COMPND HMDB0035450 HETATM 1 O1 UNL 1 -4.191 3.447 -0.782 1.00 0.00 O HETATM 2 C1 UNL 1 -2.982 3.457 -1.085 1.00 0.00 C HETATM 3 C2 UNL 1 -2.172 4.696 -1.063 1.00 0.00 C HETATM 4 C3 UNL 1 -2.636 5.870 -0.733 1.00 0.00 C HETATM 5 C4 UNL 1 -1.855 7.089 -0.708 1.00 0.00 C HETATM 6 C5 UNL 1 -0.522 7.157 -1.029 1.00 0.00 C HETATM 7 C6 UNL 1 0.216 8.318 -1.008 1.00 0.00 C HETATM 8 C7 UNL 1 -0.388 9.530 -0.641 1.00 0.00 C HETATM 9 O2 UNL 1 0.330 10.708 -0.611 1.00 0.00 O HETATM 10 C8 UNL 1 -1.709 9.464 -0.321 1.00 0.00 C HETATM 11 C9 UNL 1 -2.443 8.307 -0.343 1.00 0.00 C HETATM 12 O3 UNL 1 -2.360 2.286 -1.455 1.00 0.00 O HETATM 13 C10 UNL 1 -3.070 1.049 -1.500 1.00 0.00 C HETATM 14 C11 UNL 1 -2.062 0.023 -1.938 1.00 0.00 C HETATM 15 O4 UNL 1 -1.036 -0.008 -1.011 1.00 0.00 O HETATM 16 C12 UNL 1 0.065 -0.643 -1.693 1.00 0.00 C HETATM 17 O5 UNL 1 1.261 -0.252 -1.119 1.00 0.00 O HETATM 18 C13 UNL 1 1.473 0.413 0.035 1.00 0.00 C HETATM 19 C14 UNL 1 0.481 0.453 1.015 1.00 0.00 C HETATM 20 C15 UNL 1 0.741 1.154 2.168 1.00 0.00 C HETATM 21 C16 UNL 1 -0.220 1.219 3.172 1.00 0.00 C HETATM 22 O6 UNL 1 -1.404 0.582 3.006 1.00 0.00 O HETATM 23 C17 UNL 1 -2.510 0.554 3.886 1.00 0.00 C HETATM 24 O7 UNL 1 -3.640 0.477 3.185 1.00 0.00 O HETATM 25 C18 UNL 1 -4.393 -0.636 3.131 1.00 0.00 C HETATM 26 C19 UNL 1 -4.140 -1.351 1.798 1.00 0.00 C HETATM 27 O8 UNL 1 -2.804 -1.703 1.665 1.00 0.00 O HETATM 28 C20 UNL 1 -4.391 -1.576 4.272 1.00 0.00 C HETATM 29 O9 UNL 1 -4.848 -2.830 3.791 1.00 0.00 O HETATM 30 C21 UNL 1 -3.012 -1.769 4.784 1.00 0.00 C HETATM 31 O10 UNL 1 -2.356 -2.759 4.015 1.00 0.00 O HETATM 32 C22 UNL 1 -2.223 -0.528 4.875 1.00 0.00 C HETATM 33 O11 UNL 1 -0.852 -0.867 4.879 1.00 0.00 O HETATM 34 C23 UNL 1 0.068 1.934 4.321 1.00 0.00 C HETATM 35 C24 UNL 1 1.269 2.573 4.489 1.00 0.00 C HETATM 36 O12 UNL 1 1.553 3.300 5.663 1.00 0.00 O HETATM 37 C25 UNL 1 2.208 2.494 3.485 1.00 0.00 C HETATM 38 C26 UNL 1 1.944 1.779 2.315 1.00 0.00 C HETATM 39 O13 UNL 1 2.835 1.709 1.371 1.00 0.00 O1+ HETATM 40 C27 UNL 1 2.670 1.056 0.225 1.00 0.00 C HETATM 41 C28 UNL 1 3.747 1.062 -0.736 1.00 0.00 C HETATM 42 C29 UNL 1 3.754 0.523 -1.978 1.00 0.00 C HETATM 43 C30 UNL 1 4.857 0.573 -2.839 1.00 0.00 C HETATM 44 C31 UNL 1 6.020 1.191 -2.453 1.00 0.00 C HETATM 45 O14 UNL 1 7.134 1.259 -3.282 1.00 0.00 O HETATM 46 C32 UNL 1 6.013 1.740 -1.189 1.00 0.00 C HETATM 47 C33 UNL 1 4.951 1.701 -0.339 1.00 0.00 C HETATM 48 C34 UNL 1 -0.197 -2.089 -1.673 1.00 0.00 C HETATM 49 O15 UNL 1 0.713 -2.933 -1.990 1.00 0.00 O HETATM 50 C35 UNL 1 1.574 -3.758 -2.236 1.00 0.00 C HETATM 51 O16 UNL 1 1.376 -4.637 -3.341 1.00 0.00 O HETATM 52 C36 UNL 1 2.132 -5.772 -3.155 1.00 0.00 C HETATM 53 C37 UNL 1 1.688 -6.883 -4.110 1.00 0.00 C HETATM 54 O17 UNL 1 0.352 -7.207 -3.883 1.00 0.00 O HETATM 55 C38 UNL 1 3.587 -5.424 -3.329 1.00 0.00 C HETATM 56 O18 UNL 1 4.028 -6.165 -4.453 1.00 0.00 O HETATM 57 C39 UNL 1 3.702 -3.953 -3.589 1.00 0.00 C HETATM 58 O19 UNL 1 3.251 -3.724 -4.900 1.00 0.00 O HETATM 59 C40 UNL 1 2.935 -3.102 -2.605 1.00 0.00 C HETATM 60 O20 UNL 1 3.699 -2.845 -1.498 1.00 0.00 O HETATM 61 C41 UNL 1 -1.557 -2.389 -2.322 1.00 0.00 C HETATM 62 O21 UNL 1 -1.426 -2.742 -3.654 1.00 0.00 O HETATM 63 C42 UNL 1 -2.611 -1.354 -2.176 1.00 0.00 C HETATM 64 O22 UNL 1 -3.529 -1.368 -3.233 1.00 0.00 O HETATM 65 H1 UNL 1 -1.132 4.604 -1.340 1.00 0.00 H HETATM 66 H2 UNL 1 -3.692 5.919 -0.457 1.00 0.00 H HETATM 67 H3 UNL 1 -0.020 6.228 -1.315 1.00 0.00 H HETATM 68 H4 UNL 1 1.273 8.353 -1.263 1.00 0.00 H HETATM 69 H5 UNL 1 1.300 10.687 -0.859 1.00 0.00 H HETATM 70 H6 UNL 1 -2.193 10.406 -0.032 1.00 0.00 H HETATM 71 H7 UNL 1 -3.490 8.328 -0.077 1.00 0.00 H HETATM 72 H8 UNL 1 -3.949 1.098 -2.175 1.00 0.00 H HETATM 73 H9 UNL 1 -3.346 0.833 -0.457 1.00 0.00 H HETATM 74 H10 UNL 1 -1.614 0.400 -2.904 1.00 0.00 H HETATM 75 H11 UNL 1 -0.066 -0.123 -2.701 1.00 0.00 H HETATM 76 H12 UNL 1 -0.461 -0.054 0.934 1.00 0.00 H HETATM 77 H13 UNL 1 -2.467 1.536 4.449 1.00 0.00 H HETATM 78 H14 UNL 1 -5.473 -0.287 3.020 1.00 0.00 H HETATM 79 H15 UNL 1 -4.372 -0.629 0.987 1.00 0.00 H HETATM 80 H16 UNL 1 -4.838 -2.207 1.666 1.00 0.00 H HETATM 81 H17 UNL 1 -2.696 -2.613 1.276 1.00 0.00 H HETATM 82 H18 UNL 1 -5.117 -1.237 5.040 1.00 0.00 H HETATM 83 H19 UNL 1 -4.862 -3.509 4.520 1.00 0.00 H HETATM 84 H20 UNL 1 -3.118 -2.272 5.795 1.00 0.00 H HETATM 85 H21 UNL 1 -2.876 -3.588 4.104 1.00 0.00 H HETATM 86 H22 UNL 1 -2.388 -0.115 5.905 1.00 0.00 H HETATM 87 H23 UNL 1 -0.589 -1.088 3.951 1.00 0.00 H HETATM 88 H24 UNL 1 -0.670 1.989 5.106 1.00 0.00 H HETATM 89 H25 UNL 1 1.295 4.292 5.657 1.00 0.00 H HETATM 90 H26 UNL 1 3.158 2.993 3.605 1.00 0.00 H HETATM 91 H27 UNL 1 2.854 0.036 -2.334 1.00 0.00 H HETATM 92 H28 UNL 1 4.766 0.116 -3.809 1.00 0.00 H HETATM 93 H29 UNL 1 7.845 0.555 -3.283 1.00 0.00 H HETATM 94 H30 UNL 1 6.941 2.235 -0.875 1.00 0.00 H HETATM 95 H31 UNL 1 5.009 2.161 0.663 1.00 0.00 H HETATM 96 H32 UNL 1 -0.464 -2.290 -0.557 1.00 0.00 H HETATM 97 H33 UNL 1 1.912 -4.510 -1.428 1.00 0.00 H HETATM 98 H34 UNL 1 2.041 -6.147 -2.098 1.00 0.00 H HETATM 99 H35 UNL 1 1.795 -6.520 -5.157 1.00 0.00 H HETATM 100 H36 UNL 1 2.343 -7.759 -3.980 1.00 0.00 H HETATM 101 H37 UNL 1 -0.067 -6.420 -3.418 1.00 0.00 H HETATM 102 H38 UNL 1 4.219 -5.786 -2.487 1.00 0.00 H HETATM 103 H39 UNL 1 4.115 -5.541 -5.220 1.00 0.00 H HETATM 104 H40 UNL 1 4.764 -3.646 -3.543 1.00 0.00 H HETATM 105 H41 UNL 1 3.380 -2.776 -5.143 1.00 0.00 H HETATM 106 H42 UNL 1 2.739 -2.148 -3.136 1.00 0.00 H HETATM 107 H43 UNL 1 3.151 -2.853 -0.662 1.00 0.00 H HETATM 108 H44 UNL 1 -1.988 -3.325 -1.839 1.00 0.00 H HETATM 109 H45 UNL 1 -1.960 -3.508 -3.916 1.00 0.00 H HETATM 110 H46 UNL 1 -3.247 -1.574 -1.266 1.00 0.00 H HETATM 111 H47 UNL 1 -3.164 -1.093 -4.086 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 12 CONECT 3 4 4 65 CONECT 4 5 66 CONECT 5 6 6 11 CONECT 6 7 67 CONECT 7 8 8 68 CONECT 8 9 10 CONECT 9 69 CONECT 10 11 11 70 CONECT 11 71 CONECT 12 13 CONECT 13 14 72 73 CONECT 14 15 63 74 CONECT 15 16 CONECT 16 17 48 75 CONECT 17 18 CONECT 18 19 19 40 CONECT 19 20 76 CONECT 20 21 21 38 CONECT 21 22 34 CONECT 22 23 CONECT 23 24 32 77 CONECT 24 25 CONECT 25 26 28 78 CONECT 26 27 79 80 CONECT 27 81 CONECT 28 29 30 82 CONECT 29 83 CONECT 30 31 32 84 CONECT 31 85 CONECT 32 33 86 CONECT 33 87 CONECT 34 35 35 88 CONECT 35 36 37 CONECT 36 89 CONECT 37 38 38 90 CONECT 38 39 CONECT 39 40 40 CONECT 40 41 CONECT 41 42 42 47 CONECT 42 43 91 CONECT 43 44 44 92 CONECT 44 45 46 CONECT 45 93 CONECT 46 47 47 94 CONECT 47 95 CONECT 48 49 61 96 CONECT 49 50 CONECT 50 51 59 97 CONECT 51 52 CONECT 52 53 55 98 CONECT 53 54 99 100 CONECT 54 101 CONECT 55 56 57 102 CONECT 56 103 CONECT 57 58 59 104 CONECT 58 105 CONECT 59 60 106 CONECT 60 107 CONECT 61 62 63 108 CONECT 62 109 CONECT 63 64 110 CONECT 64 111 END