COMPND HMDB0013463 HETATM 1 C1 UNL 1 -11.607 -4.867 -0.986 1.00 0.00 C HETATM 2 C2 UNL 1 -12.516 -4.629 0.176 1.00 0.00 C HETATM 3 C3 UNL 1 -11.968 -4.773 1.515 1.00 0.00 C HETATM 4 C4 UNL 1 -11.036 -3.978 2.251 1.00 0.00 C HETATM 5 C5 UNL 1 -9.719 -3.496 1.906 1.00 0.00 C HETATM 6 C6 UNL 1 -9.587 -2.286 1.070 1.00 0.00 C HETATM 7 C7 UNL 1 -10.157 -2.155 -0.245 1.00 0.00 C HETATM 8 C8 UNL 1 -9.467 -2.002 -1.345 1.00 0.00 C HETATM 9 C9 UNL 1 -7.996 -1.942 -1.392 1.00 0.00 C HETATM 10 C10 UNL 1 -7.525 -0.634 -1.978 1.00 0.00 C HETATM 11 C11 UNL 1 -6.026 -0.594 -1.997 1.00 0.00 C HETATM 12 C12 UNL 1 -5.472 -0.657 -0.610 1.00 0.00 C HETATM 13 C13 UNL 1 -3.921 -0.587 -0.741 1.00 0.00 C HETATM 14 C14 UNL 1 -3.313 -0.618 0.613 1.00 0.00 C HETATM 15 O1 UNL 1 -3.649 -1.790 1.314 1.00 0.00 O HETATM 16 C15 UNL 1 -1.827 -0.530 0.581 1.00 0.00 C HETATM 17 C16 UNL 1 -1.363 0.722 -0.025 1.00 0.00 C HETATM 18 O2 UNL 1 -2.142 1.552 -0.503 1.00 0.00 O HETATM 19 N1 UNL 1 0.056 1.002 -0.065 1.00 0.00 N HETATM 20 C17 UNL 1 0.559 2.222 -0.659 1.00 0.00 C HETATM 21 C18 UNL 1 1.070 3.080 0.496 1.00 0.00 C HETATM 22 O3 UNL 1 0.050 3.361 1.387 1.00 0.00 O HETATM 23 P1 UNL 1 0.631 4.297 2.675 1.00 0.00 P HETATM 24 O4 UNL 1 1.762 3.472 3.300 1.00 0.00 O HETATM 25 O5 UNL 1 -0.540 4.480 3.857 1.00 0.00 O1- HETATM 26 O6 UNL 1 1.305 5.746 2.191 1.00 0.00 O HETATM 27 C19 UNL 1 0.400 6.563 1.507 1.00 0.00 C HETATM 28 C20 UNL 1 1.115 7.819 1.140 1.00 0.00 C HETATM 29 N2 UNL 1 0.269 8.761 0.415 1.00 0.00 N1+ HETATM 30 C21 UNL 1 0.005 8.186 -0.883 1.00 0.00 C HETATM 31 C22 UNL 1 0.916 10.044 0.266 1.00 0.00 C HETATM 32 C23 UNL 1 -0.976 8.870 1.150 1.00 0.00 C HETATM 33 C24 UNL 1 1.733 1.839 -1.536 1.00 0.00 C HETATM 34 O7 UNL 1 1.357 0.947 -2.499 1.00 0.00 O HETATM 35 C25 UNL 1 2.851 1.344 -0.690 1.00 0.00 C HETATM 36 C26 UNL 1 3.097 0.067 -0.524 1.00 0.00 C HETATM 37 C27 UNL 1 4.190 -0.464 0.300 1.00 0.00 C HETATM 38 C28 UNL 1 5.110 0.540 0.894 1.00 0.00 C HETATM 39 C29 UNL 1 5.977 1.272 -0.073 1.00 0.00 C HETATM 40 C30 UNL 1 6.947 0.317 -0.812 1.00 0.00 C HETATM 41 C31 UNL 1 7.837 -0.315 0.194 1.00 0.00 C HETATM 42 C32 UNL 1 8.828 -1.230 -0.487 1.00 0.00 C HETATM 43 C33 UNL 1 8.094 -2.330 -1.191 1.00 0.00 C HETATM 44 C34 UNL 1 9.070 -3.234 -1.884 1.00 0.00 C HETATM 45 C35 UNL 1 10.036 -3.832 -0.909 1.00 0.00 C HETATM 46 C36 UNL 1 9.319 -4.622 0.138 1.00 0.00 C HETATM 47 C37 UNL 1 10.320 -5.187 1.108 1.00 0.00 C HETATM 48 C38 UNL 1 11.290 -6.093 0.395 1.00 0.00 C HETATM 49 C39 UNL 1 10.569 -7.246 -0.266 1.00 0.00 C HETATM 50 H1 UNL 1 -10.529 -4.921 -0.710 1.00 0.00 H HETATM 51 H2 UNL 1 -11.722 -4.059 -1.723 1.00 0.00 H HETATM 52 H3 UNL 1 -11.898 -5.805 -1.530 1.00 0.00 H HETATM 53 H4 UNL 1 -13.055 -3.651 0.005 1.00 0.00 H HETATM 54 H5 UNL 1 -13.369 -5.385 0.056 1.00 0.00 H HETATM 55 H6 UNL 1 -12.916 -4.867 2.212 1.00 0.00 H HETATM 56 H7 UNL 1 -11.662 -5.914 1.599 1.00 0.00 H HETATM 57 H8 UNL 1 -11.651 -3.086 2.706 1.00 0.00 H HETATM 58 H9 UNL 1 -10.877 -4.566 3.271 1.00 0.00 H HETATM 59 H10 UNL 1 -9.115 -3.252 2.869 1.00 0.00 H HETATM 60 H11 UNL 1 -9.051 -4.337 1.491 1.00 0.00 H HETATM 61 H12 UNL 1 -10.080 -1.390 1.676 1.00 0.00 H HETATM 62 H13 UNL 1 -8.510 -1.891 1.100 1.00 0.00 H HETATM 63 H14 UNL 1 -11.268 -2.138 -0.404 1.00 0.00 H HETATM 64 H15 UNL 1 -9.989 -1.910 -2.318 1.00 0.00 H HETATM 65 H16 UNL 1 -7.607 -2.744 -2.097 1.00 0.00 H HETATM 66 H17 UNL 1 -7.477 -2.130 -0.457 1.00 0.00 H HETATM 67 H18 UNL 1 -7.875 0.209 -1.332 1.00 0.00 H HETATM 68 H19 UNL 1 -7.927 -0.475 -3.006 1.00 0.00 H HETATM 69 H20 UNL 1 -5.611 -1.431 -2.612 1.00 0.00 H HETATM 70 H21 UNL 1 -5.754 0.369 -2.512 1.00 0.00 H HETATM 71 H22 UNL 1 -5.738 0.244 -0.017 1.00 0.00 H HETATM 72 H23 UNL 1 -5.712 -1.534 -0.021 1.00 0.00 H HETATM 73 H24 UNL 1 -3.754 0.311 -1.335 1.00 0.00 H HETATM 74 H25 UNL 1 -3.681 -1.519 -1.335 1.00 0.00 H HETATM 75 H26 UNL 1 -3.734 0.264 1.191 1.00 0.00 H HETATM 76 H27 UNL 1 -3.568 -1.560 2.285 1.00 0.00 H HETATM 77 H28 UNL 1 -1.391 -1.428 0.070 1.00 0.00 H HETATM 78 H29 UNL 1 -1.441 -0.525 1.649 1.00 0.00 H HETATM 79 H30 UNL 1 0.749 0.342 0.329 1.00 0.00 H HETATM 80 H31 UNL 1 -0.175 2.761 -1.238 1.00 0.00 H HETATM 81 H32 UNL 1 1.882 2.559 1.019 1.00 0.00 H HETATM 82 H33 UNL 1 1.389 4.039 0.066 1.00 0.00 H HETATM 83 H34 UNL 1 0.067 5.990 0.615 1.00 0.00 H HETATM 84 H35 UNL 1 -0.488 6.787 2.134 1.00 0.00 H HETATM 85 H36 UNL 1 1.430 8.334 2.073 1.00 0.00 H HETATM 86 H37 UNL 1 1.974 7.600 0.467 1.00 0.00 H HETATM 87 H38 UNL 1 0.768 7.411 -1.123 1.00 0.00 H HETATM 88 H39 UNL 1 -0.981 7.709 -0.886 1.00 0.00 H HETATM 89 H40 UNL 1 0.127 8.976 -1.663 1.00 0.00 H HETATM 90 H41 UNL 1 1.606 9.965 -0.615 1.00 0.00 H HETATM 91 H42 UNL 1 0.160 10.797 -0.012 1.00 0.00 H HETATM 92 H43 UNL 1 1.417 10.382 1.180 1.00 0.00 H HETATM 93 H44 UNL 1 -1.570 7.970 0.895 1.00 0.00 H HETATM 94 H45 UNL 1 -0.710 8.800 2.224 1.00 0.00 H HETATM 95 H46 UNL 1 -1.521 9.808 0.913 1.00 0.00 H HETATM 96 H47 UNL 1 2.124 2.753 -2.061 1.00 0.00 H HETATM 97 H48 UNL 1 2.094 0.417 -2.892 1.00 0.00 H HETATM 98 H49 UNL 1 3.433 2.092 -0.189 1.00 0.00 H HETATM 99 H50 UNL 1 2.446 -0.655 -1.035 1.00 0.00 H HETATM 100 H51 UNL 1 3.731 -1.087 1.102 1.00 0.00 H HETATM 101 H52 UNL 1 4.813 -1.165 -0.322 1.00 0.00 H HETATM 102 H53 UNL 1 5.734 0.138 1.709 1.00 0.00 H HETATM 103 H54 UNL 1 4.431 1.310 1.401 1.00 0.00 H HETATM 104 H55 UNL 1 5.494 1.820 -0.878 1.00 0.00 H HETATM 105 H56 UNL 1 6.616 2.020 0.466 1.00 0.00 H HETATM 106 H57 UNL 1 6.312 -0.336 -1.404 1.00 0.00 H HETATM 107 H58 UNL 1 7.555 0.940 -1.503 1.00 0.00 H HETATM 108 H59 UNL 1 8.402 0.514 0.695 1.00 0.00 H HETATM 109 H60 UNL 1 7.265 -0.869 0.983 1.00 0.00 H HETATM 110 H61 UNL 1 9.372 -0.587 -1.240 1.00 0.00 H HETATM 111 H62 UNL 1 9.532 -1.603 0.287 1.00 0.00 H HETATM 112 H63 UNL 1 7.448 -2.845 -0.458 1.00 0.00 H HETATM 113 H64 UNL 1 7.377 -1.925 -1.954 1.00 0.00 H HETATM 114 H65 UNL 1 8.545 -4.011 -2.489 1.00 0.00 H HETATM 115 H66 UNL 1 9.655 -2.621 -2.631 1.00 0.00 H HETATM 116 H67 UNL 1 10.635 -3.020 -0.457 1.00 0.00 H HETATM 117 H68 UNL 1 10.770 -4.490 -1.473 1.00 0.00 H HETATM 118 H69 UNL 1 8.597 -3.990 0.704 1.00 0.00 H HETATM 119 H70 UNL 1 8.745 -5.445 -0.363 1.00 0.00 H HETATM 120 H71 UNL 1 10.854 -4.327 1.577 1.00 0.00 H HETATM 121 H72 UNL 1 9.768 -5.760 1.891 1.00 0.00 H HETATM 122 H73 UNL 1 11.942 -6.574 1.182 1.00 0.00 H HETATM 123 H74 UNL 1 11.943 -5.582 -0.317 1.00 0.00 H HETATM 124 H75 UNL 1 9.972 -6.898 -1.108 1.00 0.00 H HETATM 125 H76 UNL 1 11.354 -7.973 -0.588 1.00 0.00 H HETATM 126 H77 UNL 1 9.925 -7.758 0.502 1.00 0.00 H CONECT 1 2 50 51 52 CONECT 2 3 53 54 CONECT 3 4 55 56 CONECT 4 5 57 58 CONECT 5 6 59 60 CONECT 6 7 61 62 CONECT 7 8 8 63 CONECT 8 9 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 16 75 CONECT 15 76 CONECT 16 17 77 78 CONECT 17 18 18 19 CONECT 19 20 79 CONECT 20 21 33 80 CONECT 21 22 81 82 CONECT 22 23 CONECT 23 24 24 25 26 CONECT 26 27 CONECT 27 28 83 84 CONECT 28 29 85 86 CONECT 29 30 31 32 CONECT 30 87 88 89 CONECT 31 90 91 92 CONECT 32 93 94 95 CONECT 33 34 35 96 CONECT 34 97 CONECT 35 36 36 98 CONECT 36 37 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 43 110 111 CONECT 43 44 112 113 CONECT 44 45 114 115 CONECT 45 46 116 117 CONECT 46 47 118 119 CONECT 47 48 120 121 CONECT 48 49 122 123 CONECT 49 124 125 126 END