0 0 2 This is a remark line molecule.res U00 INT 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 1.523 111.21 .0 .00000 4 C4 c3 M 3 2 1 1.540 111.208 -180.000 0.046930 5 H6 h1 E 4 3 2 1.081 109.120 -21.968 0.048828 6 H7 h1 E 4 3 2 1.083 106.131 -137.804 0.048828 7 H8 h1 E 4 3 2 1.084 3.067 45.000 0.048828 8 N2 ns M 4 3 2 1.448 113.878 98.559 -0.654814 9 H5 hn E 8 4 3 0.997 118.046 -119.690 0.386828 10 C3 c M 8 4 3 1.345 128.668 59.025 0.619846 11 O1 o E 10 8 4 1.204 122.048 -179.906 -0.598069 12 C1 c3 M 10 8 4 1.533 119.318 2.538 0.447079 13 N1 ns B 12 10 8 1.448 105.662 112.213 -0.839784 14 H1 hn E 13 12 10 0.999 116.023 44.541 0.370768 15 C5 c B 13 12 10 1.363 128.584 -148.502 0.859845 16 C6 c3 3 15 13 12 1.515 117.803 9.911 -0.419155 17 H9 hc E 16 15 13 1.085 111.676 -60.232 0.110923 18 H10 hc E 16 15 13 1.085 111.153 60.463 0.110923 19 H11 hc E 16 15 13 1.080 107.815 179.968 0.110923 20 O2 o E 15 13 12 1.198 120.806 -171.351 -0.634363 21 H2 h1 E 12 10 8 1.077 111.331 -5.891 0.054433 22 C2 c3 M 12 10 8 1.535 109.750 -127.684 -0.274528 23 H3 h1 E 22 12 10 1.082 109.678 -169.379 0.150108 24 H4 h1 E 22 12 10 1.081 108.766 -51.656 0.150108 25 S1 ss M 22 12 10 1.819 114.248 66.845 -0.325539 26 C7 c3 M 25 22 12 1.822 102.755 83.776 0.176624 27 H12 h1 E 26 25 22 1.082 108.499 -22.454 0.075424 28 C8 c3 M 26 25 22 1.539 114.971 100.761 0.220030 29 H13 h1 E 28 26 25 1.086 109.239 34.459 0.049605 30 C11 c3 3 28 26 25 1.522 115.422 -89.368 -0.029934 31 H18 hc E 30 28 26 1.087 108.503 -56.956 0.002247 32 H19 hc E 30 28 26 1.087 108.431 59.396 0.002247 33 C12 c3 3 30 28 26 1.528 113.038 -179.156 -0.053569 34 H20 hc E 33 30 28 1.086 111.061 -60.406 0.023814 35 H21 hc E 33 30 28 1.083 110.950 59.744 0.023814 36 H22 hc E 33 30 28 1.085 110.718 179.982 0.023814 37 O4 os M 28 26 25 1.423 104.866 149.312 -0.520230 38 C10 c3 M 37 28 26 1.391 111.875 -4.616 0.603623 39 H16 h2 E 38 37 28 1.082 107.570 -142.509 -0.001084 40 O3 oh S 38 37 28 1.393 111.133 96.702 -0.739246 41 H17 ho E 40 38 37 0.948 108.611 53.314 0.456413 42 C9 c3 M 38 37 28 1.517 105.487 -20.087 -0.416923 43 H14 hc E 42 38 37 1.080 112.461 157.412 0.142192 44 H15 hc E 42 38 37 1.085 109.892 -80.899 0.142192 LOOP C9 C7 IMPROPER C4 C3 N2 H5 C1 N2 C3 O1 C5 C1 N1 H1 C6 N1 C5 O2 DONE STOP