COMPND HMDB0299565 HETATM 1 C1 UNL 1 15.700 -1.179 0.479 1.00 0.00 C HETATM 2 C2 UNL 1 14.296 -1.516 0.931 1.00 0.00 C HETATM 3 C3 UNL 1 13.815 -0.636 2.045 1.00 0.00 C HETATM 4 C4 UNL 1 13.350 -1.777 -0.176 1.00 0.00 C HETATM 5 C5 UNL 1 13.088 -0.758 -1.178 1.00 0.00 C HETATM 6 C6 UNL 1 12.515 0.551 -0.939 1.00 0.00 C HETATM 7 C7 UNL 1 11.138 0.731 -0.432 1.00 0.00 C HETATM 8 C8 UNL 1 10.757 0.242 0.894 1.00 0.00 C HETATM 9 C9 UNL 1 9.324 0.414 1.305 1.00 0.00 C HETATM 10 C10 UNL 1 8.283 -0.381 0.640 1.00 0.00 C HETATM 11 C11 UNL 1 8.090 -0.347 -0.817 1.00 0.00 C HETATM 12 C12 UNL 1 6.880 -1.202 -1.254 1.00 0.00 C HETATM 13 C13 UNL 1 5.589 -0.735 -0.673 1.00 0.00 C HETATM 14 C14 UNL 1 5.271 0.683 -1.051 1.00 0.00 C HETATM 15 C15 UNL 1 3.930 1.090 -0.503 1.00 0.00 C HETATM 16 C16 UNL 1 3.913 0.989 0.986 1.00 0.00 C HETATM 17 C17 UNL 1 2.516 1.385 1.513 1.00 0.00 C HETATM 18 C18 UNL 1 1.568 0.401 0.955 1.00 0.00 C HETATM 19 O1 UNL 1 1.999 -0.689 0.432 1.00 0.00 O HETATM 20 O2 UNL 1 0.185 0.549 0.934 1.00 0.00 O HETATM 21 C19 UNL 1 -0.651 -0.489 0.350 1.00 0.00 C HETATM 22 C20 UNL 1 -1.638 -0.956 1.338 1.00 0.00 C HETATM 23 O3 UNL 1 -2.406 0.026 1.917 1.00 0.00 O HETATM 24 C21 UNL 1 -1.179 0.037 -0.925 1.00 0.00 C HETATM 25 O4 UNL 1 -2.080 1.076 -0.883 1.00 0.00 O HETATM 26 C22 UNL 1 -3.420 1.075 -0.633 1.00 0.00 C HETATM 27 O5 UNL 1 -3.991 -0.030 -0.427 1.00 0.00 O HETATM 28 C23 UNL 1 -4.159 2.360 -0.614 1.00 0.00 C HETATM 29 C24 UNL 1 -4.085 3.066 -1.914 1.00 0.00 C HETATM 30 C25 UNL 1 -4.602 2.340 -3.108 1.00 0.00 C HETATM 31 C26 UNL 1 -3.921 1.078 -3.413 1.00 0.00 C HETATM 32 C27 UNL 1 -4.482 -0.083 -3.565 1.00 0.00 C HETATM 33 C28 UNL 1 -5.926 -0.371 -3.466 1.00 0.00 C HETATM 34 C29 UNL 1 -6.311 -1.379 -2.486 1.00 0.00 C HETATM 35 C30 UNL 1 -7.142 -1.233 -1.528 1.00 0.00 C HETATM 36 C31 UNL 1 -7.857 0.080 -1.286 1.00 0.00 C HETATM 37 C32 UNL 1 -7.586 0.449 0.109 1.00 0.00 C HETATM 38 C33 UNL 1 -8.434 0.675 1.066 1.00 0.00 C HETATM 39 C34 UNL 1 -9.880 0.640 1.053 1.00 0.00 C HETATM 40 C35 UNL 1 -10.603 0.400 -0.154 1.00 0.00 C HETATM 41 C36 UNL 1 -11.377 -0.658 -0.329 1.00 0.00 C HETATM 42 C37 UNL 1 -11.638 -1.736 0.625 1.00 0.00 C HETATM 43 C38 UNL 1 -13.118 -1.822 0.933 1.00 0.00 C HETATM 44 C39 UNL 1 -13.699 -0.579 1.526 1.00 0.00 C HETATM 45 C40 UNL 1 -15.178 -0.838 1.759 1.00 0.00 C HETATM 46 C41 UNL 1 -15.840 0.396 2.369 1.00 0.00 C HETATM 47 O6 UNL 1 -17.187 0.171 2.581 1.00 0.00 O HETATM 48 H1 UNL 1 16.215 -0.686 1.315 1.00 0.00 H HETATM 49 H2 UNL 1 16.293 -2.091 0.201 1.00 0.00 H HETATM 50 H3 UNL 1 15.723 -0.511 -0.382 1.00 0.00 H HETATM 51 H4 UNL 1 14.436 -2.544 1.430 1.00 0.00 H HETATM 52 H5 UNL 1 14.548 -0.649 2.915 1.00 0.00 H HETATM 53 H6 UNL 1 13.746 0.439 1.792 1.00 0.00 H HETATM 54 H7 UNL 1 12.882 -1.041 2.524 1.00 0.00 H HETATM 55 H8 UNL 1 12.454 -2.314 0.258 1.00 0.00 H HETATM 56 H9 UNL 1 13.804 -2.667 -0.784 1.00 0.00 H HETATM 57 H10 UNL 1 12.390 -1.270 -1.951 1.00 0.00 H HETATM 58 H11 UNL 1 14.036 -0.695 -1.841 1.00 0.00 H HETATM 59 H12 UNL 1 13.172 1.252 -0.350 1.00 0.00 H HETATM 60 H13 UNL 1 12.509 1.091 -1.960 1.00 0.00 H HETATM 61 H14 UNL 1 10.377 0.632 -1.254 1.00 0.00 H HETATM 62 H15 UNL 1 11.069 1.907 -0.306 1.00 0.00 H HETATM 63 H16 UNL 1 11.379 0.792 1.686 1.00 0.00 H HETATM 64 H17 UNL 1 10.991 -0.821 1.111 1.00 0.00 H HETATM 65 H18 UNL 1 9.041 1.511 1.311 1.00 0.00 H HETATM 66 H19 UNL 1 9.248 0.157 2.420 1.00 0.00 H HETATM 67 H20 UNL 1 7.292 -0.045 1.119 1.00 0.00 H HETATM 68 H21 UNL 1 8.312 -1.470 0.959 1.00 0.00 H HETATM 69 H22 UNL 1 8.923 -0.890 -1.379 1.00 0.00 H HETATM 70 H23 UNL 1 8.032 0.663 -1.235 1.00 0.00 H HETATM 71 H24 UNL 1 6.884 -1.130 -2.376 1.00 0.00 H HETATM 72 H25 UNL 1 7.115 -2.230 -0.982 1.00 0.00 H HETATM 73 H26 UNL 1 5.614 -0.926 0.415 1.00 0.00 H HETATM 74 H27 UNL 1 4.786 -1.363 -1.161 1.00 0.00 H HETATM 75 H28 UNL 1 5.194 0.683 -2.179 1.00 0.00 H HETATM 76 H29 UNL 1 6.046 1.402 -0.705 1.00 0.00 H HETATM 77 H30 UNL 1 3.126 0.559 -1.035 1.00 0.00 H HETATM 78 H31 UNL 1 3.734 2.183 -0.750 1.00 0.00 H HETATM 79 H32 UNL 1 4.037 -0.058 1.339 1.00 0.00 H HETATM 80 H33 UNL 1 4.685 1.676 1.379 1.00 0.00 H HETATM 81 H34 UNL 1 2.551 1.245 2.597 1.00 0.00 H HETATM 82 H35 UNL 1 2.318 2.419 1.228 1.00 0.00 H HETATM 83 H36 UNL 1 0.056 -1.344 0.046 1.00 0.00 H HETATM 84 H37 UNL 1 -1.060 -1.454 2.180 1.00 0.00 H HETATM 85 H38 UNL 1 -2.342 -1.720 0.903 1.00 0.00 H HETATM 86 H39 UNL 1 -2.515 -0.047 2.879 1.00 0.00 H HETATM 87 H40 UNL 1 -1.567 -0.823 -1.580 1.00 0.00 H HETATM 88 H41 UNL 1 -0.268 0.464 -1.496 1.00 0.00 H HETATM 89 H42 UNL 1 -5.191 2.286 -0.234 1.00 0.00 H HETATM 90 H43 UNL 1 -3.649 3.056 0.142 1.00 0.00 H HETATM 91 H44 UNL 1 -3.063 3.497 -2.093 1.00 0.00 H HETATM 92 H45 UNL 1 -4.732 3.993 -1.816 1.00 0.00 H HETATM 93 H46 UNL 1 -4.569 2.961 -4.034 1.00 0.00 H HETATM 94 H47 UNL 1 -5.704 2.188 -2.923 1.00 0.00 H HETATM 95 H48 UNL 1 -2.797 1.171 -3.522 1.00 0.00 H HETATM 96 H49 UNL 1 -3.781 -0.933 -3.792 1.00 0.00 H HETATM 97 H50 UNL 1 -6.552 0.520 -3.565 1.00 0.00 H HETATM 98 H51 UNL 1 -6.130 -0.916 -4.491 1.00 0.00 H HETATM 99 H52 UNL 1 -5.797 -2.377 -2.628 1.00 0.00 H HETATM 100 H53 UNL 1 -7.393 -2.046 -0.816 1.00 0.00 H HETATM 101 H54 UNL 1 -8.894 -0.043 -1.575 1.00 0.00 H HETATM 102 H55 UNL 1 -7.429 0.827 -1.991 1.00 0.00 H HETATM 103 H56 UNL 1 -6.505 0.527 0.377 1.00 0.00 H HETATM 104 H57 UNL 1 -7.947 0.944 2.072 1.00 0.00 H HETATM 105 H58 UNL 1 -10.241 1.702 1.406 1.00 0.00 H HETATM 106 H59 UNL 1 -10.182 -0.045 1.911 1.00 0.00 H HETATM 107 H60 UNL 1 -10.538 1.180 -0.956 1.00 0.00 H HETATM 108 H61 UNL 1 -11.868 -0.704 -1.319 1.00 0.00 H HETATM 109 H62 UNL 1 -11.008 -1.765 1.524 1.00 0.00 H HETATM 110 H63 UNL 1 -11.398 -2.722 0.103 1.00 0.00 H HETATM 111 H64 UNL 1 -13.337 -2.654 1.651 1.00 0.00 H HETATM 112 H65 UNL 1 -13.677 -2.032 -0.007 1.00 0.00 H HETATM 113 H66 UNL 1 -13.260 -0.300 2.515 1.00 0.00 H HETATM 114 H67 UNL 1 -13.637 0.246 0.787 1.00 0.00 H HETATM 115 H68 UNL 1 -15.720 -1.047 0.806 1.00 0.00 H HETATM 116 H69 UNL 1 -15.358 -1.681 2.438 1.00 0.00 H HETATM 117 H70 UNL 1 -15.692 1.280 1.704 1.00 0.00 H HETATM 118 H71 UNL 1 -15.327 0.583 3.336 1.00 0.00 H HETATM 119 H72 UNL 1 -17.712 0.510 1.795 1.00 0.00 H CONECT 1 2 48 49 50 CONECT 2 3 4 51 CONECT 3 52 53 54 CONECT 4 5 55 56 CONECT 5 6 57 58 CONECT 6 7 59 60 CONECT 7 8 61 62 CONECT 8 9 63 64 CONECT 9 10 65 66 CONECT 10 11 67 68 CONECT 11 12 69 70 CONECT 12 13 71 72 CONECT 13 14 73 74 CONECT 14 15 75 76 CONECT 15 16 77 78 CONECT 16 17 79 80 CONECT 17 18 81 82 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 24 83 CONECT 22 23 84 85 CONECT 23 86 CONECT 24 25 87 88 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 89 90 CONECT 29 30 91 92 CONECT 30 31 93 94 CONECT 31 32 32 95 CONECT 32 33 96 CONECT 33 34 97 98 CONECT 34 35 35 99 CONECT 35 36 100 CONECT 36 37 101 102 CONECT 37 38 38 103 CONECT 38 39 104 CONECT 39 40 105 106 CONECT 40 41 41 107 CONECT 41 42 108 CONECT 42 43 109 110 CONECT 43 44 111 112 CONECT 44 45 113 114 CONECT 45 46 115 116 CONECT 46 47 117 118 CONECT 47 119 END