0 0 2 This is a remark line nosirve.res TPP XYZ 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N3 nh M 3 2 1 1.540 111.208 180.000 -1.110 5 H4 hn E 4 3 2 1.001 107.081 110.367 0.474 6 H16 hn E 4 3 2 1.000 59.538 -4.791 0.474 7 C3 ca M 4 3 2 1.340 102.366 -122.585 1.054 8 N2 nb M 7 4 3 1.388 115.736 -123.493 -0.937 9 C1 ca M 8 7 4 1.314 120.511 -178.478 1.045 10 C2 c3 3 9 8 7 1.460 120.563 -179.420 -0.467 11 H1 hc E 10 9 8 1.070 109.445 2.733 0.128 12 H2 hc E 10 9 8 1.070 109.448 -117.239 0.128 13 H3 hc E 10 9 8 1.070 109.492 122.695 0.128 14 N1 nb M 9 8 7 1.337 121.079 3.370 -0.897 15 C5 ca M 14 9 8 1.377 120.144 -0.342 0.470 16 H5 h4 E 15 14 9 1.070 118.638 179.016 0.088 17 C4 ca M 15 14 9 1.359 122.735 -1.030 -0.549 18 C6 c3 M 17 15 14 1.516 121.644 173.317 -0.040 19 H6 h1 E 18 17 15 1.069 106.797 -140.305 0.111 20 H7 h1 E 18 17 15 1.070 106.692 -10.831 0.111 21 N4 na M 18 17 15 1.530 109.674 104.403 -0.014 22 C9 ca S 21 18 17 1.304 121.532 -84.431 0.303 23 C10 c3 3 22 21 18 1.468 119.290 -11.039 -0.483 24 H9 hc E 23 22 21 1.069 109.528 -0.017 0.155 25 H10 hc E 23 22 21 1.070 109.490 120.004 0.155 26 H11 hc E 23 22 21 1.070 109.452 -120.062 0.155 27 C7 ca M 21 18 17 1.344 126.470 90.370 -0.283 28 H8 h5 E 27 21 18 1.069 123.352 10.162 0.246 29 S1 ss M 27 21 18 1.707 113.334 -169.812 0.317 30 C8 ca M 29 27 21 1.691 88.887 -3.097 -0.110 31 C11 c3 M 30 29 27 1.497 121.272 -178.446 -0.343 32 H12 hc E 31 30 29 1.071 105.746 -116.549 0.189 33 H13 hc E 31 30 29 1.070 105.806 115.131 0.189 34 C12 c3 M 31 30 29 1.471 114.167 -0.769 0.360 35 H14 h1 E 34 31 30 1.070 107.765 -18.932 0.026 36 H15 h1 E 34 31 30 1.070 107.738 111.864 0.026 37 O1 os M 34 31 30 1.425 104.723 -133.529 -0.555 38 P1 p5 M 37 34 31 1.538 117.255 153.669 1.309 39 O2 o2 E 38 37 34 1.511 118.058 -103.216 -0.870 40 O3 o2 E 38 37 34 1.461 95.931 131.040 -0.870 41 O4 os M 38 37 34 1.610 108.241 32.304 -0.550 42 P2 p5 M 41 38 37 1.607 145.093 70.392 1.344 43 O6 o3 E 42 41 38 1.470 105.097 -175.957 -0.969 44 O7 o3 E 42 41 38 1.490 109.622 -55.088 -0.969 45 O5 o3 M 42 41 38 1.474 94.772 69.455 -0.969 LOOP C4 C3 C8 C9 IMPROPER C3 H4 N3 H16 C4 N2 C3 N3 C2 N1 C1 N2 C4 H5 C5 N1 C6 C5 C4 C3 C6 C9 N4 C7 C10 C8 C9 N4 H8 N4 C7 S1 C11 C9 C8 S1 DONE STOP