COMPND HMDB0015111 HETATM 1 C1 UNL 1 0.347 -2.933 4.143 1.00 0.00 C HETATM 2 C2 UNL 1 0.642 -1.549 3.640 1.00 0.00 C HETATM 3 C3 UNL 1 0.547 -1.442 2.105 1.00 0.00 C HETATM 4 O1 UNL 1 -0.730 -1.803 1.785 1.00 0.00 O HETATM 5 C4 UNL 1 -2.005 -1.581 2.029 1.00 0.00 C HETATM 6 O2 UNL 1 -2.843 -2.471 1.579 1.00 0.00 O HETATM 7 C5 UNL 1 -2.634 -0.463 2.745 1.00 0.00 C HETATM 8 C6 UNL 1 -4.157 -0.633 2.848 1.00 0.00 C HETATM 9 C7 UNL 1 -2.249 0.882 2.340 1.00 0.00 C HETATM 10 O3 UNL 1 -1.422 1.467 3.069 1.00 0.00 O HETATM 11 C8 UNL 1 -2.699 1.674 1.178 1.00 0.00 C HETATM 12 C9 UNL 1 -3.734 2.641 1.731 1.00 0.00 C HETATM 13 C10 UNL 1 -3.104 0.953 -0.041 1.00 0.00 C HETATM 14 O4 UNL 1 -4.315 1.183 -0.560 1.00 0.00 O HETATM 15 C11 UNL 1 -5.327 0.367 -0.727 1.00 0.00 C HETATM 16 O5 UNL 1 -5.589 0.354 -2.135 1.00 0.00 O HETATM 17 C12 UNL 1 -6.344 -0.764 -2.484 1.00 0.00 C HETATM 18 C13 UNL 1 -6.299 -0.858 -3.987 1.00 0.00 C HETATM 19 C14 UNL 1 -7.780 -0.403 -2.077 1.00 0.00 C HETATM 20 C15 UNL 1 -7.707 -0.147 -0.584 1.00 0.00 C HETATM 21 N1 UNL 1 -9.020 0.164 -0.074 1.00 0.00 N HETATM 22 C16 UNL 1 -9.612 1.346 -0.599 1.00 0.00 C HETATM 23 C17 UNL 1 -9.179 0.004 1.333 1.00 0.00 C HETATM 24 C18 UNL 1 -6.681 0.899 -0.214 1.00 0.00 C HETATM 25 O6 UNL 1 -6.689 1.043 1.146 1.00 0.00 O HETATM 26 C19 UNL 1 -1.991 1.024 -1.142 1.00 0.00 C HETATM 27 C20 UNL 1 -1.697 2.429 -1.502 1.00 0.00 C HETATM 28 O7 UNL 1 -2.377 0.212 -2.170 1.00 0.00 O HETATM 29 C21 UNL 1 -1.609 0.097 -3.270 1.00 0.00 C HETATM 30 C22 UNL 1 -0.756 0.421 -0.524 1.00 0.00 C HETATM 31 C23 UNL 1 0.570 0.928 -0.956 1.00 0.00 C HETATM 32 C24 UNL 1 1.163 1.869 0.115 1.00 0.00 C HETATM 33 C25 UNL 1 1.553 -0.068 -1.397 1.00 0.00 C HETATM 34 O8 UNL 1 2.081 0.320 -2.489 1.00 0.00 O HETATM 35 C26 UNL 1 2.070 -1.320 -0.954 1.00 0.00 C HETATM 36 C27 UNL 1 1.303 -2.404 -1.720 1.00 0.00 C HETATM 37 C28 UNL 1 2.446 -1.763 0.366 1.00 0.00 C HETATM 38 N2 UNL 1 3.554 -1.139 1.026 1.00 0.00 N HETATM 39 C29 UNL 1 4.483 -0.181 0.609 1.00 0.00 C HETATM 40 C30 UNL 1 5.807 -0.602 0.087 1.00 0.00 C HETATM 41 C31 UNL 1 5.844 -1.447 -1.122 1.00 0.00 C HETATM 42 C32 UNL 1 7.294 -1.754 -1.510 1.00 0.00 C HETATM 43 N3 UNL 1 7.997 -0.492 -1.757 1.00 0.00 N HETATM 44 C33 UNL 1 8.096 0.203 -2.903 1.00 0.00 C HETATM 45 N4 UNL 1 8.853 1.307 -2.645 1.00 0.00 N HETATM 46 C34 UNL 1 9.236 1.327 -1.362 1.00 0.00 C HETATM 47 C35 UNL 1 10.033 2.319 -0.658 1.00 0.00 C HETATM 48 C36 UNL 1 10.374 2.147 0.662 1.00 0.00 C HETATM 49 C37 UNL 1 11.121 3.083 1.356 1.00 0.00 C HETATM 50 C38 UNL 1 11.536 4.221 0.707 1.00 0.00 C HETATM 51 N5 UNL 1 11.202 4.382 -0.575 1.00 0.00 N HETATM 52 C39 UNL 1 10.466 3.467 -1.271 1.00 0.00 C HETATM 53 C40 UNL 1 8.681 0.172 -0.810 1.00 0.00 C HETATM 54 C41 UNL 1 3.524 -1.700 2.360 1.00 0.00 C HETATM 55 O9 UNL 1 4.297 -1.390 3.299 1.00 0.00 O HETATM 56 O10 UNL 1 2.499 -2.636 2.419 1.00 0.00 O HETATM 57 C42 UNL 1 1.525 -2.300 1.395 1.00 0.00 C HETATM 58 C43 UNL 1 0.901 -3.633 1.040 1.00 0.00 C HETATM 59 H1 UNL 1 -0.100 -2.877 5.166 1.00 0.00 H HETATM 60 H2 UNL 1 -0.453 -3.417 3.527 1.00 0.00 H HETATM 61 H3 UNL 1 1.221 -3.591 4.115 1.00 0.00 H HETATM 62 H4 UNL 1 1.667 -1.292 3.978 1.00 0.00 H HETATM 63 H5 UNL 1 -0.046 -0.842 4.134 1.00 0.00 H HETATM 64 H6 UNL 1 0.740 -0.352 1.950 1.00 0.00 H HETATM 65 H7 UNL 1 -2.356 -0.635 3.838 1.00 0.00 H HETATM 66 H8 UNL 1 -4.668 -0.650 1.895 1.00 0.00 H HETATM 67 H9 UNL 1 -4.292 -1.647 3.307 1.00 0.00 H HETATM 68 H10 UNL 1 -4.507 0.095 3.575 1.00 0.00 H HETATM 69 H11 UNL 1 -1.874 2.369 0.852 1.00 0.00 H HETATM 70 H12 UNL 1 -3.209 3.431 2.314 1.00 0.00 H HETATM 71 H13 UNL 1 -4.181 3.222 0.876 1.00 0.00 H HETATM 72 H14 UNL 1 -4.455 2.195 2.407 1.00 0.00 H HETATM 73 H15 UNL 1 -3.075 -0.125 0.203 1.00 0.00 H HETATM 74 H16 UNL 1 -5.293 -0.670 -0.406 1.00 0.00 H HETATM 75 H17 UNL 1 -6.014 -1.683 -1.991 1.00 0.00 H HETATM 76 H18 UNL 1 -6.244 0.190 -4.406 1.00 0.00 H HETATM 77 H19 UNL 1 -5.330 -1.335 -4.314 1.00 0.00 H HETATM 78 H20 UNL 1 -7.094 -1.450 -4.438 1.00 0.00 H HETATM 79 H21 UNL 1 -8.076 0.471 -2.668 1.00 0.00 H HETATM 80 H22 UNL 1 -8.396 -1.292 -2.234 1.00 0.00 H HETATM 81 H23 UNL 1 -7.389 -1.098 -0.109 1.00 0.00 H HETATM 82 H24 UNL 1 -10.223 1.815 0.223 1.00 0.00 H HETATM 83 H25 UNL 1 -8.868 2.111 -0.874 1.00 0.00 H HETATM 84 H26 UNL 1 -10.335 1.137 -1.415 1.00 0.00 H HETATM 85 H27 UNL 1 -8.531 -0.777 1.756 1.00 0.00 H HETATM 86 H28 UNL 1 -9.098 0.984 1.820 1.00 0.00 H HETATM 87 H29 UNL 1 -10.241 -0.335 1.512 1.00 0.00 H HETATM 88 H30 UNL 1 -6.832 1.848 -0.770 1.00 0.00 H HETATM 89 H31 UNL 1 -6.923 1.991 1.352 1.00 0.00 H HETATM 90 H32 UNL 1 -0.935 2.943 -0.882 1.00 0.00 H HETATM 91 H33 UNL 1 -2.587 3.099 -1.477 1.00 0.00 H HETATM 92 H34 UNL 1 -1.317 2.514 -2.541 1.00 0.00 H HETATM 93 H35 UNL 1 -1.418 1.022 -3.860 1.00 0.00 H HETATM 94 H36 UNL 1 -2.208 -0.538 -4.003 1.00 0.00 H HETATM 95 H37 UNL 1 -0.680 -0.501 -3.141 1.00 0.00 H HETATM 96 H38 UNL 1 -0.779 -0.684 -0.692 1.00 0.00 H HETATM 97 H39 UNL 1 -0.802 0.598 0.575 1.00 0.00 H HETATM 98 H40 UNL 1 0.335 1.645 -1.777 1.00 0.00 H HETATM 99 H41 UNL 1 1.517 2.818 -0.333 1.00 0.00 H HETATM 100 H42 UNL 1 2.059 1.392 0.560 1.00 0.00 H HETATM 101 H43 UNL 1 0.423 2.152 0.881 1.00 0.00 H HETATM 102 H44 UNL 1 3.082 -1.417 -1.534 1.00 0.00 H HETATM 103 H45 UNL 1 1.929 -3.302 -1.919 1.00 0.00 H HETATM 104 H46 UNL 1 1.097 -2.018 -2.765 1.00 0.00 H HETATM 105 H47 UNL 1 0.363 -2.689 -1.297 1.00 0.00 H HETATM 106 H48 UNL 1 2.973 -2.799 0.163 1.00 0.00 H HETATM 107 H49 UNL 1 4.079 0.543 -0.157 1.00 0.00 H HETATM 108 H50 UNL 1 4.701 0.491 1.494 1.00 0.00 H HETATM 109 H51 UNL 1 6.332 0.369 -0.192 1.00 0.00 H HETATM 110 H52 UNL 1 6.487 -0.999 0.904 1.00 0.00 H HETATM 111 H53 UNL 1 5.304 -2.410 -1.031 1.00 0.00 H HETATM 112 H54 UNL 1 5.386 -0.903 -1.973 1.00 0.00 H HETATM 113 H55 UNL 1 7.330 -2.309 -2.453 1.00 0.00 H HETATM 114 H56 UNL 1 7.837 -2.289 -0.723 1.00 0.00 H HETATM 115 H57 UNL 1 7.641 -0.103 -3.829 1.00 0.00 H HETATM 116 H58 UNL 1 10.046 1.247 1.175 1.00 0.00 H HETATM 117 H59 UNL 1 11.357 2.884 2.398 1.00 0.00 H HETATM 118 H60 UNL 1 12.126 4.963 1.254 1.00 0.00 H HETATM 119 H61 UNL 1 10.225 3.650 -2.301 1.00 0.00 H HETATM 120 H62 UNL 1 8.826 -0.083 0.237 1.00 0.00 H HETATM 121 H63 UNL 1 0.975 -4.384 1.886 1.00 0.00 H HETATM 122 H64 UNL 1 1.460 -4.164 0.219 1.00 0.00 H HETATM 123 H65 UNL 1 -0.180 -3.562 0.860 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 62 63 CONECT 3 4 57 64 CONECT 4 5 CONECT 5 6 6 7 CONECT 7 8 9 65 CONECT 8 66 67 68 CONECT 9 10 10 11 CONECT 11 12 13 69 CONECT 12 70 71 72 CONECT 13 14 26 73 CONECT 14 15 CONECT 15 16 24 74 CONECT 16 17 CONECT 17 18 19 75 CONECT 18 76 77 78 CONECT 19 20 79 80 CONECT 20 21 24 81 CONECT 21 22 23 CONECT 22 82 83 84 CONECT 23 85 86 87 CONECT 24 25 88 CONECT 25 89 CONECT 26 27 28 30 CONECT 27 90 91 92 CONECT 28 29 CONECT 29 93 94 95 CONECT 30 31 96 97 CONECT 31 32 33 98 CONECT 32 99 100 101 CONECT 33 34 34 35 CONECT 35 36 37 102 CONECT 36 103 104 105 CONECT 37 38 57 106 CONECT 38 39 54 CONECT 39 40 107 108 CONECT 40 41 109 110 CONECT 41 42 111 112 CONECT 42 43 113 114 CONECT 43 44 53 CONECT 44 45 45 115 CONECT 45 46 CONECT 46 47 53 53 CONECT 47 48 48 52 CONECT 48 49 116 CONECT 49 50 50 117 CONECT 50 51 118 CONECT 51 52 52 CONECT 52 119 CONECT 53 120 CONECT 54 55 55 56 CONECT 56 57 CONECT 57 58 CONECT 58 121 122 123 END