COMPND HMDB0259816 HETATM 1 C1 UNL 1 -9.501 4.302 1.169 1.00 0.00 C HETATM 2 C2 UNL 1 -8.343 3.618 0.504 1.00 0.00 C HETATM 3 O1 UNL 1 -7.899 2.481 1.169 1.00 0.00 O HETATM 4 P1 UNL 1 -6.621 1.846 0.311 1.00 0.00 P HETATM 5 O2 UNL 1 -5.740 3.009 -0.129 1.00 0.00 O HETATM 6 O3 UNL 1 -7.221 1.136 -1.096 1.00 0.00 O HETATM 7 C3 UNL 1 -8.351 0.340 -0.811 1.00 0.00 C HETATM 8 C4 UNL 1 -8.888 -0.299 -2.066 1.00 0.00 C HETATM 9 C5 UNL 1 -5.670 0.631 1.251 1.00 0.00 C HETATM 10 N1 UNL 1 -4.671 -0.006 0.434 1.00 0.00 N HETATM 11 C6 UNL 1 -4.650 -1.398 0.264 1.00 0.00 C HETATM 12 O4 UNL 1 -5.509 -2.100 0.833 1.00 0.00 O HETATM 13 C7 UNL 1 -3.627 -2.096 -0.582 1.00 0.00 C HETATM 14 O5 UNL 1 -3.929 -3.464 -0.488 1.00 0.00 O HETATM 15 C8 UNL 1 -3.900 -1.531 -1.966 1.00 0.00 C HETATM 16 O6 UNL 1 -5.109 -0.875 -2.076 1.00 0.00 O HETATM 17 C9 UNL 1 -2.861 -0.700 -2.607 1.00 0.00 C HETATM 18 C10 UNL 1 -2.689 -1.197 -4.017 1.00 0.00 C HETATM 19 C11 UNL 1 -4.007 -1.079 -4.819 1.00 0.00 C HETATM 20 C12 UNL 1 -3.229 0.729 -2.891 1.00 0.00 C HETATM 21 C13 UNL 1 -2.195 1.470 -3.222 1.00 0.00 C HETATM 22 C14 UNL 1 -0.754 0.970 -3.319 1.00 0.00 C HETATM 23 N2 UNL 1 -0.522 -0.177 -2.618 1.00 0.00 N HETATM 24 C15 UNL 1 -0.030 -1.408 -2.934 1.00 0.00 C HETATM 25 C16 UNL 1 -0.605 -2.457 -1.978 1.00 0.00 C HETATM 26 C17 UNL 1 -1.195 -1.556 -0.979 1.00 0.00 C HETATM 27 C18 UNL 1 -0.113 -1.353 -0.006 1.00 0.00 C HETATM 28 C19 UNL 1 1.010 -0.570 0.089 1.00 0.00 C HETATM 29 C20 UNL 1 1.893 -0.644 1.115 1.00 0.00 C HETATM 30 C21 UNL 1 3.111 0.293 1.211 1.00 0.00 C HETATM 31 C22 UNL 1 2.759 1.147 2.316 1.00 0.00 C HETATM 32 O7 UNL 1 2.493 2.362 2.119 1.00 0.00 O HETATM 33 O8 UNL 1 2.678 0.759 3.628 1.00 0.00 O HETATM 34 C23 UNL 1 2.334 1.599 4.696 1.00 0.00 C HETATM 35 C24 UNL 1 3.172 0.975 -0.125 1.00 0.00 C HETATM 36 C25 UNL 1 4.359 1.689 -0.590 1.00 0.00 C HETATM 37 C26 UNL 1 5.289 2.337 0.340 1.00 0.00 C HETATM 38 N3 UNL 1 6.446 1.447 0.512 1.00 0.00 N HETATM 39 C27 UNL 1 6.947 1.703 1.836 1.00 0.00 C HETATM 40 C28 UNL 1 5.912 0.930 2.709 1.00 0.00 C HETATM 41 C29 UNL 1 5.485 -0.284 1.967 1.00 0.00 C HETATM 42 C30 UNL 1 4.331 -0.540 1.337 1.00 0.00 C HETATM 43 N4 UNL 1 4.440 -1.793 0.796 1.00 0.00 N HETATM 44 C31 UNL 1 5.620 -2.332 1.064 1.00 0.00 C HETATM 45 C32 UNL 1 6.179 -3.553 0.739 1.00 0.00 C HETATM 46 C33 UNL 1 7.451 -3.893 1.142 1.00 0.00 C HETATM 47 C34 UNL 1 8.148 -2.982 1.879 1.00 0.00 C HETATM 48 C35 UNL 1 7.580 -1.765 2.199 1.00 0.00 C HETATM 49 C36 UNL 1 6.303 -1.411 1.799 1.00 0.00 C HETATM 50 C37 UNL 1 7.311 1.648 -0.582 1.00 0.00 C HETATM 51 C38 UNL 1 6.556 1.322 -1.846 1.00 0.00 C HETATM 52 O9 UNL 1 7.229 0.251 -2.442 1.00 0.00 O HETATM 53 C39 UNL 1 6.622 2.470 -2.828 1.00 0.00 C HETATM 54 C40 UNL 1 8.052 2.797 -3.217 1.00 0.00 C HETATM 55 C41 UNL 1 5.147 0.913 -1.643 1.00 0.00 C HETATM 56 C42 UNL 1 1.667 -1.552 2.128 1.00 0.00 C HETATM 57 O10 UNL 1 2.536 -1.682 3.202 1.00 0.00 O HETATM 58 C43 UNL 1 2.322 -2.608 4.249 1.00 0.00 C HETATM 59 C44 UNL 1 0.531 -2.368 2.069 1.00 0.00 C HETATM 60 C45 UNL 1 -0.364 -2.265 0.994 1.00 0.00 C HETATM 61 N5 UNL 1 -1.618 -2.944 0.688 1.00 0.00 N HETATM 62 C46 UNL 1 -1.944 -4.259 1.120 1.00 0.00 C HETATM 63 C47 UNL 1 -2.265 -1.933 -0.076 1.00 0.00 C HETATM 64 C48 UNL 1 -1.657 -0.434 -1.784 1.00 0.00 C HETATM 65 C49 UNL 1 -5.063 1.240 2.497 1.00 0.00 C HETATM 66 C50 UNL 1 -4.287 0.165 3.224 1.00 0.00 C HETATM 67 C51 UNL 1 -4.178 2.419 2.209 1.00 0.00 C HETATM 68 H1 UNL 1 -9.215 4.941 2.017 1.00 0.00 H HETATM 69 H2 UNL 1 -9.998 4.938 0.378 1.00 0.00 H HETATM 70 H3 UNL 1 -10.262 3.583 1.503 1.00 0.00 H HETATM 71 H4 UNL 1 -8.694 3.289 -0.506 1.00 0.00 H HETATM 72 H5 UNL 1 -7.512 4.359 0.351 1.00 0.00 H HETATM 73 H6 UNL 1 -9.138 0.942 -0.299 1.00 0.00 H HETATM 74 H7 UNL 1 -8.076 -0.467 -0.105 1.00 0.00 H HETATM 75 H8 UNL 1 -8.546 0.276 -2.965 1.00 0.00 H HETATM 76 H9 UNL 1 -10.008 -0.343 -2.077 1.00 0.00 H HETATM 77 H10 UNL 1 -8.535 -1.347 -2.102 1.00 0.00 H HETATM 78 H11 UNL 1 -6.365 -0.151 1.612 1.00 0.00 H HETATM 79 H12 UNL 1 -3.951 0.575 -0.042 1.00 0.00 H HETATM 80 H13 UNL 1 -4.895 -3.654 -0.584 1.00 0.00 H HETATM 81 H14 UNL 1 -4.048 -2.479 -2.570 1.00 0.00 H HETATM 82 H15 UNL 1 -5.816 -1.331 -1.517 1.00 0.00 H HETATM 83 H16 UNL 1 -2.422 -2.223 -4.175 1.00 0.00 H HETATM 84 H17 UNL 1 -1.995 -0.607 -4.651 1.00 0.00 H HETATM 85 H18 UNL 1 -4.324 -0.054 -4.956 1.00 0.00 H HETATM 86 H19 UNL 1 -4.770 -1.774 -4.428 1.00 0.00 H HETATM 87 H20 UNL 1 -3.789 -1.476 -5.837 1.00 0.00 H HETATM 88 H21 UNL 1 -4.217 1.066 -2.823 1.00 0.00 H HETATM 89 H22 UNL 1 -2.400 2.534 -3.443 1.00 0.00 H HETATM 90 H23 UNL 1 -0.358 1.089 -4.350 1.00 0.00 H HETATM 91 H24 UNL 1 -0.202 1.809 -2.773 1.00 0.00 H HETATM 92 H25 UNL 1 1.078 -1.404 -2.669 1.00 0.00 H HETATM 93 H26 UNL 1 -0.018 -1.760 -3.977 1.00 0.00 H HETATM 94 H27 UNL 1 0.230 -3.102 -1.550 1.00 0.00 H HETATM 95 H28 UNL 1 -1.262 -3.195 -2.427 1.00 0.00 H HETATM 96 H29 UNL 1 1.110 0.119 -0.738 1.00 0.00 H HETATM 97 H30 UNL 1 3.193 1.794 5.382 1.00 0.00 H HETATM 98 H31 UNL 1 1.909 2.554 4.395 1.00 0.00 H HETATM 99 H32 UNL 1 1.581 1.035 5.310 1.00 0.00 H HETATM 100 H33 UNL 1 3.042 0.108 -0.855 1.00 0.00 H HETATM 101 H34 UNL 1 2.253 1.635 -0.139 1.00 0.00 H HETATM 102 H35 UNL 1 3.955 2.558 -1.230 1.00 0.00 H HETATM 103 H36 UNL 1 5.751 3.254 -0.159 1.00 0.00 H HETATM 104 H37 UNL 1 4.942 2.719 1.283 1.00 0.00 H HETATM 105 H38 UNL 1 7.949 1.242 1.955 1.00 0.00 H HETATM 106 H39 UNL 1 6.973 2.749 2.135 1.00 0.00 H HETATM 107 H40 UNL 1 6.468 0.669 3.629 1.00 0.00 H HETATM 108 H41 UNL 1 5.143 1.634 2.958 1.00 0.00 H HETATM 109 H42 UNL 1 3.716 -2.313 0.230 1.00 0.00 H HETATM 110 H43 UNL 1 5.635 -4.283 0.155 1.00 0.00 H HETATM 111 H44 UNL 1 7.870 -4.873 0.868 1.00 0.00 H HETATM 112 H45 UNL 1 9.138 -3.184 2.223 1.00 0.00 H HETATM 113 H46 UNL 1 8.154 -1.043 2.793 1.00 0.00 H HETATM 114 H47 UNL 1 7.581 2.725 -0.628 1.00 0.00 H HETATM 115 H48 UNL 1 8.271 1.097 -0.490 1.00 0.00 H HETATM 116 H49 UNL 1 8.168 0.184 -2.156 1.00 0.00 H HETATM 117 H50 UNL 1 6.139 2.139 -3.796 1.00 0.00 H HETATM 118 H51 UNL 1 6.057 3.351 -2.521 1.00 0.00 H HETATM 119 H52 UNL 1 8.339 3.670 -2.588 1.00 0.00 H HETATM 120 H53 UNL 1 8.734 1.953 -3.127 1.00 0.00 H HETATM 121 H54 UNL 1 8.099 3.158 -4.274 1.00 0.00 H HETATM 122 H55 UNL 1 5.114 -0.151 -1.336 1.00 0.00 H HETATM 123 H56 UNL 1 4.637 0.942 -2.636 1.00 0.00 H HETATM 124 H57 UNL 1 2.099 -3.592 3.749 1.00 0.00 H HETATM 125 H58 UNL 1 3.261 -2.790 4.810 1.00 0.00 H HETATM 126 H59 UNL 1 1.473 -2.351 4.888 1.00 0.00 H HETATM 127 H60 UNL 1 0.338 -3.090 2.858 1.00 0.00 H HETATM 128 H61 UNL 1 -2.831 -4.294 1.804 1.00 0.00 H HETATM 129 H62 UNL 1 -2.143 -4.909 0.240 1.00 0.00 H HETATM 130 H63 UNL 1 -1.119 -4.718 1.680 1.00 0.00 H HETATM 131 H64 UNL 1 -2.346 -1.059 0.658 1.00 0.00 H HETATM 132 H65 UNL 1 -1.744 0.441 -1.088 1.00 0.00 H HETATM 133 H66 UNL 1 -5.857 1.588 3.195 1.00 0.00 H HETATM 134 H67 UNL 1 -3.828 0.582 4.161 1.00 0.00 H HETATM 135 H68 UNL 1 -5.010 -0.616 3.603 1.00 0.00 H HETATM 136 H69 UNL 1 -3.562 -0.368 2.596 1.00 0.00 H HETATM 137 H70 UNL 1 -3.655 2.655 3.182 1.00 0.00 H HETATM 138 H71 UNL 1 -3.398 2.243 1.470 1.00 0.00 H HETATM 139 H72 UNL 1 -4.801 3.314 1.991 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 71 72 CONECT 3 4 CONECT 4 5 5 6 9 CONECT 6 7 CONECT 7 8 73 74 CONECT 8 75 76 77 CONECT 9 10 65 78 CONECT 10 11 79 CONECT 11 12 12 13 CONECT 13 14 15 63 CONECT 14 80 CONECT 15 16 17 81 CONECT 16 82 CONECT 17 18 20 64 CONECT 18 19 83 84 CONECT 19 85 86 87 CONECT 20 21 21 88 CONECT 21 22 89 CONECT 22 23 90 91 CONECT 23 24 64 CONECT 24 25 92 93 CONECT 25 26 94 95 CONECT 26 27 63 64 CONECT 27 28 28 60 CONECT 28 29 96 CONECT 29 30 56 56 CONECT 30 31 35 42 CONECT 31 32 32 33 CONECT 33 34 CONECT 34 97 98 99 CONECT 35 36 100 101 CONECT 36 37 55 102 CONECT 37 38 103 104 CONECT 38 39 50 CONECT 39 40 105 106 CONECT 40 41 107 108 CONECT 41 42 42 49 CONECT 42 43 CONECT 43 44 109 CONECT 44 45 45 49 CONECT 45 46 110 CONECT 46 47 47 111 CONECT 47 48 112 CONECT 48 49 49 113 CONECT 50 51 114 115 CONECT 51 52 53 55 CONECT 52 116 CONECT 53 54 117 118 CONECT 54 119 120 121 CONECT 55 122 123 CONECT 56 57 59 CONECT 57 58 CONECT 58 124 125 126 CONECT 59 60 60 127 CONECT 60 61 CONECT 61 62 63 CONECT 62 128 129 130 CONECT 63 131 CONECT 64 132 CONECT 65 66 67 133 CONECT 66 134 135 136 CONECT 67 137 138 139 END