COMPND HMDB0030442 HETATM 1 C1 UNL 1 4.026 -1.990 1.542 1.00 0.00 C HETATM 2 C2 UNL 1 3.620 -0.872 0.943 1.00 0.00 C HETATM 3 C3 UNL 1 2.752 -1.006 -0.266 1.00 0.00 C HETATM 4 O1 UNL 1 1.931 -2.139 -0.186 1.00 0.00 O HETATM 5 C4 UNL 1 1.924 0.240 -0.514 1.00 0.00 C HETATM 6 O2 UNL 1 0.609 -0.011 -0.776 1.00 0.00 O HETATM 7 C5 UNL 1 -0.323 0.745 -0.124 1.00 0.00 C HETATM 8 C6 UNL 1 -0.643 0.053 1.188 1.00 0.00 C HETATM 9 C7 UNL 1 -2.146 -0.211 1.057 1.00 0.00 C HETATM 10 C8 UNL 1 -2.497 0.850 0.035 1.00 0.00 C HETATM 11 C9 UNL 1 -3.855 0.750 -0.492 1.00 0.00 C HETATM 12 C10 UNL 1 -4.628 -0.306 -0.480 1.00 0.00 C HETATM 13 C11 UNL 1 -6.000 -0.279 -1.052 1.00 0.00 C HETATM 14 C12 UNL 1 -6.119 -1.159 -2.268 1.00 0.00 C HETATM 15 C13 UNL 1 -7.059 -0.606 -0.019 1.00 0.00 C HETATM 16 C14 UNL 1 -6.882 -1.960 0.579 1.00 0.00 C HETATM 17 C15 UNL 1 -8.100 -2.791 0.635 1.00 0.00 C HETATM 18 C16 UNL 1 -8.022 -4.238 0.876 1.00 0.00 C HETATM 19 C17 UNL 1 -9.283 -2.238 0.466 1.00 0.00 C HETATM 20 C18 UNL 1 -9.346 -0.770 0.222 1.00 0.00 C HETATM 21 O3 UNL 1 -10.525 -0.493 -0.438 1.00 0.00 O HETATM 22 C19 UNL 1 -10.972 0.789 -0.308 1.00 0.00 C HETATM 23 C20 UNL 1 -11.643 1.349 -1.526 1.00 0.00 C HETATM 24 C21 UNL 1 -12.870 0.631 -1.992 1.00 0.00 C HETATM 25 C22 UNL 1 -13.947 0.608 -0.920 1.00 0.00 C HETATM 26 O4 UNL 1 -13.382 1.421 -3.071 1.00 0.00 O HETATM 27 C23 UNL 1 -12.666 -0.726 -2.513 1.00 0.00 C HETATM 28 O5 UNL 1 -12.822 -0.937 -3.758 1.00 0.00 O HETATM 29 O6 UNL 1 -12.310 -1.780 -1.681 1.00 0.00 O HETATM 30 C24 UNL 1 -9.853 1.753 0.070 1.00 0.00 C HETATM 31 C25 UNL 1 -9.350 1.404 1.433 1.00 0.00 C HETATM 32 C26 UNL 1 -9.309 -0.089 1.573 1.00 0.00 C HETATM 33 O7 UNL 1 -10.451 -0.493 2.271 1.00 0.00 O HETATM 34 O8 UNL 1 -8.290 -0.363 -0.593 1.00 0.00 O HETATM 35 O9 UNL 1 -1.505 0.667 -0.901 1.00 0.00 O HETATM 36 C27 UNL 1 -0.006 2.186 0.042 1.00 0.00 C HETATM 37 C28 UNL 1 1.454 2.502 0.223 1.00 0.00 C HETATM 38 C29 UNL 1 2.161 1.236 0.597 1.00 0.00 C HETATM 39 O10 UNL 1 3.561 1.423 0.653 1.00 0.00 O HETATM 40 C30 UNL 1 4.039 0.420 1.492 1.00 0.00 C HETATM 41 C31 UNL 1 5.494 0.542 1.787 1.00 0.00 C HETATM 42 O11 UNL 1 5.703 1.780 2.410 1.00 0.00 O HETATM 43 C32 UNL 1 6.381 0.484 0.580 1.00 0.00 C HETATM 44 C33 UNL 1 7.810 0.623 1.062 1.00 0.00 C HETATM 45 C34 UNL 1 8.082 -0.545 2.018 1.00 0.00 C HETATM 46 C35 UNL 1 8.779 0.469 -0.091 1.00 0.00 C HETATM 47 O12 UNL 1 10.090 0.598 0.362 1.00 0.00 O HETATM 48 C36 UNL 1 10.887 -0.202 -0.477 1.00 0.00 C HETATM 49 C37 UNL 1 10.527 0.096 -1.895 1.00 0.00 C HETATM 50 C38 UNL 1 9.808 1.416 -2.073 1.00 0.00 C HETATM 51 C39 UNL 1 8.576 1.487 -1.173 1.00 0.00 C HETATM 52 C40 UNL 1 8.463 2.896 -0.642 1.00 0.00 C HETATM 53 O13 UNL 1 10.559 -1.525 -0.149 1.00 0.00 O HETATM 54 C41 UNL 1 11.316 -2.451 -0.839 1.00 0.00 C HETATM 55 C42 UNL 1 12.738 -2.352 -0.279 1.00 0.00 C HETATM 56 C43 UNL 1 13.251 -0.988 -0.691 1.00 0.00 C HETATM 57 C44 UNL 1 12.332 0.057 -0.149 1.00 0.00 C HETATM 58 C45 UNL 1 12.753 1.423 -0.598 1.00 0.00 C HETATM 59 H1 UNL 1 3.755 -2.986 1.193 1.00 0.00 H HETATM 60 H2 UNL 1 4.658 -1.966 2.426 1.00 0.00 H HETATM 61 H3 UNL 1 3.463 -1.208 -1.117 1.00 0.00 H HETATM 62 H4 UNL 1 2.492 -2.924 -0.407 1.00 0.00 H HETATM 63 H5 UNL 1 2.353 0.724 -1.441 1.00 0.00 H HETATM 64 H6 UNL 1 -0.116 -0.902 1.304 1.00 0.00 H HETATM 65 H7 UNL 1 -0.540 0.730 2.061 1.00 0.00 H HETATM 66 H8 UNL 1 -2.310 -1.199 0.574 1.00 0.00 H HETATM 67 H9 UNL 1 -2.674 -0.084 2.003 1.00 0.00 H HETATM 68 H10 UNL 1 -2.363 1.833 0.529 1.00 0.00 H HETATM 69 H11 UNL 1 -4.286 1.658 -0.951 1.00 0.00 H HETATM 70 H12 UNL 1 -4.250 -1.208 -0.044 1.00 0.00 H HETATM 71 H13 UNL 1 -6.200 0.759 -1.384 1.00 0.00 H HETATM 72 H14 UNL 1 -5.674 -2.154 -2.115 1.00 0.00 H HETATM 73 H15 UNL 1 -7.166 -1.192 -2.575 1.00 0.00 H HETATM 74 H16 UNL 1 -5.535 -0.657 -3.092 1.00 0.00 H HETATM 75 H17 UNL 1 -6.951 0.138 0.810 1.00 0.00 H HETATM 76 H18 UNL 1 -6.066 -2.534 0.062 1.00 0.00 H HETATM 77 H19 UNL 1 -6.508 -1.906 1.647 1.00 0.00 H HETATM 78 H20 UNL 1 -8.938 -4.641 1.380 1.00 0.00 H HETATM 79 H21 UNL 1 -7.983 -4.753 -0.124 1.00 0.00 H HETATM 80 H22 UNL 1 -7.114 -4.524 1.439 1.00 0.00 H HETATM 81 H23 UNL 1 -10.199 -2.850 0.507 1.00 0.00 H HETATM 82 H24 UNL 1 -11.678 0.838 0.578 1.00 0.00 H HETATM 83 H25 UNL 1 -10.877 1.337 -2.361 1.00 0.00 H HETATM 84 H26 UNL 1 -11.939 2.428 -1.369 1.00 0.00 H HETATM 85 H27 UNL 1 -13.921 -0.320 -0.318 1.00 0.00 H HETATM 86 H28 UNL 1 -13.875 1.494 -0.249 1.00 0.00 H HETATM 87 H29 UNL 1 -14.919 0.671 -1.420 1.00 0.00 H HETATM 88 H30 UNL 1 -13.229 2.373 -2.841 1.00 0.00 H HETATM 89 H31 UNL 1 -12.882 -2.005 -0.878 1.00 0.00 H HETATM 90 H32 UNL 1 -10.342 2.761 0.142 1.00 0.00 H HETATM 91 H33 UNL 1 -9.083 1.840 -0.696 1.00 0.00 H HETATM 92 H34 UNL 1 -10.044 1.848 2.200 1.00 0.00 H HETATM 93 H35 UNL 1 -8.368 1.893 1.625 1.00 0.00 H HETATM 94 H36 UNL 1 -8.435 -0.450 2.155 1.00 0.00 H HETATM 95 H37 UNL 1 -10.592 -1.481 2.216 1.00 0.00 H HETATM 96 H38 UNL 1 -0.517 2.568 0.970 1.00 0.00 H HETATM 97 H39 UNL 1 -0.437 2.768 -0.798 1.00 0.00 H HETATM 98 H40 UNL 1 1.846 2.833 -0.775 1.00 0.00 H HETATM 99 H41 UNL 1 1.639 3.327 0.923 1.00 0.00 H HETATM 100 H42 UNL 1 1.848 0.893 1.581 1.00 0.00 H HETATM 101 H43 UNL 1 3.498 0.558 2.465 1.00 0.00 H HETATM 102 H44 UNL 1 5.750 -0.224 2.548 1.00 0.00 H HETATM 103 H45 UNL 1 5.129 2.483 1.982 1.00 0.00 H HETATM 104 H46 UNL 1 6.233 -0.408 -0.034 1.00 0.00 H HETATM 105 H47 UNL 1 6.155 1.406 -0.026 1.00 0.00 H HETATM 106 H48 UNL 1 7.949 1.549 1.618 1.00 0.00 H HETATM 107 H49 UNL 1 7.761 -1.504 1.604 1.00 0.00 H HETATM 108 H50 UNL 1 9.208 -0.598 2.086 1.00 0.00 H HETATM 109 H51 UNL 1 7.733 -0.331 3.037 1.00 0.00 H HETATM 110 H52 UNL 1 8.637 -0.534 -0.538 1.00 0.00 H HETATM 111 H53 UNL 1 9.853 -0.694 -2.326 1.00 0.00 H HETATM 112 H54 UNL 1 11.451 0.164 -2.522 1.00 0.00 H HETATM 113 H55 UNL 1 10.469 2.278 -1.940 1.00 0.00 H HETATM 114 H56 UNL 1 9.450 1.437 -3.136 1.00 0.00 H HETATM 115 H57 UNL 1 7.680 1.184 -1.754 1.00 0.00 H HETATM 116 H58 UNL 1 9.117 3.565 -1.225 1.00 0.00 H HETATM 117 H59 UNL 1 8.807 2.962 0.413 1.00 0.00 H HETATM 118 H60 UNL 1 7.422 3.306 -0.758 1.00 0.00 H HETATM 119 H61 UNL 1 10.882 -3.443 -0.659 1.00 0.00 H HETATM 120 H62 UNL 1 11.335 -2.272 -1.934 1.00 0.00 H HETATM 121 H63 UNL 1 13.314 -3.182 -0.687 1.00 0.00 H HETATM 122 H64 UNL 1 12.630 -2.390 0.832 1.00 0.00 H HETATM 123 H65 UNL 1 14.251 -0.878 -0.207 1.00 0.00 H HETATM 124 H66 UNL 1 13.327 -0.973 -1.796 1.00 0.00 H HETATM 125 H67 UNL 1 12.419 0.036 0.962 1.00 0.00 H HETATM 126 H68 UNL 1 12.808 1.537 -1.695 1.00 0.00 H HETATM 127 H69 UNL 1 13.775 1.637 -0.168 1.00 0.00 H HETATM 128 H70 UNL 1 12.088 2.182 -0.170 1.00 0.00 H CONECT 1 2 2 59 60 CONECT 2 3 40 CONECT 3 4 5 61 CONECT 4 62 CONECT 5 6 38 63 CONECT 6 7 CONECT 7 8 35 36 CONECT 8 9 64 65 CONECT 9 10 66 67 CONECT 10 11 35 68 CONECT 11 12 12 69 CONECT 12 13 70 CONECT 13 14 15 71 CONECT 14 72 73 74 CONECT 15 16 34 75 CONECT 16 17 76 77 CONECT 17 18 19 19 CONECT 18 78 79 80 CONECT 19 20 81 CONECT 20 21 32 34 CONECT 21 22 CONECT 22 23 30 82 CONECT 23 24 83 84 CONECT 24 25 26 27 CONECT 25 85 86 87 CONECT 26 88 CONECT 27 28 28 29 CONECT 29 89 CONECT 30 31 90 91 CONECT 31 32 92 93 CONECT 32 33 94 CONECT 33 95 CONECT 36 37 96 97 CONECT 37 38 98 99 CONECT 38 39 100 CONECT 39 40 CONECT 40 41 101 CONECT 41 42 43 102 CONECT 42 103 CONECT 43 44 104 105 CONECT 44 45 46 106 CONECT 45 107 108 109 CONECT 46 47 51 110 CONECT 47 48 CONECT 48 49 53 57 CONECT 49 50 111 112 CONECT 50 51 113 114 CONECT 51 52 115 CONECT 52 116 117 118 CONECT 53 54 CONECT 54 55 119 120 CONECT 55 56 121 122 CONECT 56 57 123 124 CONECT 57 58 125 CONECT 58 126 127 128 END