COMPND HMDB0059598 HETATM 1 C1 UNL 1 -14.351 2.165 -0.277 1.00 0.00 C HETATM 2 C2 UNL 1 -13.962 0.801 0.239 1.00 0.00 C HETATM 3 C3 UNL 1 -14.612 0.617 1.594 1.00 0.00 C HETATM 4 C4 UNL 1 -14.425 -0.303 -0.678 1.00 0.00 C HETATM 5 O1 UNL 1 -14.044 -1.520 -0.157 1.00 0.00 O HETATM 6 P1 UNL 1 -14.517 -2.818 -1.106 1.00 0.00 P HETATM 7 O2 UNL 1 -13.439 -3.882 -0.986 1.00 0.00 O HETATM 8 O3 UNL 1 -14.617 -2.386 -2.743 1.00 0.00 O HETATM 9 O4 UNL 1 -15.968 -3.472 -0.573 1.00 0.00 O HETATM 10 C5 UNL 1 -12.447 0.692 0.358 1.00 0.00 C HETATM 11 O5 UNL 1 -12.051 1.703 1.262 1.00 0.00 O HETATM 12 C6 UNL 1 -11.812 0.985 -0.935 1.00 0.00 C HETATM 13 O6 UNL 1 -12.052 2.305 -1.422 1.00 0.00 O HETATM 14 N1 UNL 1 -11.130 0.247 -1.606 1.00 0.00 N HETATM 15 C7 UNL 1 -10.525 -0.962 -1.824 1.00 0.00 C HETATM 16 C8 UNL 1 -10.346 -1.842 -0.630 1.00 0.00 C HETATM 17 C9 UNL 1 -9.530 -1.312 0.464 1.00 0.00 C HETATM 18 O7 UNL 1 -9.770 -1.953 1.725 1.00 0.00 O HETATM 19 N2 UNL 1 -8.706 -0.437 0.439 1.00 0.00 N HETATM 20 C10 UNL 1 -8.009 0.510 -0.279 1.00 0.00 C HETATM 21 C11 UNL 1 -6.798 -0.036 -1.035 1.00 0.00 C HETATM 22 S1 UNL 1 -5.645 -0.760 0.151 1.00 0.00 S HETATM 23 C12 UNL 1 -4.913 0.464 1.240 1.00 0.00 C HETATM 24 C13 UNL 1 -4.019 1.400 0.465 1.00 0.00 C HETATM 25 N3 UNL 1 -3.401 2.400 1.270 1.00 0.00 N HETATM 26 C14 UNL 1 -2.364 2.318 1.986 1.00 0.00 C HETATM 27 O8 UNL 1 -1.904 3.410 2.709 1.00 0.00 O HETATM 28 C15 UNL 1 -1.594 1.061 2.089 1.00 0.00 C HETATM 29 C16 UNL 1 -0.150 1.247 1.618 1.00 0.00 C HETATM 30 N4 UNL 1 0.588 0.030 1.720 1.00 0.00 N HETATM 31 C17 UNL 1 0.988 -0.726 0.782 1.00 0.00 C HETATM 32 O9 UNL 1 1.700 -1.873 1.173 1.00 0.00 O HETATM 33 C18 UNL 1 0.782 -0.523 -0.661 1.00 0.00 C HETATM 34 O10 UNL 1 0.006 -1.598 -1.157 1.00 0.00 O HETATM 35 C19 UNL 1 2.083 -0.594 -1.439 1.00 0.00 C HETATM 36 C20 UNL 1 2.734 -1.968 -1.247 1.00 0.00 C HETATM 37 C21 UNL 1 1.752 -0.405 -2.902 1.00 0.00 C HETATM 38 C22 UNL 1 3.099 0.414 -0.954 1.00 0.00 C HETATM 39 O11 UNL 1 4.251 0.274 -1.723 1.00 0.00 O HETATM 40 P2 UNL 1 5.477 1.324 -1.298 1.00 0.00 P HETATM 41 O12 UNL 1 6.374 0.583 -0.303 1.00 0.00 O HETATM 42 O13 UNL 1 4.940 2.751 -0.584 1.00 0.00 O HETATM 43 O14 UNL 1 6.472 1.691 -2.622 1.00 0.00 O HETATM 44 P3 UNL 1 8.005 2.184 -2.106 1.00 0.00 P HETATM 45 O15 UNL 1 8.649 2.962 -3.238 1.00 0.00 O HETATM 46 O16 UNL 1 7.786 3.267 -0.826 1.00 0.00 O HETATM 47 O17 UNL 1 8.957 0.864 -1.648 1.00 0.00 O HETATM 48 C23 UNL 1 10.304 1.120 -1.782 1.00 0.00 C HETATM 49 C24 UNL 1 11.085 -0.084 -1.361 1.00 0.00 C HETATM 50 O18 UNL 1 12.471 0.149 -1.488 1.00 0.00 O HETATM 51 C25 UNL 1 13.093 -0.870 -0.813 1.00 0.00 C HETATM 52 N5 UNL 1 14.340 -0.378 -0.212 1.00 0.00 N HETATM 53 C26 UNL 1 14.722 0.860 0.057 1.00 0.00 C HETATM 54 N6 UNL 1 15.946 0.860 0.610 1.00 0.00 N HETATM 55 C27 UNL 1 16.375 -0.432 0.704 1.00 0.00 C HETATM 56 C28 UNL 1 17.526 -1.018 1.179 1.00 0.00 C HETATM 57 N7 UNL 1 18.583 -0.241 1.717 1.00 0.00 N HETATM 58 N8 UNL 1 17.624 -2.354 1.120 1.00 0.00 N HETATM 59 N9 UNL 1 16.646 -3.087 0.621 1.00 0.00 N HETATM 60 C29 UNL 1 15.524 -2.550 0.156 1.00 0.00 C HETATM 61 C30 UNL 1 15.337 -1.184 0.177 1.00 0.00 C HETATM 62 C31 UNL 1 12.191 -1.327 0.286 1.00 0.00 C HETATM 63 O19 UNL 1 11.802 -2.631 0.039 1.00 0.00 O HETATM 64 C32 UNL 1 10.969 -0.415 0.103 1.00 0.00 C HETATM 65 O20 UNL 1 9.801 -1.102 0.423 1.00 0.00 O HETATM 66 P4 UNL 1 9.079 -0.307 1.729 1.00 0.00 P HETATM 67 O21 UNL 1 7.753 -0.955 2.094 1.00 0.00 O HETATM 68 O22 UNL 1 8.860 1.343 1.436 1.00 0.00 O HETATM 69 O23 UNL 1 10.104 -0.436 3.093 1.00 0.00 O HETATM 70 H1 UNL 1 -15.389 2.397 0.108 1.00 0.00 H HETATM 71 H2 UNL 1 -13.647 2.904 0.162 1.00 0.00 H HETATM 72 H3 UNL 1 -14.377 2.184 -1.372 1.00 0.00 H HETATM 73 H4 UNL 1 -13.921 0.009 2.222 1.00 0.00 H HETATM 74 H5 UNL 1 -14.816 1.619 2.056 1.00 0.00 H HETATM 75 H6 UNL 1 -15.586 0.087 1.426 1.00 0.00 H HETATM 76 H7 UNL 1 -15.536 -0.206 -0.796 1.00 0.00 H HETATM 77 H8 UNL 1 -13.970 -0.145 -1.685 1.00 0.00 H HETATM 78 H9 UNL 1 -14.085 -2.989 -3.312 1.00 0.00 H HETATM 79 H10 UNL 1 -15.862 -4.411 -0.290 1.00 0.00 H HETATM 80 H11 UNL 1 -12.216 -0.296 0.782 1.00 0.00 H HETATM 81 H12 UNL 1 -11.719 2.491 0.760 1.00 0.00 H HETATM 82 H13 UNL 1 -11.334 2.969 -1.195 1.00 0.00 H HETATM 83 H14 UNL 1 -9.485 -0.815 -2.248 1.00 0.00 H HETATM 84 H15 UNL 1 -11.044 -1.620 -2.594 1.00 0.00 H HETATM 85 H16 UNL 1 -9.839 -2.813 -0.992 1.00 0.00 H HETATM 86 H17 UNL 1 -11.373 -2.162 -0.277 1.00 0.00 H HETATM 87 H18 UNL 1 -8.966 -2.463 2.086 1.00 0.00 H HETATM 88 H19 UNL 1 -8.612 1.033 -1.030 1.00 0.00 H HETATM 89 H20 UNL 1 -7.579 1.330 0.369 1.00 0.00 H HETATM 90 H21 UNL 1 -7.155 -0.815 -1.734 1.00 0.00 H HETATM 91 H22 UNL 1 -6.357 0.835 -1.580 1.00 0.00 H HETATM 92 H23 UNL 1 -4.308 -0.059 1.999 1.00 0.00 H HETATM 93 H24 UNL 1 -5.679 1.076 1.768 1.00 0.00 H HETATM 94 H25 UNL 1 -3.226 0.782 -0.015 1.00 0.00 H HETATM 95 H26 UNL 1 -4.614 1.869 -0.370 1.00 0.00 H HETATM 96 H27 UNL 1 -1.643 4.295 2.309 1.00 0.00 H HETATM 97 H28 UNL 1 -1.991 0.235 1.491 1.00 0.00 H HETATM 98 H29 UNL 1 -1.581 0.786 3.185 1.00 0.00 H HETATM 99 H30 UNL 1 0.308 1.982 2.312 1.00 0.00 H HETATM 100 H31 UNL 1 -0.216 1.669 0.609 1.00 0.00 H HETATM 101 H32 UNL 1 1.235 -2.531 1.759 1.00 0.00 H HETATM 102 H33 UNL 1 0.260 0.400 -0.909 1.00 0.00 H HETATM 103 H34 UNL 1 -0.945 -1.467 -0.905 1.00 0.00 H HETATM 104 H35 UNL 1 3.383 -2.180 -2.137 1.00 0.00 H HETATM 105 H36 UNL 1 1.991 -2.757 -1.140 1.00 0.00 H HETATM 106 H37 UNL 1 3.443 -1.934 -0.381 1.00 0.00 H HETATM 107 H38 UNL 1 2.240 0.492 -3.324 1.00 0.00 H HETATM 108 H39 UNL 1 2.045 -1.297 -3.492 1.00 0.00 H HETATM 109 H40 UNL 1 0.650 -0.294 -3.068 1.00 0.00 H HETATM 110 H41 UNL 1 3.369 0.111 0.086 1.00 0.00 H HETATM 111 H42 UNL 1 2.719 1.443 -0.905 1.00 0.00 H HETATM 112 H43 UNL 1 4.530 2.524 0.308 1.00 0.00 H HETATM 113 H44 UNL 1 7.138 3.948 -1.162 1.00 0.00 H HETATM 114 H45 UNL 1 10.543 1.304 -2.852 1.00 0.00 H HETATM 115 H46 UNL 1 10.653 2.005 -1.221 1.00 0.00 H HETATM 116 H47 UNL 1 10.866 -0.950 -2.011 1.00 0.00 H HETATM 117 H48 UNL 1 13.377 -1.688 -1.507 1.00 0.00 H HETATM 118 H49 UNL 1 14.149 1.753 -0.133 1.00 0.00 H HETATM 119 H50 UNL 1 18.721 0.717 1.350 1.00 0.00 H HETATM 120 H51 UNL 1 19.225 -0.577 2.456 1.00 0.00 H HETATM 121 H52 UNL 1 14.703 -3.149 -0.262 1.00 0.00 H HETATM 122 H53 UNL 1 12.638 -1.191 1.286 1.00 0.00 H HETATM 123 H54 UNL 1 10.856 -2.821 0.277 1.00 0.00 H HETATM 124 H55 UNL 1 11.143 0.474 0.709 1.00 0.00 H HETATM 125 H56 UNL 1 9.585 1.764 0.950 1.00 0.00 H HETATM 126 H57 UNL 1 9.624 -0.112 3.896 1.00 0.00 H CONECT 1 2 70 71 72 CONECT 2 3 4 10 CONECT 3 73 74 75 CONECT 4 5 76 77 CONECT 5 6 CONECT 6 7 7 8 9 CONECT 8 78 CONECT 9 79 CONECT 10 11 12 80 CONECT 11 81 CONECT 12 13 14 14 CONECT 13 82 CONECT 14 15 CONECT 15 16 83 84 CONECT 16 17 85 86 CONECT 17 18 19 19 CONECT 18 87 CONECT 19 20 CONECT 20 21 88 89 CONECT 21 22 90 91 CONECT 22 23 CONECT 23 24 92 93 CONECT 24 25 94 95 CONECT 25 26 26 CONECT 26 27 28 CONECT 27 96 CONECT 28 29 97 98 CONECT 29 30 99 100 CONECT 30 31 31 CONECT 31 32 33 CONECT 32 101 CONECT 33 34 35 102 CONECT 34 103 CONECT 35 36 37 38 CONECT 36 104 105 106 CONECT 37 107 108 109 CONECT 38 39 110 111 CONECT 39 40 CONECT 40 41 41 42 43 CONECT 42 112 CONECT 43 44 CONECT 44 45 45 46 47 CONECT 46 113 CONECT 47 48 CONECT 48 49 114 115 CONECT 49 50 64 116 CONECT 50 51 CONECT 51 52 62 117 CONECT 52 53 61 CONECT 53 54 54 118 CONECT 54 55 CONECT 55 56 56 61 CONECT 56 57 58 CONECT 57 119 120 CONECT 58 59 59 CONECT 59 60 CONECT 60 61 61 121 CONECT 62 63 64 122 CONECT 63 123 CONECT 64 65 124 CONECT 65 66 CONECT 66 67 67 68 69 CONECT 68 125 CONECT 69 126 END