 0.7348518971806154
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9 1.4697037943612308 1.4697037943612308 0.0
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10 0.0 0.0 1.4697037943612308
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11 0.7348518971806154 0.7348518971806154 1.4697037943612308
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12 0.7348518971806154 0.0 2.204555691541846
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13 0.0 0.7348518971806154 2.204555691541846
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14 1.4697037943612308 0.0 1.4697037943612308
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15 1.4697037943612308 0.7348518971806154 2.204555691541846
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16 0.0 1.4697037943612308 1.4697037943612308
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17 0.7348518971806154 1.4697037943612308 2.204555691541846
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18 1.4697037943612308 1.4697037943612308 1.4697037943612308
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19 0.0 0.0 2.9394075887224616
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20 0.7348518971806154 0.7348518971806154 2.9394075887224616
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21 0.7348518971806154 0.0 3.674259485903077
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22 0.0 0.7348518971806154 3.674259485903077
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23 1.4697037943612308 0.0 2.9394075887224616
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24 1.4697037943612308 0.7348518971806154 3.674259485903077
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25 0.0 1.4697037943612308 2.9394075887224616
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26 0.7348518971806154 1.4697037943612308 3.674259485903077
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27 1.4697037943612308 1.4697037943612308 2.9394075887224616
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28 0.0 0.0 4.409111383083692
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29 0.7348518971806154 0.7348518971806154 4.409111383083692
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30 0.7348518971806154 0.0 5.143963280264308
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31 0.0 0.7348518971806154 5.143963280264308
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32 1.4697037943612308 0.0 4.409111383083692
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33 1.4697037943612308 0.7348518971806154 5.143963280264308
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34 0.0 1.4697037943612308 4.409111383083692
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35 0.7348518971806154 1.4697037943612308 5.143963280264308
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36 1.4697037943612308 1.4697037943612308 4.409111383083692
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37 0.0 0.0 5.878815177444923
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38 0.7348518971806154 0.7348518971806154 5.878815177444923
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39 0.7348518971806154 0.0 6.613667074625538
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40 0.0 0.7348518971806154 6.613667074625538
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41 1.4697037943612308 0.0 5.878815177444923
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42 1.4697037943612308 0.7348518971806154 6.613667074625538
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43 0.0 1.4697037943612308 5.878815177444923
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44 0.7348518971806154 1.4697037943612308 6.613667074625538
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45 1.4697037943612308 1.4697037943612308 5.878815177444923
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46 0.0 0.0 7.348518971806154
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47 0.7348518971806154 0.7348518971806154 7.348518971806154
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48 0.7348518971806154 0.0 8.08337086898677
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49 0.0 0.7348518971806154 8.08337086898677
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50 1.4697037943612308 0.0 7.348518971806154
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51 1.4697037943612308 0.7348518971806154 8.08337086898677
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52 0.0 1.4697037943612308 7.348518971806154
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53 0.7348518971806154 1.4697037943612308 8.08337086898677
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54 1.4697037943612308 1.4697037943612308 7.348518971806154
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55 0.0 0.0 8.818222766167384
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56 0.7348518971806154 0.7348518971806154 8.818222766167384
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57 0.7348518971806154 0.0 9.553074663348
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58 0.0 0.7348518971806154 9.553074663348
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59 1.4697037943612308 0.0 8.818222766167384
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60 1.4697037943612308 0.7348518971806154 9.553074663348
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61 0.0 1.4697037943612308 8.818222766167384
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62 0.7348518971806154 1.4697037943612308 9.553074663348
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63 1.4697037943612308 1.4697037943612308 8.818222766167384
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Types
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#ID type
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1 1
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2 1
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3 1
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4 1
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5 1
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6 1
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7 1
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8 1
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9 1
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10 1
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11 1
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12 1
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13 1
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14 1
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15 1
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16 1
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17 1
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18 1
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19 1
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20 1
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21 1
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22 1
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23 1
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24 1
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25 1
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26 1
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27 1
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28 1
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29 1
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30 1
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31 1
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32 1
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33 1
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34 1
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35 1
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36 1
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37 1
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38 1
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39 1
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40 1
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41 1
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42 1
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43 1
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44 1
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45 1
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46 1
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47 1
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48 1
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49 1
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50 1
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51 1
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52 1
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53 1
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54 1
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55 1
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56 1
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57 1
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58 1
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59 1
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60 1
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61 1
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62 1
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63 1
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Diameters
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#ID diameter
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1 1
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2 1
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3 1
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4 1
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5 1
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6 1
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7 1
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8 1
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9 1
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10 1
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11 1
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12 1
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13 1
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14 1
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15 1
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16 1
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17 1
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18 1
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19 1
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20 1
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21 1
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22 1
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23 1
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24 1
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25 1
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26 1
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27 1
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28 1
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29 1
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30 1
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31 1
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32 1
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33 1
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34 1
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35 1
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36 1
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37 1
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38 1
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39 1
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40 1
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41 1
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42 1
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43 1
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44 1
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45 1
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46 1
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47 1
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48 1
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49 1
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50 1
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51 1
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52 1
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53 1
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54 1
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55 1
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56 1
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57 1
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58 1
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59 1
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60 1
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61 1
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62 1
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63 1
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Masses
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#ID mass
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1 1
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2 1
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3 1
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4 1
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5 1
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6 1
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7 1
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8 1
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9 1
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10 1
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11 1
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12 1
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13 1
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14 1
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15 1
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16 1
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17 1
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18 1
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19 1
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20 1
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21 1
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22 1
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23 1
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24 1
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25 1
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26 1
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27 1
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28 1
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29 1
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30 1
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31 1
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32 1
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33 1
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34 1
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35 1
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36 1
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37 1
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38 1
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39 1
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40 1
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41 1
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42 1
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43 1
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44 1
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45 1
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46 1
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47 1
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48 1
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49 1
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50 1
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51 1
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52 1
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53 1
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54 1
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55 1
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56 1
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57 1
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58 1
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59 1
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60 1
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61 1
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62 1
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63 1
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Bonds
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#ID type atom1 atom2
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1 1 1 2
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2 1 1 3
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3 1 1 4
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4 1 1 5
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5 1 1 7
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6 1 1 10
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7 1 2 3
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8 1 2 4
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9 1 2 5
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10 1 2 6
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11 1 2 7
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12 1 2 8
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13 1 2 9
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14 1 2 11
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15 1 3 4
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16 1 3 5
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17 1 3 6
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18 1 3 8
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19 1 3 10
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20 1 3 11
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21 1 3 12
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22 1 3 14
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23 1 4 6
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24 1 4 7
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25 1 4 8
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26 1 4 10
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27 1 4 11
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28 1 4 13
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29 1 4 16
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30 1 5 6
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31 1 5 9
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32 1 5 14
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33 1 6 8
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34 1 6 9
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35 1 6 11
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36 1 6 14
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37 1 6 18
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38 1 7 8
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39 1 7 9
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40 1 7 16
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41 1 8 9
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42 1 8 11
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43 1 8 16
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44 1 8 17
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45 1 8 18
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46 1 9 18
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47 1 10 11
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48 1 10 12
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49 1 10 13
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50 1 10 14
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51 1 10 16
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52 1 10 19
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53 1 11 12
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54 1 11 13
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55 1 11 14
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56 1 11 15
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57 1 11 16
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58 1 11 17
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59 1 11 18
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60 1 12 13
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61 1 12 14
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62 1 12 15
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63 1 12 17
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64 1 12 19
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65 1 12 20
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66 1 12 21
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67 1 12 23
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68 1 13 15
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69 1 13 16
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70 1 13 17
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71 1 13 19
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72 1 13 20
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73 1 13 22
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74 1 13 25
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75 1 14 15
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76 1 14 18
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77 1 14 23
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78 1 15 17
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79 1 15 18
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80 1 15 20
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81 1 15 23
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82 1 15 27
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83 1 16 17
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84 1 16 18
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85 1 16 25
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86 1 17 18
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87 1 17 20
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88 1 17 25
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89 1 17 27
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90 1 18 27
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91 1 19 20
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92 1 19 21
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93 1 19 22
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94 1 19 23
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95 1 19 25
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96 1 19 28
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97 1 20 21
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98 1 20 22
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99 1 20 23
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100 1 20 24
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101 1 20 25
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102 1 20 26
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103 1 20 27
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104 1 20 29
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105 1 21 22
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106 1 21 23
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107 1 21 24
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108 1 21 26
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109 1 21 28
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110 1 21 29
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111 1 21 30
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112 1 21 32
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113 1 22 24
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114 1 22 25
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115 1 22 26
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116 1 22 28
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117 1 22 29
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118 1 22 34
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119 1 23 24
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120 1 23 27
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121 1 23 32
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122 1 24 26
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123 1 24 27
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124 1 24 29
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125 1 24 32
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126 1 24 36
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127 1 25 26
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128 1 25 27
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129 1 25 34
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130 1 26 27
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131 1 26 29
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132 1 26 34
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133 1 26 35
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134 1 26 36
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135 1 27 36
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136 1 28 29
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137 1 28 30
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138 1 28 31
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139 1 28 32
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140 1 28 34
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141 1 28 37
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142 1 29 30
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143 1 29 31
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144 1 29 32
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145 1 29 33
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146 1 29 34
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147 1 29 35
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148 1 29 36
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149 1 29 38
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150 1 30 31
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151 1 30 32
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152 1 30 33
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153 1 30 35
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154 1 30 37
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155 1 30 38
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156 1 30 41
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157 1 31 33
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158 1 31 34
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159 1 31 35
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160 1 31 37
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161 1 31 38
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162 1 31 40
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163 1 31 43
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164 1 32 33
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165 1 32 36
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166 1 32 41
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167 1 33 35
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168 1 33 36
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169 1 33 38
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170 1 33 41
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171 1 33 42
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172 1 33 45
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173 1 34 35
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174 1 34 36
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175 1 34 43
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176 1 35 36
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177 1 35 38
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178 1 35 43
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179 1 35 45
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180 1 36 45
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181 1 37 38
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182 1 37 39
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183 1 37 40
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184 1 37 41
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185 1 37 43
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186 1 37 46
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187 1 38 39
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188 1 38 40
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189 1 38 41
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190 1 38 42
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191 1 38 43
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192 1 38 44
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193 1 38 45
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194 1 38 47
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195 1 39 40
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196 1 39 41
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197 1 39 42
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198 1 39 44
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199 1 39 46
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200 1 39 47
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201 1 39 50
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202 1 40 42
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203 1 40 43
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204 1 40 44
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205 1 40 46
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206 1 40 47
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207 1 40 52
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208 1 41 42
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209 1 41 45
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210 1 41 50
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211 1 42 44
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212 1 42 45
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213 1 42 47
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214 1 42 50
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215 1 42 51
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216 1 42 54
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217 1 43 44
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218 1 43 45
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219 1 43 52
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220 1 44 45
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221 1 44 47
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222 1 44 52
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223 1 44 53
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224 1 44 54
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225 1 45 54
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226 1 46 47
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227 1 46 48
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228 1 46 49
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229 1 46 50
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230 1 46 52
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231 1 46 55
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232 1 47 48
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233 1 47 49
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234 1 47 50
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235 1 47 51
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236 1 47 52
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237 1 47 53
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238 1 47 54
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239 1 47 56
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240 1 48 49
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241 1 48 50
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242 1 48 51
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243 1 48 53
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244 1 48 55
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245 1 48 56
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246 1 48 57
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247 1 48 59
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248 1 49 51
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249 1 49 52
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250 1 49 53
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251 1 49 55
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252 1 49 56
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253 1 49 58
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254 1 49 61
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255 1 50 51
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256 1 50 54
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257 1 50 59
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258 1 51 53
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259 1 51 54
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260 1 51 56
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261 1 51 59
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262 1 51 63
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263 1 52 53
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264 1 52 54
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265 1 52 61
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266 1 53 54
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267 1 53 56
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268 1 53 61
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269 1 53 62
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270 1 53 63
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271 1 54 63
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272 1 55 56
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273 1 55 57
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274 1 55 58
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275 1 55 59
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276 1 55 61
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277 1 56 57
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278 1 56 58
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279 1 56 59
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280 1 56 60
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281 1 56 61
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282 1 56 62
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283 1 56 63
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284 1 57 58
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285 1 57 59
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286 1 57 60
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287 1 57 62
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288 1 58 60
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289 1 58 61
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290 1 58 62
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291 1 59 60
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292 1 59 63
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293 1 60 62
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294 1 60 63
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295 1 61 62
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296 1 61 63
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297 1 62 63
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