443 lines
18 KiB
Plaintext
443 lines
18 KiB
Plaintext
LAMMPS data file for phen3_cff97
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23 atoms
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23 bonds
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39 angles
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54 dihedrals
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19 impropers
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7 atom types
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9 bond types
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16 angle types
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19 dihedral types
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12 improper types
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-0.483345032 3.619415522 xlo xhi
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-5.980008125 2.346019268 ylo yhi
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-2.715474367 0.916701555 zlo zhi
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Masses
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1 14.006700
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2 1.007970
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3 12.011150
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4 1.007970
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5 12.011150
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6 15.999400
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7 12.011150
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Nonbond Coeffs
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1 0.0650000000 3.2620000000
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2 0.0130000000 1.0980000000
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3 0.0540000000 4.0100000000
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4 0.0200000000 2.9950000000
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5 0.1200000000 3.9080000000
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6 0.1670000000 3.5960000000
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7 0.0640000000 4.0100000000
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Bond Coeffs
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1 1.5185 293.1700 -603.7882 629.6900
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2 1.0119 448.6300 -963.1917 1248.4000
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3 1.1010 341.0000 -691.8900 844.6000
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4 1.5483 253.0800 -449.0300 457.3200
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5 1.5330 299.6700 -501.7700 679.8100
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6 1.2339 711.3500 -1543.9000 1858.6000
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7 1.5010 321.9021 -521.8208 572.1628
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8 1.4314 356.0904 -627.6179 1327.6345
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9 1.0862 377.7644 -803.4526 894.3173
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Angle Coeffs
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1 110.5100 49.2170 -12.2153 -18.9667
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2 106.1100 45.3280 -14.0474 1.9350
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3 105.8500 72.2630 -28.1923 0.0000
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4 0.0000 0.0000 0.0000 0.0000
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5 112.1300 66.4520 4.8694 37.7860
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6 109.6700 37.9190 -7.3877 -8.0694
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7 110.7700 41.4530 -10.6040 5.1290
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8 104.4900 31.3750 -4.4023 -6.5271
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9 115.0600 59.0960 -15.1430 -12.9820
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10 130.0100 111.2900 -52.3390 -28.1070
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11 108.4000 43.9594 -8.3924 -9.3379
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12 107.6600 39.6410 -12.9210 -2.4318
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13 111.0000 44.3234 -9.4454 0.0000
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14 120.0500 44.7148 -22.7352 0.0000
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15 118.9000 61.0226 -34.9931 0.0000
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16 117.9400 35.1558 -12.4682 0.0000
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Dihedral Coeffs
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1 -0.2458 0.0000 -0.2789 0.0000 -0.0294 0.0000
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2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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3 -0.8792 0.0000 -0.5978 0.0000 -0.3242 0.0000
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4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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5 -2.5999 0.0000 1.0488 0.0000 -0.2089 0.0000
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6 1.7311 0.0000 1.8510 0.0000 -0.1933 0.0000
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7 -0.2179 0.0000 -0.4127 0.0000 -0.1252 0.0000
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8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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9 -0.2432 0.0000 0.0617 0.0000 -0.1383 0.0000
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10 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000
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11 -1.2767 0.0000 0.5949 0.0000 0.2379 0.0000
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12 0.0972 0.0000 0.0722 0.0000 -0.2581 0.0000
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13 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000
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14 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000
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15 0.0000 0.0000 1.5590 0.0000 0.0000 0.0000
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16 0.0000 0.0000 4.4072 0.0000 0.0000 0.0000
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17 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000
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18 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000
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19 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000
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Improper Coeffs
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1 44.1500 0.0000
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2 6.9644 0.0000
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3 7.6012 0.0000
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4 0.0000 0.0000
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5 0.0000 0.0000
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6 0.0000 0.0000
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7 0.0000 0.0000
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8 0.0000 0.0000
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9 0.0000 0.0000
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10 0.0000 0.0000
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11 0.0000 0.0000
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12 0.0000 0.0000
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BondBond Coeffs
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1 8.6951 1.0119 1.5185
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2 2.8266 1.0119 1.0119
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3 -1.4797 1.5185 1.1010
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4 0.0000 1.5185 1.5483
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5 16.4280 1.5185 1.5330
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6 -1.1701 1.1010 1.5483
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7 3.3872 1.5330 1.1010
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8 16.4650 1.5330 1.5483
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9 57.8750 1.5483 1.2339
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10 166.5900 1.2339 1.2339
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11 0.0000 1.5330 1.5010
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12 5.3316 1.1010 1.1010
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13 2.9168 1.1010 1.5010
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14 12.0676 1.5010 1.4314
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15 68.2856 1.4314 1.4314
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16 1.0795 1.0862 1.4314
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BondAngle Coeffs
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1 6.2182 27.8810 1.0119 1.5185
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2 10.1080 10.1080 1.0119 1.0119
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3 50.0180 15.8820 1.5185 1.1010
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4 0.0000 0.0000 1.5185 1.5483
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5 49.7730 14.0620 1.5185 1.5330
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6 14.9650 11.8650 1.1010 1.5483
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7 20.7540 11.4210 1.5330 1.1010
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8 23.0840 19.1590 1.5330 1.5483
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9 51.5840 62.0560 1.5483 1.2339
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10 73.3500 73.3500 1.2339 1.2339
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11 0.0000 0.0000 1.5330 1.5010
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12 18.1030 18.1030 1.1010 1.1010
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13 11.7717 26.4608 1.1010 1.5010
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14 47.0579 31.0771 1.5010 1.4314
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15 28.8708 28.8708 1.4314 1.4314
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16 24.2183 20.0033 1.0862 1.4314
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AngleAngle Coeffs
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1 0.0000 0.0000 0.0000 115.0600 130.0100 115.0600
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2 0.0000 0.0000 0.0000 120.0500 118.9000 120.0500
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3 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400
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4 -2.0310 -2.0310 -3.6257 106.1100 110.5100 110.5100
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5 -1.9852 -1.9852 -1.9852 106.1100 106.1100 106.1100
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6 0.0000 0.0000 0.0000 105.8500 109.6700 0.0000
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7 6.0274 7.0292 4.2440 112.1300 110.7700 105.8500
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8 0.0000 0.0000 0.0000 112.1300 104.4900 0.0000
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9 2.4594 -1.0033 -0.0414 110.7700 109.6700 104.4900
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10 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700
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11 1.0827 -1.8202 2.0403 110.7700 111.0000 108.4000
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12 2.3794 2.3794 3.0118 107.6600 111.0000 111.0000
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AngleAngleTorsion Coeffs
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1 -9.0674 110.5100 105.8500
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2 0.0000 110.5100 0.0000
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3 -15.9511 110.5100 112.1300
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4 0.0000 0.0000 115.0600
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5 -19.4570 109.6700 115.0600
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6 -28.7420 104.4900 115.0600
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7 -18.9263 112.1300 110.7700
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8 0.0000 112.1300 108.4000
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9 -12.5640 110.7700 110.7700
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10 0.0000 110.7700 108.4000
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11 -15.6070 110.7700 104.4900
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12 0.0000 104.4900 108.4000
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13 0.0000 108.4000 120.0500
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14 -5.8888 111.0000 120.0500
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15 4.4444 120.0500 117.9400
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16 -14.4097 120.0500 118.9000
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17 -4.8141 117.9400 118.9000
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18 0.0000 118.9000 118.9000
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19 0.3598 117.9400 117.9400
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EndBondTorsion Coeffs
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1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0119 1.1010
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2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0119 1.5483
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3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0119 1.5330
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4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5185 1.2339
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5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1010 1.2339
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6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5330 1.2339
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7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5185 1.1010
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8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5185 1.5010
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9 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
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10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1010 1.5010
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11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1010 1.5483
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12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5483 1.5010
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13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5330 1.4314
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14 1.3997 0.7756 0.0000 -0.5835 1.1220 0.3978 1.1010 1.4314
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15 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 1.5010 1.0862
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16 0.0000 0.2421 0.0000 0.0000 -0.6918 0.0000 1.5010 1.4314
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17 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0862 1.4314
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18 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4314 1.4314
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19 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0862 1.0862
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MiddleBondTorsion Coeffs
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1 -0.6980 0.8910 -0.1895 1.5185
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2 0.0000 0.0000 0.0000 1.5185
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3 -0.5922 -1.2262 0.4264 1.5185
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4 0.0000 0.0000 0.0000 1.5483
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5 -5.7009 0.7758 -0.4090 1.5483
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6 0.6798 0.9388 -1.8478 1.5483
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7 -9.8826 -3.7138 -0.1022 1.5330
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8 0.0000 0.0000 0.0000 1.5330
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9 -14.2610 -0.5322 -0.4864 1.5330
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10 0.0000 0.0000 0.0000 1.5330
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11 -13.6420 -0.8843 0.2118 1.5330
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12 0.0000 0.0000 0.0000 1.5330
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13 0.0000 0.0000 0.0000 1.5010
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14 -5.5679 1.4083 0.3010 1.5010
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15 0.0000 3.9421 0.0000 1.4314
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16 0.0000 9.1792 0.0000 1.4314
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17 0.0000 -1.1521 0.0000 1.4314
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18 27.5989 -2.3120 0.0000 1.4314
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19 0.0000 4.8228 0.0000 1.4314
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BondBond13 Coeffs
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1 0.0000 1.0119 1.1010
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2 0.0000 1.0119 1.5483
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3 0.0000 1.0119 1.5330
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4 0.0000 1.5185 1.2339
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5 0.0000 1.1010 1.2339
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6 0.0000 1.5330 1.2339
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7 0.0000 1.5185 1.1010
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8 0.0000 1.5185 1.5010
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9 0.0000 1.1010 1.1010
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10 0.0000 1.1010 1.5010
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11 0.0000 1.1010 1.5483
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12 0.0000 1.5483 1.5010
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13 0.0000 1.5330 1.4314
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14 -3.4826 1.1010 1.4314
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15 0.8743 1.5010 1.0862
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16 2.5085 1.5010 1.4314
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17 -6.2741 1.0862 1.4314
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18 -73.6169 1.4314 1.4314
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19 -1.7077 1.0862 1.0862
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AngleTorsion Coeffs
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1 -1.7705 -0.8407 -0.2881 -2.4112 -0.4658 -0.0738 110.5100 105.8500
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2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.5100 0.0000
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3 -2.1025 -0.9363 0.4381 -3.5237 -0.3880 -0.4954 110.5100 112.1300
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4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0600
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5 12.0720 0.2388 -0.0426 -4.2825 1.1254 -0.1481 109.6700 115.0600
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6 13.2220 1.3271 -0.3941 2.9333 2.2593 -0.5573 104.4900 115.0600
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7 -2.8694 1.6172 -1.4627 -3.4109 0.6476 -0.9584 112.1300 110.7700
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8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.1300 108.4000
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9 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
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10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.7700 108.4000
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11 3.9318 2.2235 0.3670 1.6575 -0.4577 0.3610 110.7700 104.4900
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12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104.4900 108.4000
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13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.4000 120.0500
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14 4.6266 0.1632 0.0461 0.2251 0.6548 0.1237 111.0000 120.0500
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15 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 120.0500 117.9400
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16 0.0000 -4.4683 0.0000 0.0000 3.8987 0.0000 120.0500 118.9000
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17 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000
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18 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000
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19 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400
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Atoms
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1 0 1 -0.045000 0.109592088 -0.199880913 0.000000478
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2 0 2 0.280000 -0.124733858 -1.202872038 -0.000001981
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3 0 2 0.280000 -0.285811990 0.244572327 0.840843439
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4 0 2 0.280000 -0.285812497 0.244576558 -0.840839982
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5 0 3 -0.078000 1.560634732 -0.038402185 0.000000465
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6 0 4 0.053000 1.972637177 -0.500293911 0.916701555
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7 0 5 0.297400 1.942531705 1.422506809 0.000000450
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8 0 6 -0.533700 3.187694550 1.672445178 0.000000438
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9 0 6 -0.533700 1.070737839 2.346019268 0.000000449
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10 0 3 -0.106000 2.174581766 -0.718786478 -1.261021852
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11 0 4 0.053000 1.839982390 -0.182426706 -2.172762394
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12 0 4 0.053000 3.272250891 -0.569177628 -1.261509657
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13 0 7 0.000000 1.889680982 -2.218492746 -1.435816169
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14 0 7 -0.130530 0.737977445 -2.629161119 -2.116767168
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15 0 4 0.130530 0.061427273 -1.894254208 -2.533302307
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16 0 7 -0.130530 0.424228579 -3.980331659 -2.214080095
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17 0 4 0.130530 -0.483345032 -4.285143852 -2.715474367
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18 0 7 -0.130530 1.268485427 -4.931880474 -1.646431088
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19 0 4 0.130530 1.020345688 -5.980008125 -1.718327641
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20 0 7 -0.130530 2.423752546 -4.531005859 -0.977356374
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21 0 4 0.130530 3.074717045 -5.268786907 -0.531340718
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22 0 7 -0.130530 2.733307123 -3.177516222 -0.869901538
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23 0 4 0.130530 3.619415522 -2.873045444 -0.331384182
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Bonds
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1 1 1 5
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2 2 1 2
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3 2 1 3
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4 2 1 4
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5 3 5 6
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6 4 5 7
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7 5 5 10
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8 6 7 9
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9 6 7 8
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10 3 10 11
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11 3 10 12
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12 7 10 13
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13 8 13 14
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14 8 13 22
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15 9 15 14
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16 8 14 16
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17 9 17 16
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18 8 16 18
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19 9 19 18
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20 8 18 20
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21 9 21 20
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22 8 20 22
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23 9 23 22
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Angles
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1 1 2 1 5
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2 1 3 1 5
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3 1 4 1 5
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4 2 2 1 3
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5 2 2 1 4
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6 2 3 1 4
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7 3 1 5 6
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8 4 1 5 7
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9 5 1 5 10
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10 6 6 5 7
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11 7 10 5 6
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12 8 10 5 7
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13 9 5 7 9
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14 9 5 7 8
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15 10 9 7 8
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16 7 5 10 11
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17 7 5 10 12
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18 11 5 10 13
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19 12 11 10 12
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20 13 11 10 13
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21 13 12 10 13
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22 14 10 13 14
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23 14 10 13 22
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24 15 14 13 22
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25 16 15 14 13
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26 15 13 14 16
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27 16 15 14 16
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28 16 17 16 14
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29 15 14 16 18
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30 16 17 16 18
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31 16 19 18 16
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32 15 16 18 20
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33 16 19 18 20
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34 16 21 20 18
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35 15 18 20 22
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36 16 21 20 22
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37 16 23 22 20
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38 15 20 22 13
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39 16 23 22 13
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Dihedrals
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1 1 2 1 5 6
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2 2 2 1 5 7
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3 3 2 1 5 10
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4 1 3 1 5 6
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5 2 3 1 5 7
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6 3 3 1 5 10
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7 1 4 1 5 6
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8 2 4 1 5 7
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9 3 4 1 5 10
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10 4 1 5 7 9
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11 4 1 5 7 8
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12 5 6 5 7 9
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13 5 6 5 7 8
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14 6 10 5 7 9
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15 6 10 5 7 8
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16 7 1 5 10 11
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17 7 1 5 10 12
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18 8 1 5 10 13
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19 9 6 5 10 11
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20 9 6 5 10 12
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21 10 6 5 10 13
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22 11 11 10 5 7
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23 11 12 10 5 7
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24 12 7 5 10 13
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25 13 5 10 13 14
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26 13 5 10 13 22
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27 14 11 10 13 14
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28 14 11 10 13 22
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29 14 12 10 13 14
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30 14 12 10 13 22
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31 15 10 13 14 15
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32 16 10 13 14 16
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33 17 15 14 13 22
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34 18 22 13 14 16
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35 16 10 13 22 20
|
|
36 15 10 13 22 23
|
|
37 18 14 13 22 20
|
|
38 17 23 22 13 14
|
|
39 17 17 16 14 13
|
|
40 18 13 14 16 18
|
|
41 19 15 14 16 17
|
|
42 17 15 14 16 18
|
|
43 17 19 18 16 14
|
|
44 18 14 16 18 20
|
|
45 19 17 16 18 19
|
|
46 17 17 16 18 20
|
|
47 17 21 20 18 16
|
|
48 18 16 18 20 22
|
|
49 19 19 18 20 21
|
|
50 17 19 18 20 22
|
|
51 17 23 22 20 18
|
|
52 18 18 20 22 13
|
|
53 19 21 20 22 23
|
|
54 17 21 20 22 13
|
|
|
|
Impropers
|
|
|
|
1 1 5 7 9 8
|
|
2 2 10 13 14 22
|
|
3 3 15 14 13 16
|
|
4 3 17 16 14 18
|
|
5 3 19 18 16 20
|
|
6 3 21 20 18 22
|
|
7 3 23 22 20 13
|
|
8 4 2 1 3 5
|
|
9 4 2 1 4 5
|
|
10 4 3 1 4 5
|
|
11 5 2 1 3 4
|
|
12 6 1 5 6 7
|
|
13 7 1 5 10 6
|
|
14 8 1 5 10 7
|
|
15 9 10 5 6 7
|
|
16 10 5 10 11 12
|
|
17 11 5 10 11 13
|
|
18 11 5 10 12 13
|
|
19 12 11 10 12 13
|
|
|