0 0 2 This is a remark line molecule.res LIG 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 1.522 111.1 .0 .00000 4 O3 o M 3 2 1 1.540 111.208 180.000 -0.49803 5 C34 c M 4 3 2 1.211 54.631 62.760 0.76284 6 O4 oh S 5 4 3 1.258 118.045 169.153 -0.57741 7 H32 ho E 6 5 4 1.000 109.498 1.406 0.37039 8 C33 c3 M 5 4 3 1.580 121.201 -9.423 -0.09861 9 H30 hc E 8 5 4 1.000 106.927 -75.183 0.01089 10 H31 hc E 8 5 4 1.001 105.142 41.102 0.01089 11 C32 c3 M 8 5 4 1.599 116.117 162.248 -0.08632 12 H28 hc E 11 8 5 1.000 107.488 -58.342 0.03332 13 H29 hc E 11 8 5 1.000 107.433 59.277 0.03332 14 C29 c2 M 11 8 5 1.524 113.430 -179.594 0.00539 15 C30 c2 B 14 11 8 1.387 126.000 -88.950 -0.04774 16 C1 c2 S 15 14 11 1.384 124.429 0.363 -0.05478 17 H1 ha E 16 15 14 1.000 119.997 10.178 0.14163 18 N4 n2 E 15 14 11 1.332 110.996 -179.733 -0.03096 19 C28 c2 M 14 11 8 1.355 129.072 91.924 0.04986 20 C31 c3 3 19 14 11 1.573 124.412 0.611 -0.11010 21 H25 hc E 20 19 14 1.000 109.484 118.927 0.04487 22 H26 hc E 20 19 14 1.000 109.466 -1.071 0.04487 23 H27 hc E 20 19 14 1.000 109.499 -121.099 0.04487 24 C27 c2 M 19 14 11 1.394 107.199 179.699 -0.04213 25 C4 c2 M 24 19 14 1.356 125.510 -176.223 -0.02333 26 H4 ha E 25 24 19 1.001 119.982 2.817 0.06680 27 C23 c2 M 25 24 19 1.405 130.580 -177.117 -0.01116 28 C22 c2 B 27 25 24 1.400 128.172 169.300 -0.00812 29 C21 c2 S 28 27 25 1.367 106.018 -179.080 0.03395 30 C24 c3 3 29 28 27 1.550 127.117 179.513 -0.10656 31 H19 hc E 30 29 28 0.999 109.499 120.199 0.04248 32 H20 hc E 30 29 28 0.999 109.446 0.242 0.04248 33 H21 hc E 30 29 28 1.000 109.487 -119.738 0.04248 34 C25 ce B 28 27 25 1.373 122.534 1.096 -0.04479 35 C26 c2 B 34 28 27 1.393 130.630 -108.164 -0.19920 36 H23 ha E 35 34 28 1.001 119.967 -0.002 0.08927 37 H24 ha E 35 34 28 1.000 120.064 179.997 0.08927 38 H22 ha E 34 28 27 1.002 120.014 71.806 0.05384 39 N3 n2 M 27 25 24 1.358 122.088 -9.684 -0.03466 40 C20 c2 M 39 27 25 1.336 105.784 179.447 -0.00604 41 C3 c2 M 40 39 27 1.384 123.044 174.925 -0.03877 42 H3 ha E 41 40 39 1.000 111.640 -179.472 0.08116 43 C16 c2 M 41 40 39 1.388 128.363 0.595 -0.01882 44 C15 c2 B 43 41 40 1.425 124.718 -176.880 0.00196 45 C14 c2 S 44 43 41 1.402 105.683 -179.204 0.03689 46 C17 c3 3 45 44 43 1.535 128.147 179.733 -0.12330 47 H13 hc E 46 45 44 1.000 109.512 119.734 0.04702 48 H14 hc E 46 45 44 1.000 109.494 -0.205 0.04702 49 H15 hc E 46 45 44 1.000 109.559 -120.192 0.04702 50 C18 ce B 44 43 41 1.447 124.107 0.719 -0.05356 51 C19 c2 B 50 44 43 1.463 132.448 -170.561 -0.19654 52 H17 ha E 51 50 44 1.000 119.930 -0.095 0.08626 53 H18 ha E 51 50 44 1.000 119.993 -179.985 0.08626 54 H16 ha E 50 44 43 1.000 120.015 9.379 0.06166 55 N2 n2 M 43 41 40 1.345 123.600 3.981 -0.03414 56 C13 c2 M 55 43 41 1.358 106.292 179.671 -0.00669 57 C2 c2 M 56 55 43 1.415 120.875 178.229 -0.04714 58 H2 ha E 57 56 55 1.000 109.024 -169.827 0.06995 59 C8 c2 M 57 56 55 1.383 130.923 10.167 -0.04245 60 C7 c2 S 59 57 56 1.400 125.939 174.030 0.01142 61 C9 c3 3 60 59 57 1.604 127.321 -5.618 -0.10161 62 H5 hc E 61 60 59 1.000 109.480 -59.932 0.04739 63 H6 hc E 61 60 59 1.000 109.493 179.954 0.04739 64 H7 hc E 61 60 59 1.001 109.500 60.031 0.04739 65 N1 n2 M 59 57 56 1.334 123.074 -11.749 -0.02218 66 C5 c2 M 65 59 57 1.365 105.707 -175.177 -0.00770 67 C6 c2 M 66 65 59 1.381 110.602 0.097 0.02566 68 C10 c3 M 67 66 65 1.520 126.055 -179.003 -0.12325 69 H8 hc E 68 67 66 1.001 109.480 -30.777 0.03047 70 H9 hc E 68 67 66 1.000 109.499 -150.721 0.03047 71 C11 c3 M 68 67 66 1.545 110.947 89.298 -0.02936 72 H10 hc E 71 68 67 1.000 109.462 56.993 0.00661 73 H11 hc E 71 68 67 0.999 109.422 -62.989 0.00661 74 C12 c M 71 68 67 1.510 117.288 177.520 0.72325 75 O2 oh S 74 71 68 1.229 116.707 -149.066 -0.56997 76 H12 ho E 75 74 71 1.000 109.542 -179.974 0.37477 77 O1 o M 74 71 68 1.252 124.257 29.821 -0.49604 78 X 1 0 1 3.733 180.000 29.821 0.00000 79 X 1 0 1 3.733 180.000 29.821 0.00000 80 X 1 0 1 3.733 180.000 29.821 0.00000 81 X 1 0 1 3.733 180.000 29.821 0.00000 82 X 1 0 1 3.733 180.000 29.821 0.00000 83 X 1 0 1 3.733 180.000 29.821 0.00000 84 X 1 0 1 3.733 180.000 29.821 0.00000 85 X 1 0 1 3.733 180.000 29.821 0.00000 86 X 1 0 1 3.733 180.000 29.821 0.00000 87 X 1 0 1 3.733 180.000 29.821 0.00000 88 X 1 0 1 3.733 180.000 29.821 0.00000 89 X 1 0 1 3.733 180.000 29.821 0.00000 90 X 1 0 1 3.733 180.000 29.821 0.00000 91 X 1 0 1 3.733 180.000 29.821 0.00000 LOOP C5 C1 C27 N4 C20 C21 C13 C14 C6 C7 IMPROPER C33 O3 C34 O4 C30 C28 C29 C32 C29 C1 C30 N4 C30 C5 C1 H1 C29 C27 C28 C31 C28 C4 C27 N4 C27 C23 C4 H4 C4 C22 C23 N3 C23 C21 C22 C25 C22 C20 C21 C24 C22 C26 C25 H22 C25 H23 C26 H24 C21 C3 C20 N3 C20 C16 C3 H3 C3 C15 C16 N2 C16 C14 C15 C18 C15 C13 C14 C17 C15 C19 C18 H16 C18 H17 C19 H18 C14 C2 C13 N2 C13 C8 C2 H2 C2 C7 C8 N1 C8 C6 C7 C9 C1 C6 C5 N1 C7 C5 C6 C10 C11 O1 C12 O2 DONE STOP