COMPND HMDB0299198 HETATM 1 C1 UNL 1 -14.695 2.028 0.823 1.00 0.00 C HETATM 2 C2 UNL 1 -14.510 0.885 1.823 1.00 0.00 C HETATM 3 C3 UNL 1 -13.136 0.249 1.591 1.00 0.00 C HETATM 4 C4 UNL 1 -13.103 -0.253 0.184 1.00 0.00 C HETATM 5 C5 UNL 1 -11.774 -0.866 -0.124 1.00 0.00 C HETATM 6 C6 UNL 1 -10.664 0.127 0.055 1.00 0.00 C HETATM 7 O1 UNL 1 -10.950 1.223 -0.810 1.00 0.00 O HETATM 8 C7 UNL 1 -9.385 -0.441 -0.547 1.00 0.00 C HETATM 9 C8 UNL 1 -8.225 -0.089 -0.065 1.00 0.00 C HETATM 10 C9 UNL 1 -6.934 -0.615 -0.627 1.00 0.00 C HETATM 11 C10 UNL 1 -7.157 -1.385 -1.918 1.00 0.00 C HETATM 12 O2 UNL 1 -6.002 -2.083 -2.281 1.00 0.00 O HETATM 13 C11 UNL 1 -7.442 -0.306 -2.949 1.00 0.00 C HETATM 14 C12 UNL 1 -7.154 1.031 -2.275 1.00 0.00 C HETATM 15 O3 UNL 1 -6.462 1.875 -3.130 1.00 0.00 O HETATM 16 C13 UNL 1 -6.204 0.648 -1.090 1.00 0.00 C HETATM 17 C14 UNL 1 -4.861 0.460 -1.640 1.00 0.00 C HETATM 18 C15 UNL 1 -3.780 -0.120 -0.879 1.00 0.00 C HETATM 19 O4 UNL 1 -2.743 -0.336 -1.598 1.00 0.00 O HETATM 20 C16 UNL 1 -3.702 -0.476 0.515 1.00 0.00 C HETATM 21 C17 UNL 1 -4.272 0.402 1.546 1.00 0.00 C HETATM 22 C18 UNL 1 -3.752 1.766 1.747 1.00 0.00 C HETATM 23 C19 UNL 1 -2.332 1.904 2.172 1.00 0.00 C HETATM 24 C20 UNL 1 -1.285 1.463 1.253 1.00 0.00 C HETATM 25 O5 UNL 1 -1.318 1.853 0.051 1.00 0.00 O HETATM 26 O6 UNL 1 -0.266 0.649 1.643 1.00 0.00 O HETATM 27 C21 UNL 1 0.822 0.176 0.881 1.00 0.00 C HETATM 28 C22 UNL 1 0.494 -0.530 -0.367 1.00 0.00 C HETATM 29 O7 UNL 1 -0.257 -1.675 -0.200 1.00 0.00 O HETATM 30 C23 UNL 1 1.663 -0.801 -1.264 1.00 0.00 C HETATM 31 O8 UNL 1 2.551 -1.767 -1.030 1.00 0.00 O HETATM 32 C24 UNL 1 3.469 -2.125 -0.119 1.00 0.00 C HETATM 33 O9 UNL 1 3.632 -1.399 0.876 1.00 0.00 O HETATM 34 C25 UNL 1 4.238 -3.362 -0.346 1.00 0.00 C HETATM 35 C26 UNL 1 5.361 -3.625 0.530 1.00 0.00 C HETATM 36 C27 UNL 1 6.632 -2.935 0.574 1.00 0.00 C HETATM 37 C28 UNL 1 6.910 -1.525 0.770 1.00 0.00 C HETATM 38 C29 UNL 1 6.582 -0.535 -0.290 1.00 0.00 C HETATM 39 C30 UNL 1 6.997 0.847 0.116 1.00 0.00 C HETATM 40 C31 UNL 1 8.351 1.342 0.094 1.00 0.00 C HETATM 41 C32 UNL 1 9.532 0.690 0.649 1.00 0.00 C HETATM 42 C33 UNL 1 10.051 -0.463 -0.150 1.00 0.00 C HETATM 43 C34 UNL 1 11.241 -1.128 0.521 1.00 0.00 C HETATM 44 C35 UNL 1 12.396 -0.209 0.750 1.00 0.00 C HETATM 45 C36 UNL 1 12.978 0.406 -0.476 1.00 0.00 C HETATM 46 C37 UNL 1 14.143 1.322 -0.167 1.00 0.00 C HETATM 47 C38 UNL 1 14.654 1.891 -1.472 1.00 0.00 C HETATM 48 C39 UNL 1 13.770 2.449 0.738 1.00 0.00 C HETATM 49 H1 UNL 1 -13.684 2.419 0.541 1.00 0.00 H HETATM 50 H2 UNL 1 -15.285 2.813 1.328 1.00 0.00 H HETATM 51 H3 UNL 1 -15.205 1.648 -0.100 1.00 0.00 H HETATM 52 H4 UNL 1 -14.573 1.221 2.866 1.00 0.00 H HETATM 53 H5 UNL 1 -15.273 0.137 1.623 1.00 0.00 H HETATM 54 H6 UNL 1 -12.343 0.969 1.833 1.00 0.00 H HETATM 55 H7 UNL 1 -13.079 -0.585 2.302 1.00 0.00 H HETATM 56 H8 UNL 1 -13.859 -1.092 0.109 1.00 0.00 H HETATM 57 H9 UNL 1 -13.424 0.512 -0.564 1.00 0.00 H HETATM 58 H10 UNL 1 -11.793 -1.263 -1.163 1.00 0.00 H HETATM 59 H11 UNL 1 -11.654 -1.744 0.567 1.00 0.00 H HETATM 60 H12 UNL 1 -10.530 0.446 1.090 1.00 0.00 H HETATM 61 H13 UNL 1 -10.543 2.050 -0.432 1.00 0.00 H HETATM 62 H14 UNL 1 -9.547 -1.121 -1.359 1.00 0.00 H HETATM 63 H15 UNL 1 -8.152 0.601 0.759 1.00 0.00 H HETATM 64 H16 UNL 1 -6.364 -1.225 0.062 1.00 0.00 H HETATM 65 H17 UNL 1 -7.951 -2.139 -1.850 1.00 0.00 H HETATM 66 H18 UNL 1 -5.696 -2.605 -1.521 1.00 0.00 H HETATM 67 H19 UNL 1 -6.736 -0.422 -3.806 1.00 0.00 H HETATM 68 H20 UNL 1 -8.470 -0.353 -3.339 1.00 0.00 H HETATM 69 H21 UNL 1 -8.056 1.505 -1.869 1.00 0.00 H HETATM 70 H22 UNL 1 -6.571 1.636 -4.088 1.00 0.00 H HETATM 71 H23 UNL 1 -6.329 1.452 -0.342 1.00 0.00 H HETATM 72 H24 UNL 1 -4.474 1.480 -2.012 1.00 0.00 H HETATM 73 H25 UNL 1 -4.983 -0.064 -2.661 1.00 0.00 H HETATM 74 H26 UNL 1 -4.142 -1.517 0.696 1.00 0.00 H HETATM 75 H27 UNL 1 -2.607 -0.677 0.776 1.00 0.00 H HETATM 76 H28 UNL 1 -5.400 0.370 1.546 1.00 0.00 H HETATM 77 H29 UNL 1 -4.069 -0.161 2.545 1.00 0.00 H HETATM 78 H30 UNL 1 -4.380 2.226 2.584 1.00 0.00 H HETATM 79 H31 UNL 1 -3.959 2.435 0.866 1.00 0.00 H HETATM 80 H32 UNL 1 -2.103 2.985 2.466 1.00 0.00 H HETATM 81 H33 UNL 1 -2.164 1.374 3.161 1.00 0.00 H HETATM 82 H34 UNL 1 1.319 -0.562 1.597 1.00 0.00 H HETATM 83 H35 UNL 1 1.598 0.955 0.746 1.00 0.00 H HETATM 84 H36 UNL 1 -0.236 0.145 -0.989 1.00 0.00 H HETATM 85 H37 UNL 1 0.083 -2.447 -0.679 1.00 0.00 H HETATM 86 H38 UNL 1 2.264 0.186 -1.378 1.00 0.00 H HETATM 87 H39 UNL 1 1.279 -0.957 -2.344 1.00 0.00 H HETATM 88 H40 UNL 1 3.489 -4.215 -0.243 1.00 0.00 H HETATM 89 H41 UNL 1 4.551 -3.428 -1.442 1.00 0.00 H HETATM 90 H42 UNL 1 5.584 -4.782 0.491 1.00 0.00 H HETATM 91 H43 UNL 1 4.971 -3.611 1.639 1.00 0.00 H HETATM 92 H44 UNL 1 7.249 -3.229 -0.390 1.00 0.00 H HETATM 93 H45 UNL 1 7.289 -3.502 1.357 1.00 0.00 H HETATM 94 H46 UNL 1 6.192 -1.186 1.659 1.00 0.00 H HETATM 95 H47 UNL 1 7.885 -1.347 1.292 1.00 0.00 H HETATM 96 H48 UNL 1 5.544 -0.553 -0.585 1.00 0.00 H HETATM 97 H49 UNL 1 7.147 -0.816 -1.260 1.00 0.00 H HETATM 98 H50 UNL 1 6.540 1.065 1.157 1.00 0.00 H HETATM 99 H51 UNL 1 6.331 1.560 -0.510 1.00 0.00 H HETATM 100 H52 UNL 1 8.299 2.402 0.588 1.00 0.00 H HETATM 101 H53 UNL 1 8.568 1.677 -1.006 1.00 0.00 H HETATM 102 H54 UNL 1 10.396 1.438 0.695 1.00 0.00 H HETATM 103 H55 UNL 1 9.418 0.375 1.717 1.00 0.00 H HETATM 104 H56 UNL 1 10.412 -0.026 -1.148 1.00 0.00 H HETATM 105 H57 UNL 1 9.340 -1.209 -0.434 1.00 0.00 H HETATM 106 H58 UNL 1 10.925 -1.527 1.489 1.00 0.00 H HETATM 107 H59 UNL 1 11.586 -1.935 -0.166 1.00 0.00 H HETATM 108 H60 UNL 1 12.125 0.532 1.532 1.00 0.00 H HETATM 109 H61 UNL 1 13.194 -0.844 1.243 1.00 0.00 H HETATM 110 H62 UNL 1 13.345 -0.377 -1.172 1.00 0.00 H HETATM 111 H63 UNL 1 12.187 0.951 -1.034 1.00 0.00 H HETATM 112 H64 UNL 1 14.960 0.740 0.324 1.00 0.00 H HETATM 113 H65 UNL 1 15.434 1.287 -1.942 1.00 0.00 H HETATM 114 H66 UNL 1 13.789 2.084 -2.164 1.00 0.00 H HETATM 115 H67 UNL 1 15.076 2.890 -1.245 1.00 0.00 H HETATM 116 H68 UNL 1 13.896 2.176 1.824 1.00 0.00 H HETATM 117 H69 UNL 1 12.763 2.878 0.548 1.00 0.00 H HETATM 118 H70 UNL 1 14.502 3.268 0.580 1.00 0.00 H CONECT 1 2 49 50 51 CONECT 2 3 52 53 CONECT 3 4 54 55 CONECT 4 5 56 57 CONECT 5 6 58 59 CONECT 6 7 8 60 CONECT 7 61 CONECT 8 9 9 62 CONECT 9 10 63 CONECT 10 11 16 64 CONECT 11 12 13 65 CONECT 12 66 CONECT 13 14 67 68 CONECT 14 15 16 69 CONECT 15 70 CONECT 16 17 71 CONECT 17 18 72 73 CONECT 18 19 19 20 CONECT 20 21 74 75 CONECT 21 22 76 77 CONECT 22 23 78 79 CONECT 23 24 80 81 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 82 83 CONECT 28 29 30 84 CONECT 29 85 CONECT 30 31 86 87 CONECT 31 32 CONECT 32 33 33 34 CONECT 34 35 88 89 CONECT 35 36 90 91 CONECT 36 37 92 93 CONECT 37 38 94 95 CONECT 38 39 96 97 CONECT 39 40 98 99 CONECT 40 41 100 101 CONECT 41 42 102 103 CONECT 42 43 104 105 CONECT 43 44 106 107 CONECT 44 45 108 109 CONECT 45 46 110 111 CONECT 46 47 48 112 CONECT 47 113 114 115 CONECT 48 116 117 118 END