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 0 0 2 This is a remark line molecule.res HIN 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 N4 n M 3 2 1 1.540 111.208 180.000 -0.49852 5 H32 hn E 4 3 2 1.030 142.951 168.473 0.34392 6 C22 c3 M 4 3 2 1.453 94.303 12.760 0.09590 7 C30 ca S 6 4 3 1.551 118.404 79.697 0.01731 8 C25 ca B 7 6 4 1.555 111.094 142.526 0.02591 9 C24 c3 B 8 7 6 1.509 101.247 -0.970 -0.06583 10 H36 hc E 9 8 7 1.090 108.262 103.272 0.04427 11 H37 hc E 9 8 7 1.090 108.252 -139.556 0.04427 12 C26 ca B 8 7 6 1.375 121.405 -179.180 -0.18156 13 C27 ca B 12 8 7 1.399 118.241 -0.613 -0.17155 14 C28 ca B 13 12 8 1.403 120.871 -0.059 -0.15921 15 C29 ca S 14 13 12 1.388 122.162 0.615 -0.16621 16 H41 ha E 15 14 13 1.090 119.154 179.539 0.14868 17 H40 ha E 14 13 12 1.090 118.924 -179.413 0.14054 18 H39 ha E 13 12 8 1.090 119.589 179.941 0.15140 19 H38 ha E 12 8 7 1.090 120.857 179.377 0.14519 20 H33 h1 E 6 4 3 1.090 112.020 -41.524 0.10925 21 C23 c3 M 6 4 3 1.519 112.024 -161.525 0.17656 22 O4 oh S 21 6 4 1.420 110.250 -33.508 -0.64511 23 H35 ho E 22 21 6 1.030 109.526 176.742 0.41770 24 H34 h1 E 21 6 4 1.090 110.265 86.487 0.02709 LOOP C29 C30 C23 C24 IMPROPER C22 C29 C30 C25 C24 C26 C25 C30 C27 C25 C26 H37 C26 C28 C27 H38 C27 C29 C28 H39 C28 C30 C29 H40 DONE STOP 0 0 2 This is a remark line molecule.res NTC 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 C4 c3 M 3 2 1 1.540 111.208 180.000 0.43852 5 C5 c3 3 4 3 2 1.540 60.164 -173.508 -0.60902 6 H5 hc E 5 4 3 1.090 109.506 97.743 0.16914 7 H6 hc E 5 4 3 1.090 109.488 -142.283 0.16914 8 H7 hc E 5 4 3 1.090 109.518 -22.289 0.16914 9 C6 c3 3 4 3 2 1.386 154.711 -99.430 -0.60902 10 H8 hc E 9 4 3 1.089 109.520 -2.805 0.16914 11 H9 hc E 9 4 3 1.091 109.504 117.209 0.16914 12 H10 hc E 9 4 3 1.090 109.499 -122.819 0.16914 13 C7 c3 3 4 3 2 1.466 57.819 -38.818 -0.60902 14 H11 hc E 13 4 3 1.090 109.511 -103.357 0.16914 15 H12 hc E 13 4 3 1.090 109.501 16.650 0.16914 16 H13 hc E 13 4 3 1.090 109.484 136.667 0.16914 17 N2 n M 4 3 2 1.428 91.926 77.989 -0.39304 18 H4 hn E 17 4 3 1.030 114.826 68.427 0.25584 19 C3 c M 17 4 3 1.319 130.352 -111.575 0.58894 20 O1 o E 19 17 4 1.224 122.686 4.298 -0.58547 LOOP IMPROPER +M N2 C3 O1 DONE STOP 0 0 2 This is a remark line molecule.res PPH 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.14934 5 C1 c3 3 4 3 2 1.546 40.879 21.875 -0.04868 6 N1 n3 B 5 4 3 1.461 112.859 110.467 -0.26546 7 C9 c3 3 6 5 4 1.458 109.291 57.448 -0.06668 8 C8 c3 B 7 6 5 1.535 111.194 -57.880 -0.03742 9 H81 h1 E 8 7 6 1.104 108.613 177.513 0.07963 10 H82 h1 E 8 7 6 1.109 108.537 -67.236 0.07963 11 H91 h1 E 7 6 5 1.103 109.853 -177.533 0.09472 12 H92 h1 E 7 6 5 1.109 111.355 64.614 0.09472 13 C31 c3 3 6 5 4 1.472 114.554 -172.162 -0.18469 14 H42 h1 E 13 6 5 1.105 110.854 -61.077 0.10558 15 H43 h1 E 13 6 5 1.105 107.748 -175.538 0.10558 16 C32 ca S 13 6 5 1.514 114.184 64.164 -0.02210 17 C33 ca B 16 13 6 1.420 120.212 69.443 0.28178 18 H44 h4 E 17 16 13 1.086 121.128 0.645 0.07624 19 N5 nb S 17 16 13 1.334 124.256 -179.296 -0.57833 20 C34 ca B 19 17 16 1.343 118.110 -0.050 0.29874 21 H45 h4 E 20 19 17 1.087 114.998 179.911 0.07617 22 C35 ca B 20 19 17 1.396 122.448 0.160 -0.34007 23 H46 ha E 22 20 19 1.087 120.120 179.565 0.15936 24 C36 ca S 22 20 19 1.395 118.757 -0.128 -0.01406 25 H47 ha E 24 22 20 1.088 120.068 179.627 0.13163 26 H1 h1 E 5 4 3 1.109 108.992 -125.842 0.10908 27 H2 h1 E 5 4 3 1.103 107.269 -10.951 0.10908 28 H3 h1 E 4 3 2 1.112 77.162 156.912 0.10793 29 N3 n3 M 4 3 2 1.478 149.601 52.824 -0.37755 30 C10 c3 M 29 4 3 1.478 116.955 160.412 0.03084 31 H18 h1 E 30 29 4 1.103 111.074 15.484 0.08323 32 H19 h1 E 30 29 4 1.104 111.196 -100.722 0.08323 33 C11 c3 M 30 29 4 1.567 112.190 137.553 0.18863 34 H20 h1 E 33 30 29 1.109 108.432 34.777 0.04070 35 O2 oh S 33 30 29 1.427 107.927 151.753 -0.68288 36 H21 ho E 35 33 30 0.966 105.777 -164.201 0.43075 LOOP N3 C8 C36 C32 IMPROPER C31 C33 C32 C36 C32 H44 C33 N5 C35 H45 C34 N5 C34 C36 C35 H46 C32 C35 C36 H47 DONE STOP