0 0 2 This is a remark line molecule.res BPN 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 C12 c3 M 3 2 1 1.540 111.208 180.000 -0.14101 5 H22 hc E 4 3 2 1.090 32.859 -39.582 0.02887 6 H23 hc E 4 3 2 1.090 101.219 -153.075 0.02887 7 C13 c3 M 4 3 2 1.535 137.555 -24.883 0.04207 8 C14 c3 3 7 4 3 1.539 112.253 -68.066 -0.09778 9 C15 ca S 8 7 4 1.484 112.489 179.675 0.04762 10 C16 ca B 9 8 7 1.396 122.608 53.328 -0.11581 11 C17 ca B 10 9 8 1.387 120.641 -178.212 -0.20214 12 C18 ca B 11 10 9 1.396 118.779 0.095 -0.10771 13 C19 ca B 12 11 10 1.400 120.774 -0.474 -0.20214 14 C20 ca S 13 12 11 1.395 119.768 0.444 -0.11581 15 H31 ha E 14 13 12 1.090 120.261 179.947 0.13293 16 H30 ha E 13 12 11 1.090 120.115 -179.566 0.15887 17 H29 ha E 12 11 10 1.090 119.610 179.508 0.13655 18 H28 ha E 11 10 9 1.090 120.589 -179.931 0.15887 19 H27 ha E 10 9 8 1.090 119.703 1.805 0.13293 20 H26 hc E 8 7 4 1.090 112.491 59.678 0.06137 21 H25 hc E 8 7 4 1.090 112.519 -60.332 0.06137 22 H24 hc E 7 4 3 1.090 112.283 171.941 0.00648 23 C21 c M 7 4 3 1.524 112.087 54.836 0.55914 24 O3 o E 23 7 4 1.240 120.597 -48.558 -0.57355 LOOP C20 C15 IMPROPER C14 C20 C15 C16 C17 C15 C16 H27 C18 C16 C17 H28 C17 C19 C18 H29 C18 C20 C19 H30 C19 C15 C20 H31 +M C13 C21 O3 DONE STOP