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1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 3 4 5 1 6 6 1 6 1 6 1 6 5 7 8 1 2 2 3 4 5 1 5 9 8 3 4 5 9 8 3 4 3 4 10 1 6 11 12 7 8 1 2 2 1 2 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 3 4 5 1 6 6 1 6 1 6 1 6 1 6 11 12 7 8 1 2 2 5 7 8 1 2 2 5 9 8 3 4 3 4 5 1 6 5 7 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 8 1 2 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 1 2 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 7 5 8 1 2 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 6 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 10 5 4 9 6 5 1 15 14 6 5 14 6 12 7 16 7 10 5 3 2 1 1 3 1 7 11 10 10 4 3 1 6 5 4 3 1 1 1 3 6 3 7 3 8 4 10 5 4 10 6 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 8 5 4 6 4 3 3 2 1 1 7 10 5 4 12 6 15 7 15 7 12 7 11 4 9 4 10 5 4 8 8 4 10 5 4 7 5 4 3 1 1 1 2 1 1 12 11 11 6 5 10 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 6 5 4 3 2 1 1 1 10 6 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 7 5 4 4 3 2 1 1 10 6 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 8 5 4 6 4 3 5 7 1 10 6 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 9 5 4 7 5 4 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 2 3 5 8 12 17 23 30 38 47 57 68 4 5 6 9 13 18 24 31 39 48 58 69 7 8 9 10 14 19 25 32 40 49 59 70 11 12 13 14 15 20 26 33 41 50 60 71 16 17 18 19 20 21 27 34 42 51 61 72 22 23 24 25 26 27 28 35 43 52 62 73 29 30 31 32 33 34 35 36 44 53 63 74 37 38 39 40 41 42 43 44 45 54 64 75 46 47 48 49 50 51 52 53 54 55 65 76 56 57 58 59 60 61 62 63 64 65 66 77 67 68 69 70 71 72 73 74 75 76 77 78 %FLAG RESIDUE_LABEL %FORMAT(20a4) 5RE 72R 6RE 71R 1RE 2RE 3RE 4RE %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 39 81 119 154 197 233 270 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.37300000E+02 3.03100000E+02 3.14100000E+02 3.69600000E+02 6.48000000E+02 3.28300000E+02 4.10200000E+02 4.78200000E+02 3.35900000E+02 3.30600000E+02 4.87700000E+02 3.21200000E+02 3.42500000E+02 3.01500000E+02 3.26400000E+02 4.11300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.09200000E+00 1.53500000E+00 1.42600000E+00 9.74000000E-01 1.21400000E+00 1.50800000E+00 1.00900000E+00 1.34500000E+00 1.09300000E+00 1.46000000E+00 1.48100000E+00 1.62500000E+00 1.60200000E+00 1.43900000E+00 1.10000000E+00 1.34300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 3.94000000E+01 4.64000000E+01 6.32000000E+01 5.11000000E+01 6.77000000E+01 4.71000000E+01 6.80000000E+01 6.38000000E+01 4.72000000E+01 4.92000000E+01 7.58000000E+01 6.79000000E+01 4.98000000E+01 4.60000000E+01 6.39000000E+01 4.60000000E+01 4.46000000E+01 4.38000000E+01 5.59000000E+01 4.40000000E+01 4.49000000E+01 9.92000000E+01 5.08000000E+01 6.78000000E+01 4.52000000E+01 7.85000000E+01 4.64000000E+01 6.59000000E+01 7.17000000E+01 7.62000000E+01 6.93000000E+01 5.08000000E+01 6.36000000E+01 5.10000000E+01 6.21000000E+01 3.92000000E+01 5.09000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89106506E+00 1.92073567E+00 1.93085858E+00 1.91113635E+00 1.90991462E+00 1.88774893E+00 2.14867576E+00 1.92911325E+00 1.91427794E+00 2.06751792E+00 2.12982620E+00 2.00974750E+00 1.90799476E+00 2.03819637E+00 2.11795796E+00 1.94761375E+00 1.78809059E+00 2.00765310E+00 1.92230646E+00 2.02615360E+00 1.78669432E+00 2.20347913E+00 1.89507931E+00 1.89228679E+00 1.78826512E+00 2.05948940E+00 1.92108473E+00 1.95703853E+00 1.92405179E+00 2.13680752E+00 1.95407147E+00 1.89926811E+00 2.00957296E+00 1.91776860E+00 1.97937875E+00 1.91200902E+00 1.89717371E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.50000000E-01 1.60000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 2.50000000E-01 1.55555556E-01 1.66666667E-01 0.00000000E+00 8.00000000E-01 8.00000000E-02 2.00000000E+00 2.50000000E+00 7.00000000E-02 1.00000000E-01 0.00000000E+00 5.33333333E-01 8.00000000E-01 3.83333333E-01 1.20000000E+00 2.50000000E-01 5.30000000E-01 1.50000000E-01 5.00000000E-01 1.17500000E+00 1.44000000E-01 8.00000000E-01 3.83000000E-01 1.40000000E+00 2.70000000E+00 1.00000000E-01 1.35000000E+00 8.50000000E-01 1.00000000E-01 1.05000000E+01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.71708117E+04 7.51607703E+03 7.91544157E+05 6.82786631E+04 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.28541240E+05 5.33379252E+04 4.58874091E+05 0.00000000E+00 3.61397723E+05 6.78771368E+04 4.98586848E+03 4.66922514E+04 0.00000000E+00 3.63097246E+04 3.25969625E+03 9.24822270E+05 8.61541883E+04 7.01803794E+05 0.00000000E+00 5.57281136E+05 6.01816484E+04 8.19971662E+05 6.47841731E+05 5.44261042E+04 4.71003287E+05 0.00000000E+00 3.70622491E+05 3.69471530E+04 5.74393458E+05 3.79876399E+05 2.54188684E+06 2.54238516E+05 1.98683736E+06 0.00000000E+00 1.58759528E+06 1.81087383E+05 2.25370349E+06 1.64263766E+06 6.02589390E+06 4.68930885E+04 3.25969625E+03 3.15360051E+04 0.00000000E+00 2.44050579E+04 2.09814978E+03 4.15766412E+04 2.47595516E+04 1.27716552E+05 1.32801250E+03 9.95480466E+05 8.96776989E+04 7.44975864E+05 0.00000000E+00 5.89818288E+05 6.20665997E+04 8.82619071E+05 6.06829342E+05 2.45746558E+06 4.24594555E+04 9.44293233E+05 2.56678134E+03 1.07193646E+02 1.40467023E+03 0.00000000E+00 1.03954408E+03 5.94667300E+01 2.27577561E+03 1.02595236E+03 8.41065839E+03 3.20009193E+01 2.12601181E+03 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.26919150E+02 2.17257828E+01 6.93079947E+02 1.25287818E+02 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.85549272E+02 1.04986921E+02 5.89183300E+02 0.00000000E+00 4.95732238E+02 1.06076943E+02 1.76949863E+01 1.03606917E+02 0.00000000E+00 8.66220817E+01 1.43076527E+01 5.99015525E+02 1.12529845E+02 6.14502845E+02 0.00000000E+00 5.19163331E+02 9.40505980E+01 5.31102864E+02 6.26720080E+02 1.11805549E+02 6.29300710E+02 0.00000000E+00 5.29252520E+02 9.21192136E+01 5.55666448E+02 5.64885984E+02 1.22636552E+03 2.38716853E+02 1.27682121E+03 0.00000000E+00 1.08210555E+03 2.01468199E+02 1.08732781E+03 1.16041466E+03 2.19561270E+03 8.81685417E+01 1.43076527E+01 8.51470647E+01 0.00000000E+00 7.10161395E+01 1.14788417E+01 7.81725398E+01 7.54103785E+01 1.69194406E+02 9.13231543E+00 7.36907417E+02 1.36131731E+02 7.50714425E+02 0.00000000E+00 6.33305958E+02 1.13252061E+02 6.53361429E+02 6.77220874E+02 1.34630496E+03 9.36708259E+01 8.01323529E+02 2.06278363E+01 2.59456373E+00 1.79702257E+01 0.00000000E+00 1.46567808E+01 1.93248820E+00 1.82891803E+01 1.53505284E+01 4.34187588E+01 1.41762397E+00 2.09604198E+01 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 243 240 1 246 240 1 249 240 1 255 252 1 258 252 1 264 261 1 267 261 1 273 270 1 276 270 1 282 279 1 285 279 1 291 288 1 294 288 1 300 297 1 303 297 1 309 306 1 312 306 1 318 315 1 321 315 1 327 324 1 330 324 1 336 333 1 339 333 1 345 342 1 351 348 4 108 111 4 102 105 1 93 96 1 93 99 1 84 87 1 84 90 1 75 78 1 75 81 1 66 69 1 66 72 1 57 60 1 57 63 1 48 51 1 48 54 1 39 42 1 39 45 1 30 33 1 30 36 1 21 24 1 21 27 1 12 15 1 12 18 1 0 3 1 0 6 1 0 9 1 231 234 1 231 237 1 219 222 7 213 216 9 204 207 4 198 201 4 183 186 4 171 210 15 162 165 4 153 156 1 153 159 1 138 141 9 132 135 9 126 129 9 117 120 9 117 123 9 453 456 9 444 447 4 438 441 4 420 423 1 420 426 1 402 405 1 402 408 1 390 393 7 384 387 9 378 381 9 372 375 9 366 369 9 357 360 9 357 363 9 468 465 1 471 465 1 477 474 1 480 474 1 486 483 1 489 483 1 495 492 1 498 492 1 504 501 1 507 501 1 513 510 1 516 510 1 522 519 1 525 519 1 531 528 1 534 528 1 540 537 1 543 537 1 549 546 1 552 546 1 558 555 1 561 555 1 567 564 1 570 564 1 576 573 1 579 573 1 582 573 1 591 588 1 594 588 1 597 588 1 603 600 1 606 600 1 612 609 1 615 609 1 621 618 1 624 618 1 630 627 1 633 627 1 639 636 1 642 636 1 648 645 1 651 645 1 657 654 1 660 654 1 666 663 1 669 663 1 675 672 1 678 672 1 684 681 1 687 681 1 693 690 1 789 792 1 789 795 1 780 783 1 780 786 1 771 774 1 771 777 1 762 765 1 762 768 1 753 756 1 753 759 1 744 747 1 744 750 1 735 738 1 735 741 1 726 729 1 726 732 1 717 720 1 717 723 1 708 711 1 708 714 1 696 699 1 696 702 1 696 705 1 909 912 1 900 903 1 900 906 1 891 894 1 891 897 1 882 885 1 882 888 1 873 876 1 873 879 1 864 867 1 864 870 1 855 858 1 855 861 1 846 849 1 846 852 1 837 840 1 837 843 1 828 831 1 828 834 1 819 822 1 819 825 1 807 810 1 807 813 1 807 816 1 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 252 240 2 261 252 2 270 261 2 279 270 2 288 279 2 297 288 2 306 297 2 315 306 2 324 315 2 333 324 2 342 333 2 348 342 3 102 108 3 93 102 2 84 93 2 75 84 2 66 75 2 57 66 2 48 57 2 39 48 2 30 39 2 21 30 2 12 21 2 0 12 2 231 342 2 225 228 5 225 231 6 219 225 8 213 219 10 192 195 11 192 198 12 192 204 12 189 192 13 177 180 11 177 183 12 177 189 13 174 177 13 171 174 14 171 213 2 168 171 14 153 102 2 147 150 5 147 153 6 144 147 16 138 144 14 138 213 2 132 138 2 132 162 3 126 132 2 126 168 14 117 126 2 114 117 14 114 453 14 450 453 14 432 435 11 432 438 12 432 444 12 429 432 13 414 417 5 414 420 6 411 414 16 402 909 2 396 399 5 396 402 6 390 396 8 384 390 10 384 453 2 378 384 2 378 411 14 372 378 2 372 429 14 366 372 2 366 450 14 357 366 2 354 357 14 462 459 16 465 462 6 474 465 2 483 474 2 492 483 2 501 492 2 510 501 2 519 510 2 528 519 2 537 528 2 546 537 2 555 546 2 564 555 2 573 564 2 585 462 5 600 588 2 609 600 2 618 609 2 627 618 2 636 627 2 645 636 2 654 645 2 663 654 2 672 663 2 681 672 2 690 681 2 690 459 14 690 420 2 801 909 14 798 801 16 798 804 5 789 798 6 780 789 2 771 780 2 762 771 2 753 762 2 744 753 2 735 744 2 726 735 2 717 726 2 708 717 2 696 708 2 900 909 2 891 900 2 882 891 2 873 882 2 864 873 2 855 864 2 846 855 2 837 846 2 828 837 2 819 828 2 807 819 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 246 240 243 1 249 240 243 1 249 240 246 1 252 240 243 2 252 240 246 2 252 240 249 2 255 252 240 2 258 252 255 1 258 252 240 2 261 252 255 2 261 252 258 2 264 261 252 2 267 261 264 1 267 261 252 2 270 261 264 2 270 261 267 2 273 270 261 2 276 270 273 1 276 270 261 2 279 270 273 2 279 270 276 2 282 279 270 2 285 279 282 1 285 279 270 2 288 279 282 2 288 279 285 2 291 288 279 2 294 288 291 1 294 288 279 2 297 288 291 2 297 288 294 2 300 297 288 2 303 297 300 1 303 297 288 2 306 297 300 2 306 297 303 2 309 306 297 2 312 306 309 1 312 306 297 2 315 306 309 2 315 306 312 2 318 315 306 2 321 315 318 1 321 315 306 2 324 315 318 2 324 315 321 2 327 324 315 2 330 324 327 1 330 324 315 2 333 324 327 2 333 324 330 2 336 333 324 2 339 333 336 1 339 333 324 2 342 333 336 2 342 333 339 2 345 342 333 2 348 342 345 4 351 348 342 6 105 102 108 4 102 108 111 6 99 93 102 2 96 93 99 1 96 93 102 2 93 102 105 2 90 84 93 2 87 84 90 1 87 84 93 2 84 93 96 2 84 93 99 2 81 75 84 2 78 75 81 1 78 75 84 2 75 84 87 2 75 84 90 2 72 66 75 2 69 66 72 1 69 66 75 2 66 75 78 2 66 75 81 2 63 57 66 2 60 57 63 1 60 57 66 2 57 66 69 2 57 66 72 2 54 48 57 2 51 48 54 1 51 48 57 2 48 57 60 2 48 57 63 2 45 39 48 2 42 39 45 1 42 39 48 2 39 48 51 2 39 48 54 2 36 30 39 2 33 30 36 1 33 30 39 2 30 39 42 2 30 39 45 2 27 21 30 2 24 21 27 1 24 21 30 2 21 30 33 2 21 30 36 2 18 12 21 2 15 12 18 1 15 12 21 2 12 21 24 2 12 21 27 2 9 0 12 2 6 0 9 1 6 0 12 2 3 0 6 1 3 0 9 1 3 0 12 2 0 12 15 2 0 12 18 2 237 231 342 2 234 231 342 2 234 231 237 1 231 342 345 2 225 231 234 9 225 231 237 9 222 219 225 10 216 213 219 13 213 219 222 14 210 171 213 16 192 198 201 19 192 204 207 19 177 183 186 19 174 171 210 23 171 213 216 27 168 171 210 23 159 153 102 2 156 153 159 1 156 153 102 2 153 102 105 2 147 153 156 9 147 153 159 9 141 138 144 32 141 138 213 27 138 213 216 27 135 132 138 27 135 132 162 34 132 138 141 27 132 162 165 6 129 126 132 27 129 126 168 32 126 132 135 27 123 117 126 27 120 117 123 36 120 117 126 27 117 126 129 27 114 117 120 32 114 117 123 32 114 453 456 32 450 453 456 32 432 438 441 19 432 444 447 19 423 420 426 1 414 420 423 9 414 420 426 9 408 402 909 2 405 402 909 2 405 402 408 1 402 909 912 2 396 402 405 9 396 402 408 9 393 390 396 10 387 384 390 13 387 384 453 27 384 390 393 14 384 453 456 27 381 378 384 27 381 378 411 32 378 384 387 27 375 372 378 27 375 372 429 32 372 378 381 27 369 366 372 27 369 366 450 32 366 372 375 27 363 357 366 27 360 357 363 36 360 357 366 27 357 366 369 27 354 357 360 32 354 357 363 32 468 465 462 9 471 465 468 1 471 465 462 9 474 465 468 2 474 465 471 2 477 474 465 2 480 474 477 1 480 474 465 2 483 474 477 2 483 474 480 2 486 483 474 2 489 483 486 1 489 483 474 2 492 483 486 2 492 483 489 2 495 492 483 2 498 492 495 1 498 492 483 2 501 492 495 2 501 492 498 2 504 501 492 2 507 501 504 1 507 501 492 2 510 501 504 2 510 501 507 2 513 510 501 2 516 510 513 1 516 510 501 2 519 510 513 2 519 510 516 2 522 519 510 2 525 519 522 1 525 519 510 2 528 519 522 2 528 519 525 2 531 528 519 2 534 528 531 1 534 528 519 2 537 528 531 2 537 528 534 2 540 537 528 2 543 537 540 1 543 537 528 2 546 537 540 2 546 537 543 2 549 546 537 2 552 546 549 1 552 546 537 2 555 546 549 2 555 546 552 2 558 555 546 2 561 555 558 1 561 555 546 2 564 555 558 2 564 555 561 2 567 564 555 2 570 564 567 1 570 564 555 2 573 564 567 2 573 564 570 2 576 573 564 2 579 573 576 1 579 573 564 2 582 573 576 1 582 573 579 1 582 573 564 2 594 588 591 1 597 588 591 1 597 588 594 1 600 588 591 2 600 588 594 2 600 588 597 2 603 600 588 2 606 600 603 1 606 600 588 2 609 600 603 2 609 600 606 2 612 609 600 2 615 609 612 1 615 609 600 2 618 609 612 2 618 609 615 2 621 618 609 2 624 618 621 1 624 618 609 2 627 618 621 2 627 618 624 2 630 627 618 2 633 627 630 1 633 627 618 2 636 627 630 2 636 627 633 2 639 636 627 2 642 636 639 1 642 636 627 2 645 636 639 2 645 636 642 2 648 645 636 2 651 645 648 1 651 645 636 2 654 645 648 2 654 645 651 2 657 654 645 2 660 654 657 1 660 654 645 2 663 654 657 2 663 654 660 2 666 663 654 2 669 663 666 1 669 663 654 2 672 663 666 2 672 663 669 2 675 672 663 2 678 672 675 1 678 672 663 2 681 672 675 2 681 672 678 2 684 681 672 2 687 681 684 1 687 681 672 2 690 681 684 2 690 681 687 2 690 420 423 2 690 420 426 2 693 690 681 2 693 690 459 37 693 690 420 2 801 909 912 37 795 789 798 9 792 789 795 1 792 789 798 9 786 780 789 2 783 780 786 1 783 780 789 2 780 789 792 2 780 789 795 2 777 771 780 2 774 771 777 1 774 771 780 2 771 780 783 2 771 780 786 2 768 762 771 2 765 762 768 1 765 762 771 2 762 771 774 2 762 771 777 2 759 753 762 2 756 753 759 1 756 753 762 2 753 762 765 2 753 762 768 2 750 744 753 2 747 744 750 1 747 744 753 2 744 753 756 2 744 753 759 2 741 735 744 2 738 735 741 1 738 735 744 2 735 744 747 2 735 744 750 2 732 726 735 2 729 726 732 1 729 726 735 2 726 735 738 2 726 735 741 2 723 717 726 2 720 717 723 1 720 717 726 2 717 726 729 2 717 726 732 2 714 708 717 2 711 708 714 1 711 708 717 2 708 717 720 2 708 717 723 2 705 696 708 2 702 696 705 1 702 696 708 2 699 696 702 1 699 696 705 1 699 696 708 2 696 708 711 2 696 708 714 2 906 900 909 2 903 900 906 1 903 900 909 2 900 909 912 2 897 891 900 2 894 891 897 1 894 891 900 2 891 900 903 2 891 900 906 2 888 882 891 2 885 882 888 1 885 882 891 2 882 891 894 2 882 891 897 2 879 873 882 2 876 873 879 1 876 873 882 2 873 882 885 2 873 882 888 2 870 864 873 2 867 864 870 1 867 864 873 2 864 873 876 2 864 873 879 2 861 855 864 2 858 855 861 1 858 855 864 2 855 864 867 2 855 864 870 2 852 846 855 2 849 846 852 1 849 846 855 2 846 855 858 2 846 855 861 2 843 837 846 2 840 837 843 1 840 837 846 2 837 846 849 2 837 846 852 2 834 828 837 2 831 828 834 1 831 828 837 2 828 837 840 2 828 837 843 2 825 819 828 2 822 819 825 1 822 819 828 2 819 828 831 2 819 828 834 2 816 807 819 2 813 807 816 1 813 807 819 2 810 807 813 1 810 807 816 1 810 807 819 2 807 819 822 2 807 819 825 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 261 252 240 3 270 261 252 3 279 270 261 3 288 279 270 3 297 288 279 3 306 297 288 3 315 306 297 3 324 315 306 3 333 324 315 3 342 333 324 3 348 342 333 5 93 102 108 5 84 93 102 3 75 84 93 3 66 75 84 3 57 66 75 3 48 57 66 3 39 48 57 3 30 39 48 3 21 30 39 3 12 21 30 3 0 12 21 3 231 342 348 5 231 342 333 3 228 225 231 7 225 231 342 8 219 225 228 11 219 225 231 12 213 219 225 15 198 192 204 17 195 192 198 18 195 192 204 18 189 192 195 20 189 192 198 21 189 192 204 21 183 177 189 21 180 177 183 18 180 177 189 20 177 189 192 22 174 171 213 24 174 177 180 20 174 177 183 21 174 177 189 25 171 174 177 26 171 213 219 28 168 171 174 29 168 171 213 24 153 102 93 3 153 102 108 5 150 147 153 7 147 153 102 8 144 138 213 24 144 147 150 30 144 147 153 31 138 132 162 5 138 144 147 33 138 213 219 28 138 213 171 3 132 126 168 24 132 138 144 24 132 138 213 3 126 132 138 3 126 132 162 5 126 168 171 35 117 114 453 35 117 126 132 3 117 126 168 24 114 117 126 24 114 453 384 24 114 453 450 29 438 432 444 17 435 432 438 18 435 432 444 18 429 432 435 20 429 432 438 21 429 432 444 21 417 414 420 7 411 414 417 30 411 414 420 31 402 909 801 24 402 909 900 3 399 396 402 7 396 402 909 8 390 384 453 28 390 396 399 11 390 396 402 12 384 378 411 24 384 390 396 15 384 453 450 24 378 372 429 24 378 384 390 28 378 384 453 3 378 411 414 33 372 366 450 24 372 378 384 3 372 378 411 24 372 429 432 26 366 372 378 3 366 372 429 24 366 450 453 35 357 366 372 3 357 366 450 24 354 357 366 24 459 690 420 24 465 462 459 31 474 465 462 8 483 474 465 3 492 483 474 3 501 492 483 3 510 501 492 3 519 510 501 3 528 519 510 3 537 528 519 3 546 537 528 3 555 546 537 3 564 555 546 3 573 564 555 3 585 462 465 7 585 462 459 30 609 600 588 3 618 609 600 3 627 618 609 3 636 627 618 3 645 636 627 3 654 645 636 3 663 654 645 3 672 663 654 3 681 690 459 24 681 690 420 3 681 672 663 3 690 681 672 3 690 459 462 33 690 420 414 8 801 798 804 30 801 909 900 24 798 801 909 33 789 798 801 31 789 798 804 7 780 789 798 8 771 780 789 3 762 771 780 3 753 762 771 3 744 753 762 3 735 744 753 3 726 735 744 3 717 726 735 3 708 717 726 3 696 708 717 3 891 900 909 3 882 891 900 3 873 882 891 3 864 873 882 3 855 864 873 3 846 855 864 3 837 846 855 3 828 837 846 3 819 828 837 3 807 819 828 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 255 252 240 243 1 255 252 240 246 1 255 252 240 249 1 258 252 240 243 1 258 252 240 246 1 258 252 240 249 1 261 252 240 243 2 261 252 240 246 2 261 252 240 249 2 264 261 252 255 1 264 261 252 258 1 264 261 252 240 2 267 261 252 255 1 267 261 252 258 1 267 261 252 240 2 270 261 252 255 2 270 261 252 258 2 273 270 261 264 1 273 270 261 267 1 273 270 261 252 2 276 270 261 264 1 276 270 261 267 1 276 270 261 252 2 279 270 261 264 2 279 270 261 267 2 282 279 270 273 1 282 279 270 276 1 282 279 270 261 2 285 279 270 273 1 285 279 270 276 1 285 279 270 261 2 288 279 270 273 2 288 279 270 276 2 291 288 279 282 1 291 288 279 285 1 291 288 279 270 2 294 288 279 282 1 294 288 279 285 1 294 288 279 270 2 297 288 279 282 2 297 288 279 285 2 300 297 288 291 1 300 297 288 294 1 300 297 288 279 2 303 297 288 291 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