COMPND HMDB0030462 HETATM 1 N1 UNL 1 8.945 0.325 1.458 1.00 0.00 N HETATM 2 C1 UNL 1 9.984 0.724 0.833 1.00 0.00 C HETATM 3 N2 UNL 1 11.257 0.738 1.523 1.00 0.00 N HETATM 4 N3 UNL 1 9.990 1.164 -0.485 1.00 0.00 N HETATM 5 C2 UNL 1 9.405 0.592 -1.656 1.00 0.00 C HETATM 6 C3 UNL 1 10.042 -0.716 -1.979 1.00 0.00 C HETATM 7 C4 UNL 1 9.684 -1.786 -1.009 1.00 0.00 C HETATM 8 C5 UNL 1 8.259 -2.262 -1.065 1.00 0.00 C HETATM 9 N4 UNL 1 7.151 -1.523 -0.848 1.00 0.00 N HETATM 10 C6 UNL 1 6.026 -0.776 -0.630 1.00 0.00 C HETATM 11 O1 UNL 1 4.855 -1.338 -0.802 1.00 0.00 O HETATM 12 C7 UNL 1 5.915 0.623 -0.198 1.00 0.00 C HETATM 13 C8 UNL 1 4.793 1.307 -0.167 1.00 0.00 C HETATM 14 C9 UNL 1 3.530 0.787 -0.583 1.00 0.00 C HETATM 15 C10 UNL 1 3.315 0.160 -1.829 1.00 0.00 C HETATM 16 C11 UNL 1 2.144 -0.422 -2.181 1.00 0.00 C HETATM 17 O2 UNL 1 1.966 -1.046 -3.437 1.00 0.00 O HETATM 18 C12 UNL 1 1.063 -0.424 -1.303 1.00 0.00 C HETATM 19 C13 UNL 1 1.226 0.183 -0.087 1.00 0.00 C HETATM 20 C14 UNL 1 2.399 0.759 0.262 1.00 0.00 C HETATM 21 C15 UNL 1 -0.158 0.127 0.515 1.00 0.00 C HETATM 22 C16 UNL 1 -0.885 1.348 0.128 1.00 0.00 C HETATM 23 O3 UNL 1 -0.259 2.198 -0.625 1.00 0.00 O HETATM 24 N5 UNL 1 -2.186 1.742 0.457 1.00 0.00 N HETATM 25 C17 UNL 1 -2.757 2.989 -0.025 1.00 0.00 C HETATM 26 C18 UNL 1 -1.992 4.215 0.410 1.00 0.00 C HETATM 27 C19 UNL 1 -1.921 4.374 1.899 1.00 0.00 C HETATM 28 C20 UNL 1 -1.106 5.598 2.256 1.00 0.00 C HETATM 29 N6 UNL 1 -1.573 6.823 1.710 1.00 0.00 N HETATM 30 C21 UNL 1 -0.870 8.021 1.992 1.00 0.00 C HETATM 31 N7 UNL 1 0.065 8.037 2.885 1.00 0.00 N HETATM 32 N8 UNL 1 -1.171 9.219 1.290 1.00 0.00 N HETATM 33 C22 UNL 1 -0.710 -1.110 -0.060 1.00 0.00 C HETATM 34 C23 UNL 1 -2.113 -1.394 -0.043 1.00 0.00 C HETATM 35 C24 UNL 1 -2.915 -0.929 -1.117 1.00 0.00 C HETATM 36 C25 UNL 1 -4.246 -1.233 -1.154 1.00 0.00 C HETATM 37 C26 UNL 1 -4.880 -1.981 -0.180 1.00 0.00 C HETATM 38 O4 UNL 1 -6.224 -2.205 -0.367 1.00 0.00 O HETATM 39 C27 UNL 1 -7.034 -2.876 0.601 1.00 0.00 C HETATM 40 O5 UNL 1 -8.296 -2.575 0.361 1.00 0.00 O HETATM 41 C28 UNL 1 -9.332 -3.407 0.488 1.00 0.00 C HETATM 42 C29 UNL 1 -10.465 -2.944 -0.456 1.00 0.00 C HETATM 43 O6 UNL 1 -9.980 -2.962 -1.754 1.00 0.00 O HETATM 44 C30 UNL 1 -9.069 -4.835 0.147 1.00 0.00 C HETATM 45 O7 UNL 1 -10.094 -5.441 -0.572 1.00 0.00 O HETATM 46 C31 UNL 1 -7.718 -4.929 -0.599 1.00 0.00 C HETATM 47 O8 UNL 1 -7.454 -6.258 -0.817 1.00 0.00 O HETATM 48 C32 UNL 1 -6.711 -4.385 0.386 1.00 0.00 C HETATM 49 O9 UNL 1 -6.892 -4.979 1.631 1.00 0.00 O HETATM 50 C33 UNL 1 -4.112 -2.416 0.845 1.00 0.00 C HETATM 51 C34 UNL 1 -2.744 -2.127 0.916 1.00 0.00 C HETATM 52 O10 UNL 1 -0.232 -0.967 -1.437 1.00 0.00 O HETATM 53 H1 UNL 1 9.009 0.017 2.454 1.00 0.00 H HETATM 54 H2 UNL 1 11.267 0.921 2.526 1.00 0.00 H HETATM 55 H3 UNL 1 12.103 0.562 0.976 1.00 0.00 H HETATM 56 H4 UNL 1 10.506 2.098 -0.694 1.00 0.00 H HETATM 57 H5 UNL 1 8.330 0.450 -1.586 1.00 0.00 H HETATM 58 H6 UNL 1 9.584 1.266 -2.571 1.00 0.00 H HETATM 59 H7 UNL 1 11.150 -0.595 -2.072 1.00 0.00 H HETATM 60 H8 UNL 1 9.659 -1.087 -2.981 1.00 0.00 H HETATM 61 H9 UNL 1 10.295 -2.696 -1.359 1.00 0.00 H HETATM 62 H10 UNL 1 10.059 -1.646 0.026 1.00 0.00 H HETATM 63 H11 UNL 1 8.300 -3.195 -0.351 1.00 0.00 H HETATM 64 H12 UNL 1 8.222 -2.773 -2.123 1.00 0.00 H HETATM 65 H13 UNL 1 6.386 -2.640 -1.130 1.00 0.00 H HETATM 66 H14 UNL 1 6.857 1.086 0.110 1.00 0.00 H HETATM 67 H15 UNL 1 4.877 2.328 0.209 1.00 0.00 H HETATM 68 H16 UNL 1 4.136 0.207 -2.588 1.00 0.00 H HETATM 69 H17 UNL 1 1.182 -1.670 -3.504 1.00 0.00 H HETATM 70 H18 UNL 1 2.561 1.241 1.204 1.00 0.00 H HETATM 71 H19 UNL 1 -0.050 0.064 1.593 1.00 0.00 H HETATM 72 H20 UNL 1 -2.774 1.139 1.060 1.00 0.00 H HETATM 73 H21 UNL 1 -2.592 2.947 -1.148 1.00 0.00 H HETATM 74 H22 UNL 1 -3.826 3.008 0.195 1.00 0.00 H HETATM 75 H23 UNL 1 -0.997 4.217 -0.044 1.00 0.00 H HETATM 76 H24 UNL 1 -2.640 5.077 0.046 1.00 0.00 H HETATM 77 H25 UNL 1 -1.306 3.497 2.282 1.00 0.00 H HETATM 78 H26 UNL 1 -2.896 4.300 2.364 1.00 0.00 H HETATM 79 H27 UNL 1 -1.279 5.687 3.389 1.00 0.00 H HETATM 80 H28 UNL 1 -0.045 5.466 2.113 1.00 0.00 H HETATM 81 H29 UNL 1 -2.415 6.854 1.103 1.00 0.00 H HETATM 82 H30 UNL 1 0.562 8.922 3.076 1.00 0.00 H HETATM 83 H31 UNL 1 -2.136 9.542 1.111 1.00 0.00 H HETATM 84 H32 UNL 1 -0.363 9.807 0.923 1.00 0.00 H HETATM 85 H33 UNL 1 -0.068 -1.991 0.284 1.00 0.00 H HETATM 86 H34 UNL 1 -2.492 -0.349 -1.909 1.00 0.00 H HETATM 87 H35 UNL 1 -4.853 -0.861 -1.998 1.00 0.00 H HETATM 88 H36 UNL 1 -6.593 -2.611 1.598 1.00 0.00 H HETATM 89 H37 UNL 1 -9.798 -3.361 1.510 1.00 0.00 H HETATM 90 H38 UNL 1 -10.798 -1.944 -0.187 1.00 0.00 H HETATM 91 H39 UNL 1 -11.273 -3.662 -0.346 1.00 0.00 H HETATM 92 H40 UNL 1 -10.316 -3.747 -2.256 1.00 0.00 H HETATM 93 H41 UNL 1 -8.924 -5.417 1.092 1.00 0.00 H HETATM 94 H42 UNL 1 -9.823 -6.375 -0.817 1.00 0.00 H HETATM 95 H43 UNL 1 -7.785 -4.319 -1.532 1.00 0.00 H HETATM 96 H44 UNL 1 -6.485 -6.410 -1.029 1.00 0.00 H HETATM 97 H45 UNL 1 -5.659 -4.488 0.036 1.00 0.00 H HETATM 98 H46 UNL 1 -5.980 -5.145 1.996 1.00 0.00 H HETATM 99 H47 UNL 1 -4.566 -3.011 1.638 1.00 0.00 H HETATM 100 H48 UNL 1 -2.226 -2.515 1.782 1.00 0.00 H CONECT 1 2 2 53 CONECT 2 3 4 CONECT 3 54 55 CONECT 4 5 56 CONECT 5 6 57 58 CONECT 6 7 59 60 CONECT 7 8 61 62 CONECT 8 9 63 64 CONECT 9 10 65 CONECT 10 11 11 12 CONECT 12 13 13 66 CONECT 13 14 67 CONECT 14 15 15 20 CONECT 15 16 68 CONECT 16 17 18 18 CONECT 17 69 CONECT 18 19 52 CONECT 19 20 20 21 CONECT 20 70 CONECT 21 22 33 71 CONECT 22 23 23 24 CONECT 24 25 72 CONECT 25 26 73 74 CONECT 26 27 75 76 CONECT 27 28 77 78 CONECT 28 29 79 80 CONECT 29 30 81 CONECT 30 31 31 32 CONECT 31 82 CONECT 32 83 84 CONECT 33 34 52 85 CONECT 34 35 35 51 CONECT 35 36 86 CONECT 36 37 37 87 CONECT 37 38 50 CONECT 38 39 CONECT 39 40 48 88 CONECT 40 41 CONECT 41 42 44 89 CONECT 42 43 90 91 CONECT 43 92 CONECT 44 45 46 93 CONECT 45 94 CONECT 46 47 48 95 CONECT 47 96 CONECT 48 49 97 CONECT 49 98 CONECT 50 51 51 99 CONECT 51 100 END