COMPND HMDB0034583 HETATM 1 C1 UNL 1 1.585 6.333 0.641 1.00 0.00 C HETATM 2 O1 UNL 1 2.677 6.260 -0.252 1.00 0.00 O HETATM 3 C2 UNL 1 2.991 5.122 -0.964 1.00 0.00 C HETATM 4 C3 UNL 1 2.251 3.946 -0.854 1.00 0.00 C HETATM 5 C4 UNL 1 2.585 2.848 -1.567 1.00 0.00 C HETATM 6 C5 UNL 1 1.865 1.574 -1.519 1.00 0.00 C HETATM 7 C6 UNL 1 2.339 0.684 -0.401 1.00 0.00 C HETATM 8 C7 UNL 1 3.625 0.487 0.119 1.00 0.00 C HETATM 9 C8 UNL 1 3.882 -0.383 1.122 1.00 0.00 C HETATM 10 O2 UNL 1 5.136 -0.575 1.632 1.00 0.00 O HETATM 11 C9 UNL 1 6.340 0.040 1.294 1.00 0.00 C HETATM 12 O3 UNL 1 7.320 -0.850 0.937 1.00 0.00 O HETATM 13 C10 UNL 1 8.501 -0.227 0.614 1.00 0.00 C HETATM 14 C11 UNL 1 9.682 -0.875 1.321 1.00 0.00 C HETATM 15 O4 UNL 1 9.879 -2.211 1.003 1.00 0.00 O HETATM 16 C12 UNL 1 10.225 -2.660 -0.269 1.00 0.00 C HETATM 17 O5 UNL 1 10.375 -1.796 -1.166 1.00 0.00 O HETATM 18 C13 UNL 1 10.401 -4.108 -0.507 1.00 0.00 C HETATM 19 C14 UNL 1 11.558 -4.659 0.286 1.00 0.00 C HETATM 20 C15 UNL 1 11.767 -6.086 0.061 1.00 0.00 C HETATM 21 O6 UNL 1 10.922 -6.995 0.239 1.00 0.00 O HETATM 22 N1 UNL 1 13.087 -6.283 -0.393 1.00 0.00 N HETATM 23 C16 UNL 1 13.723 -5.002 -0.410 1.00 0.00 C HETATM 24 C17 UNL 1 15.035 -4.643 -0.748 1.00 0.00 C HETATM 25 C18 UNL 1 15.446 -3.321 -0.656 1.00 0.00 C HETATM 26 C19 UNL 1 14.578 -2.352 -0.236 1.00 0.00 C HETATM 27 C20 UNL 1 13.294 -2.697 0.095 1.00 0.00 C HETATM 28 C21 UNL 1 12.855 -4.023 0.011 1.00 0.00 C HETATM 29 C22 UNL 1 8.533 1.256 0.775 1.00 0.00 C HETATM 30 O7 UNL 1 7.990 1.965 -0.294 1.00 0.00 O HETATM 31 C23 UNL 1 7.959 1.690 2.112 1.00 0.00 C HETATM 32 O8 UNL 1 7.547 3.012 1.965 1.00 0.00 O HETATM 33 C24 UNL 1 6.816 0.827 2.522 1.00 0.00 C HETATM 34 O9 UNL 1 7.154 -0.051 3.516 1.00 0.00 O HETATM 35 C25 UNL 1 2.796 -1.098 1.636 1.00 0.00 C HETATM 36 O10 UNL 1 3.062 -1.990 2.660 1.00 0.00 O HETATM 37 C26 UNL 1 1.531 -0.912 1.135 1.00 0.00 C HETATM 38 C27 UNL 1 1.275 -0.016 0.105 1.00 0.00 C HETATM 39 C28 UNL 1 0.002 0.379 -0.594 1.00 0.00 C HETATM 40 C29 UNL 1 -1.034 0.732 0.424 1.00 0.00 C HETATM 41 O11 UNL 1 -0.675 1.697 1.193 1.00 0.00 O HETATM 42 O12 UNL 1 -2.209 0.080 0.490 1.00 0.00 O HETATM 43 C30 UNL 1 -3.359 0.118 -0.273 1.00 0.00 C HETATM 44 C31 UNL 1 -3.230 0.570 -1.681 1.00 0.00 C HETATM 45 O13 UNL 1 -4.202 -0.116 -2.441 1.00 0.00 O HETATM 46 C32 UNL 1 -3.569 2.041 -1.570 1.00 0.00 C HETATM 47 C33 UNL 1 -2.335 2.904 -1.874 1.00 0.00 C HETATM 48 O14 UNL 1 -1.550 2.208 -2.792 1.00 0.00 O HETATM 49 C34 UNL 1 -0.273 1.754 -2.635 1.00 0.00 C HETATM 50 O15 UNL 1 0.370 1.416 -3.659 1.00 0.00 O HETATM 51 C35 UNL 1 0.400 1.638 -1.312 1.00 0.00 C HETATM 52 O16 UNL 1 -4.074 2.252 -0.318 1.00 0.00 O HETATM 53 C36 UNL 1 -4.413 1.068 0.278 1.00 0.00 C HETATM 54 C37 UNL 1 -4.267 1.065 1.787 1.00 0.00 C HETATM 55 O17 UNL 1 -4.641 -0.194 2.299 1.00 0.00 O HETATM 56 O18 UNL 1 -5.694 0.613 -0.018 1.00 0.00 O HETATM 57 C38 UNL 1 -6.701 1.502 0.361 1.00 0.00 C HETATM 58 O19 UNL 1 -7.418 0.992 1.368 1.00 0.00 O HETATM 59 C39 UNL 1 -8.691 0.486 1.129 1.00 0.00 C HETATM 60 C40 UNL 1 -8.689 -0.909 0.656 1.00 0.00 C HETATM 61 O20 UNL 1 -9.808 -1.556 0.443 1.00 0.00 O HETATM 62 C41 UNL 1 -10.758 -1.393 -0.448 1.00 0.00 C HETATM 63 O21 UNL 1 -12.028 -1.057 0.097 1.00 0.00 O HETATM 64 C42 UNL 1 -12.550 -2.089 0.833 1.00 0.00 C HETATM 65 C43 UNL 1 -13.891 -1.738 1.449 1.00 0.00 C HETATM 66 O22 UNL 1 -14.835 -1.413 0.480 1.00 0.00 O HETATM 67 C44 UNL 1 -12.743 -3.375 0.070 1.00 0.00 C HETATM 68 O23 UNL 1 -13.231 -4.363 0.928 1.00 0.00 O HETATM 69 C45 UNL 1 -11.426 -3.776 -0.532 1.00 0.00 C HETATM 70 O24 UNL 1 -10.491 -4.198 0.390 1.00 0.00 O HETATM 71 C46 UNL 1 -10.953 -2.612 -1.375 1.00 0.00 C HETATM 72 O25 UNL 1 -9.810 -2.874 -2.090 1.00 0.00 O HETATM 73 C47 UNL 1 -9.494 1.500 0.428 1.00 0.00 C HETATM 74 O26 UNL 1 -9.651 2.646 1.265 1.00 0.00 O HETATM 75 C48 UNL 1 -8.870 1.885 -0.863 1.00 0.00 C HETATM 76 O27 UNL 1 -9.494 3.107 -1.241 1.00 0.00 O HETATM 77 C49 UNL 1 -7.397 2.057 -0.827 1.00 0.00 C HETATM 78 O28 UNL 1 -6.868 1.429 -1.980 1.00 0.00 O HETATM 79 C50 UNL 1 3.694 2.908 -2.426 1.00 0.00 C HETATM 80 C51 UNL 1 4.440 4.068 -2.546 1.00 0.00 C HETATM 81 C52 UNL 1 4.079 5.178 -1.806 1.00 0.00 C HETATM 82 O29 UNL 1 4.822 6.340 -1.922 1.00 0.00 O HETATM 83 H1 UNL 1 1.633 5.506 1.369 1.00 0.00 H HETATM 84 H2 UNL 1 0.613 6.361 0.094 1.00 0.00 H HETATM 85 H3 UNL 1 1.650 7.322 1.159 1.00 0.00 H HETATM 86 H4 UNL 1 1.413 3.932 -0.189 1.00 0.00 H HETATM 87 H5 UNL 1 2.079 0.967 -2.440 1.00 0.00 H HETATM 88 H6 UNL 1 4.400 1.097 -0.356 1.00 0.00 H HETATM 89 H7 UNL 1 6.172 0.736 0.458 1.00 0.00 H HETATM 90 H8 UNL 1 8.660 -0.422 -0.489 1.00 0.00 H HETATM 91 H9 UNL 1 10.627 -0.297 1.090 1.00 0.00 H HETATM 92 H10 UNL 1 9.533 -0.759 2.406 1.00 0.00 H HETATM 93 H11 UNL 1 9.489 -4.604 -0.149 1.00 0.00 H HETATM 94 H12 UNL 1 10.512 -4.278 -1.598 1.00 0.00 H HETATM 95 H13 UNL 1 11.335 -4.425 1.363 1.00 0.00 H HETATM 96 H14 UNL 1 13.546 -7.194 -0.677 1.00 0.00 H HETATM 97 H15 UNL 1 15.731 -5.392 -1.079 1.00 0.00 H HETATM 98 H16 UNL 1 16.448 -3.093 -0.923 1.00 0.00 H HETATM 99 H17 UNL 1 14.894 -1.335 -0.166 1.00 0.00 H HETATM 100 H18 UNL 1 12.559 -1.984 0.438 1.00 0.00 H HETATM 101 H19 UNL 1 9.621 1.565 0.791 1.00 0.00 H HETATM 102 H20 UNL 1 7.683 2.868 -0.015 1.00 0.00 H HETATM 103 H21 UNL 1 8.787 1.622 2.855 1.00 0.00 H HETATM 104 H22 UNL 1 7.744 3.563 2.756 1.00 0.00 H HETATM 105 H23 UNL 1 5.916 1.412 2.831 1.00 0.00 H HETATM 106 H24 UNL 1 7.084 -1.005 3.260 1.00 0.00 H HETATM 107 H25 UNL 1 2.334 -2.543 3.104 1.00 0.00 H HETATM 108 H26 UNL 1 0.696 -1.473 1.545 1.00 0.00 H HETATM 109 H27 UNL 1 -0.263 -0.467 -1.217 1.00 0.00 H HETATM 110 H28 UNL 1 -3.831 -0.908 -0.220 1.00 0.00 H HETATM 111 H29 UNL 1 -2.282 0.379 -2.173 1.00 0.00 H HETATM 112 H30 UNL 1 -4.244 -1.016 -2.042 1.00 0.00 H HETATM 113 H31 UNL 1 -4.284 2.260 -2.396 1.00 0.00 H HETATM 114 H32 UNL 1 -2.682 3.842 -2.396 1.00 0.00 H HETATM 115 H33 UNL 1 -1.825 3.240 -0.972 1.00 0.00 H HETATM 116 H34 UNL 1 0.151 2.482 -0.649 1.00 0.00 H HETATM 117 H35 UNL 1 -4.845 1.876 2.270 1.00 0.00 H HETATM 118 H36 UNL 1 -3.203 1.180 2.113 1.00 0.00 H HETATM 119 H37 UNL 1 -5.183 -0.641 1.630 1.00 0.00 H HETATM 120 H38 UNL 1 -6.137 2.382 0.814 1.00 0.00 H HETATM 121 H39 UNL 1 -9.138 0.442 2.188 1.00 0.00 H HETATM 122 H40 UNL 1 -7.950 -1.483 1.321 1.00 0.00 H HETATM 123 H41 UNL 1 -8.099 -0.922 -0.346 1.00 0.00 H HETATM 124 H42 UNL 1 -10.555 -0.575 -1.161 1.00 0.00 H HETATM 125 H43 UNL 1 -11.871 -2.295 1.689 1.00 0.00 H HETATM 126 H44 UNL 1 -13.794 -0.953 2.235 1.00 0.00 H HETATM 127 H45 UNL 1 -14.253 -2.652 1.967 1.00 0.00 H HETATM 128 H46 UNL 1 -15.484 -2.132 0.306 1.00 0.00 H HETATM 129 H47 UNL 1 -13.476 -3.246 -0.746 1.00 0.00 H HETATM 130 H48 UNL 1 -12.509 -4.724 1.499 1.00 0.00 H HETATM 131 H49 UNL 1 -11.634 -4.640 -1.212 1.00 0.00 H HETATM 132 H50 UNL 1 -10.480 -3.714 1.230 1.00 0.00 H HETATM 133 H51 UNL 1 -11.765 -2.371 -2.091 1.00 0.00 H HETATM 134 H52 UNL 1 -9.998 -3.554 -2.770 1.00 0.00 H HETATM 135 H53 UNL 1 -10.530 1.161 0.283 1.00 0.00 H HETATM 136 H54 UNL 1 -8.830 2.791 1.800 1.00 0.00 H HETATM 137 H55 UNL 1 -9.180 1.184 -1.654 1.00 0.00 H HETATM 138 H56 UNL 1 -8.974 3.566 -1.935 1.00 0.00 H HETATM 139 H57 UNL 1 -7.164 3.137 -1.007 1.00 0.00 H HETATM 140 H58 UNL 1 -6.810 0.466 -1.806 1.00 0.00 H HETATM 141 H59 UNL 1 3.969 2.038 -2.999 1.00 0.00 H HETATM 142 H60 UNL 1 5.311 4.146 -3.205 1.00 0.00 H HETATM 143 H61 UNL 1 5.615 6.376 -2.534 1.00 0.00 H CONECT 1 2 83 84 85 CONECT 2 3 CONECT 3 4 4 81 CONECT 4 5 86 CONECT 5 6 79 79 CONECT 6 7 51 87 CONECT 7 8 8 38 CONECT 8 9 88 CONECT 9 10 35 35 CONECT 10 11 CONECT 11 12 33 89 CONECT 12 13 CONECT 13 14 29 90 CONECT 14 15 91 92 CONECT 15 16 CONECT 16 17 17 18 CONECT 18 19 93 94 CONECT 19 20 28 95 CONECT 20 21 21 22 CONECT 22 23 96 CONECT 23 24 24 28 CONECT 24 25 97 CONECT 25 26 26 98 CONECT 26 27 99 CONECT 27 28 28 100 CONECT 29 30 31 101 CONECT 30 102 CONECT 31 32 33 103 CONECT 32 104 CONECT 33 34 105 CONECT 34 106 CONECT 35 36 37 CONECT 36 107 CONECT 37 38 38 108 CONECT 38 39 CONECT 39 40 51 109 CONECT 40 41 41 42 CONECT 42 43 CONECT 43 44 53 110 CONECT 44 45 46 111 CONECT 45 112 CONECT 46 47 52 113 CONECT 47 48 114 115 CONECT 48 49 CONECT 49 50 50 51 CONECT 51 116 CONECT 52 53 CONECT 53 54 56 CONECT 54 55 117 118 CONECT 55 119 CONECT 56 57 CONECT 57 58 77 120 CONECT 58 59 CONECT 59 60 73 121 CONECT 60 61 122 123 CONECT 61 62 CONECT 62 63 71 124 CONECT 63 64 CONECT 64 65 67 125 CONECT 65 66 126 127 CONECT 66 128 CONECT 67 68 69 129 CONECT 68 130 CONECT 69 70 71 131 CONECT 70 132 CONECT 71 72 133 CONECT 72 134 CONECT 73 74 75 135 CONECT 74 136 CONECT 75 76 77 137 CONECT 76 138 CONECT 77 78 139 CONECT 78 140 CONECT 79 80 141 CONECT 80 81 81 142 CONECT 81 82 CONECT 82 143 END