COMPND HMDB0299210 HETATM 1 C1 UNL 1 -19.003 1.483 0.455 1.00 0.00 C HETATM 2 C2 UNL 1 -18.106 0.268 0.380 1.00 0.00 C HETATM 3 C3 UNL 1 -16.861 0.475 -0.420 1.00 0.00 C HETATM 4 C4 UNL 1 -15.976 1.587 0.144 1.00 0.00 C HETATM 5 C5 UNL 1 -14.777 1.646 -0.802 1.00 0.00 C HETATM 6 C6 UNL 1 -13.791 2.673 -0.441 1.00 0.00 C HETATM 7 C7 UNL 1 -12.571 2.343 -0.145 1.00 0.00 C HETATM 8 C8 UNL 1 -12.009 0.952 -0.122 1.00 0.00 C HETATM 9 C9 UNL 1 -11.519 0.770 1.271 1.00 0.00 C HETATM 10 C10 UNL 1 -10.301 0.501 1.624 1.00 0.00 C HETATM 11 C11 UNL 1 -9.262 0.344 0.627 1.00 0.00 C HETATM 12 C12 UNL 1 -8.018 0.083 1.027 1.00 0.00 C HETATM 13 C13 UNL 1 -6.981 -0.078 0.023 1.00 0.00 C HETATM 14 C14 UNL 1 -5.722 -0.329 0.382 1.00 0.00 C HETATM 15 C15 UNL 1 -4.633 -0.505 -0.605 1.00 0.00 C HETATM 16 S1 UNL 1 -3.135 0.331 -0.127 1.00 0.00 S HETATM 17 C16 UNL 1 -2.396 -0.364 1.330 1.00 0.00 C HETATM 18 C17 UNL 1 -1.230 0.535 1.733 1.00 0.00 C HETATM 19 N1 UNL 1 -1.790 1.846 1.994 1.00 0.00 N HETATM 20 C18 UNL 1 -0.268 0.606 0.569 1.00 0.00 C HETATM 21 O1 UNL 1 -0.104 1.721 -0.003 1.00 0.00 O HETATM 22 O2 UNL 1 0.418 -0.482 0.123 1.00 0.00 O HETATM 23 C19 UNL 1 1.332 -0.559 -0.906 1.00 0.00 C HETATM 24 C20 UNL 1 2.603 0.187 -0.604 1.00 0.00 C HETATM 25 O3 UNL 1 2.329 1.510 -0.375 1.00 0.00 O HETATM 26 C21 UNL 1 3.607 0.052 -1.705 1.00 0.00 C HETATM 27 O4 UNL 1 4.808 0.668 -1.412 1.00 0.00 O HETATM 28 C22 UNL 1 5.129 1.974 -1.228 1.00 0.00 C HETATM 29 O5 UNL 1 4.224 2.831 -1.333 1.00 0.00 O HETATM 30 C23 UNL 1 6.517 2.463 -0.900 1.00 0.00 C HETATM 31 C24 UNL 1 6.721 2.429 0.580 1.00 0.00 C HETATM 32 C25 UNL 1 8.088 2.940 0.931 1.00 0.00 C HETATM 33 C26 UNL 1 9.174 2.141 0.304 1.00 0.00 C HETATM 34 C27 UNL 1 9.122 0.715 0.741 1.00 0.00 C HETATM 35 C28 UNL 1 10.297 -0.044 0.033 1.00 0.00 C HETATM 36 C29 UNL 1 10.245 -1.453 0.452 1.00 0.00 C HETATM 37 C30 UNL 1 11.164 -2.459 -0.078 1.00 0.00 C HETATM 38 C31 UNL 1 12.606 -2.387 0.165 1.00 0.00 C HETATM 39 C32 UNL 1 13.305 -1.204 -0.369 1.00 0.00 C HETATM 40 C33 UNL 1 14.842 -1.345 -0.118 1.00 0.00 C HETATM 41 C34 UNL 1 15.431 -0.087 -0.705 1.00 0.00 C HETATM 42 C35 UNL 1 16.920 0.007 -0.584 1.00 0.00 C HETATM 43 C36 UNL 1 17.324 1.334 -1.221 1.00 0.00 C HETATM 44 C37 UNL 1 17.313 -0.060 0.867 1.00 0.00 C HETATM 45 C38 UNL 1 -4.442 -1.867 -1.148 1.00 0.00 C HETATM 46 O6 UNL 1 -3.356 -1.829 -2.025 1.00 0.00 O HETATM 47 C39 UNL 1 -4.301 -3.015 -0.226 1.00 0.00 C HETATM 48 C40 UNL 1 -5.460 -3.304 0.672 1.00 0.00 C HETATM 49 C41 UNL 1 -6.721 -3.621 -0.122 1.00 0.00 C HETATM 50 C42 UNL 1 -7.846 -3.890 0.803 1.00 0.00 C HETATM 51 O7 UNL 1 -7.753 -3.763 2.067 1.00 0.00 O HETATM 52 O8 UNL 1 -9.079 -4.302 0.308 1.00 0.00 O HETATM 53 H1 UNL 1 -18.771 2.122 -0.422 1.00 0.00 H HETATM 54 H2 UNL 1 -20.077 1.191 0.320 1.00 0.00 H HETATM 55 H3 UNL 1 -18.832 1.985 1.419 1.00 0.00 H HETATM 56 H4 UNL 1 -17.924 -0.159 1.375 1.00 0.00 H HETATM 57 H5 UNL 1 -18.701 -0.513 -0.171 1.00 0.00 H HETATM 58 H6 UNL 1 -16.314 -0.491 -0.433 1.00 0.00 H HETATM 59 H7 UNL 1 -17.154 0.705 -1.466 1.00 0.00 H HETATM 60 H8 UNL 1 -16.556 2.522 0.102 1.00 0.00 H HETATM 61 H9 UNL 1 -15.698 1.391 1.182 1.00 0.00 H HETATM 62 H10 UNL 1 -14.389 0.652 -1.061 1.00 0.00 H HETATM 63 H11 UNL 1 -15.271 1.980 -1.792 1.00 0.00 H HETATM 64 H12 UNL 1 -14.121 3.719 -0.432 1.00 0.00 H HETATM 65 H13 UNL 1 -11.874 3.135 0.115 1.00 0.00 H HETATM 66 H14 UNL 1 -11.159 0.968 -0.819 1.00 0.00 H HETATM 67 H15 UNL 1 -12.700 0.176 -0.424 1.00 0.00 H HETATM 68 H16 UNL 1 -12.265 0.873 2.072 1.00 0.00 H HETATM 69 H17 UNL 1 -10.061 0.392 2.691 1.00 0.00 H HETATM 70 H18 UNL 1 -9.432 0.421 -0.419 1.00 0.00 H HETATM 71 H19 UNL 1 -7.800 -0.005 2.069 1.00 0.00 H HETATM 72 H20 UNL 1 -7.157 -0.006 -1.033 1.00 0.00 H HETATM 73 H21 UNL 1 -5.525 -0.371 1.448 1.00 0.00 H HETATM 74 H22 UNL 1 -5.014 0.094 -1.558 1.00 0.00 H HETATM 75 H23 UNL 1 -3.123 -0.401 2.154 1.00 0.00 H HETATM 76 H24 UNL 1 -1.969 -1.393 1.130 1.00 0.00 H HETATM 77 H25 UNL 1 -0.685 0.140 2.601 1.00 0.00 H HETATM 78 H26 UNL 1 -1.676 2.458 1.159 1.00 0.00 H HETATM 79 H27 UNL 1 -2.793 1.747 2.251 1.00 0.00 H HETATM 80 H28 UNL 1 1.568 -1.650 -1.108 1.00 0.00 H HETATM 81 H29 UNL 1 0.873 -0.144 -1.843 1.00 0.00 H HETATM 82 H30 UNL 1 3.019 -0.218 0.356 1.00 0.00 H HETATM 83 H31 UNL 1 2.557 1.810 0.546 1.00 0.00 H HETATM 84 H32 UNL 1 3.130 0.529 -2.619 1.00 0.00 H HETATM 85 H33 UNL 1 3.788 -1.030 -1.925 1.00 0.00 H HETATM 86 H34 UNL 1 7.273 1.889 -1.462 1.00 0.00 H HETATM 87 H35 UNL 1 6.576 3.512 -1.248 1.00 0.00 H HETATM 88 H36 UNL 1 6.631 1.390 0.993 1.00 0.00 H HETATM 89 H37 UNL 1 5.969 3.061 1.121 1.00 0.00 H HETATM 90 H38 UNL 1 8.204 2.931 2.037 1.00 0.00 H HETATM 91 H39 UNL 1 8.148 4.030 0.656 1.00 0.00 H HETATM 92 H40 UNL 1 10.161 2.588 0.605 1.00 0.00 H HETATM 93 H41 UNL 1 9.158 2.162 -0.808 1.00 0.00 H HETATM 94 H42 UNL 1 9.297 0.662 1.833 1.00 0.00 H HETATM 95 H43 UNL 1 8.190 0.198 0.486 1.00 0.00 H HETATM 96 H44 UNL 1 11.167 0.550 0.283 1.00 0.00 H HETATM 97 H45 UNL 1 10.071 0.120 -1.046 1.00 0.00 H HETATM 98 H46 UNL 1 10.280 -1.467 1.604 1.00 0.00 H HETATM 99 H47 UNL 1 9.185 -1.820 0.223 1.00 0.00 H HETATM 100 H48 UNL 1 11.043 -2.476 -1.228 1.00 0.00 H HETATM 101 H49 UNL 1 10.802 -3.522 0.211 1.00 0.00 H HETATM 102 H50 UNL 1 13.100 -3.330 -0.275 1.00 0.00 H HETATM 103 H51 UNL 1 12.779 -2.479 1.284 1.00 0.00 H HETATM 104 H52 UNL 1 13.079 -0.314 0.272 1.00 0.00 H HETATM 105 H53 UNL 1 13.197 -1.054 -1.435 1.00 0.00 H HETATM 106 H54 UNL 1 14.995 -1.379 0.978 1.00 0.00 H HETATM 107 H55 UNL 1 15.202 -2.253 -0.590 1.00 0.00 H HETATM 108 H56 UNL 1 15.187 -0.070 -1.797 1.00 0.00 H HETATM 109 H57 UNL 1 14.920 0.805 -0.257 1.00 0.00 H HETATM 110 H58 UNL 1 17.368 -0.821 -1.167 1.00 0.00 H HETATM 111 H59 UNL 1 16.900 1.340 -2.231 1.00 0.00 H HETATM 112 H60 UNL 1 18.425 1.460 -1.215 1.00 0.00 H HETATM 113 H61 UNL 1 16.813 2.133 -0.654 1.00 0.00 H HETATM 114 H62 UNL 1 17.579 -1.118 1.094 1.00 0.00 H HETATM 115 H63 UNL 1 18.195 0.587 1.017 1.00 0.00 H HETATM 116 H64 UNL 1 16.448 0.234 1.486 1.00 0.00 H HETATM 117 H65 UNL 1 -5.335 -2.062 -1.859 1.00 0.00 H HETATM 118 H66 UNL 1 -3.550 -2.172 -2.922 1.00 0.00 H HETATM 119 H67 UNL 1 -4.160 -3.962 -0.852 1.00 0.00 H HETATM 120 H68 UNL 1 -3.403 -2.965 0.391 1.00 0.00 H HETATM 121 H69 UNL 1 -5.639 -2.625 1.487 1.00 0.00 H HETATM 122 H70 UNL 1 -5.210 -4.305 1.165 1.00 0.00 H HETATM 123 H71 UNL 1 -6.977 -2.840 -0.837 1.00 0.00 H HETATM 124 H72 UNL 1 -6.569 -4.570 -0.708 1.00 0.00 H HETATM 125 H73 UNL 1 -9.502 -5.143 0.705 1.00 0.00 H CONECT 1 2 53 54 55 CONECT 2 3 56 57 CONECT 3 4 58 59 CONECT 4 5 60 61 CONECT 5 6 62 63 CONECT 6 7 7 64 CONECT 7 8 65 CONECT 8 9 66 67 CONECT 9 10 10 68 CONECT 10 11 69 CONECT 11 12 12 70 CONECT 12 13 71 CONECT 13 14 14 72 CONECT 14 15 73 CONECT 15 16 45 74 CONECT 16 17 CONECT 17 18 75 76 CONECT 18 19 20 77 CONECT 19 78 79 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 80 81 CONECT 24 25 26 82 CONECT 25 83 CONECT 26 27 84 85 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 86 87 CONECT 31 32 88 89 CONECT 32 33 90 91 CONECT 33 34 92 93 CONECT 34 35 94 95 CONECT 35 36 96 97 CONECT 36 37 98 99 CONECT 37 38 100 101 CONECT 38 39 102 103 CONECT 39 40 104 105 CONECT 40 41 106 107 CONECT 41 42 108 109 CONECT 42 43 44 110 CONECT 43 111 112 113 CONECT 44 114 115 116 CONECT 45 46 47 117 CONECT 46 118 CONECT 47 48 119 120 CONECT 48 49 121 122 CONECT 49 50 123 124 CONECT 50 51 51 52 CONECT 52 125 END