COMPND HMDB0012606 HETATM 1 C1 UNL 1 4.566 -0.918 -1.476 1.00 0.00 C HETATM 2 C2 UNL 1 4.338 -0.579 -0.033 1.00 0.00 C HETATM 3 C3 UNL 1 4.389 -1.864 0.790 1.00 0.00 C HETATM 4 C4 UNL 1 5.437 0.378 0.426 1.00 0.00 C HETATM 5 O1 UNL 1 6.658 -0.236 0.269 1.00 0.00 O HETATM 6 P1 UNL 1 7.931 0.793 0.771 1.00 0.00 P HETATM 7 O2 UNL 1 8.910 1.014 -0.350 1.00 0.00 O HETATM 8 O3 UNL 1 7.196 2.284 1.183 1.00 0.00 O HETATM 9 O4 UNL 1 8.655 0.219 2.165 1.00 0.00 O HETATM 10 P2 UNL 1 9.448 -1.250 1.910 1.00 0.00 P HETATM 11 O5 UNL 1 8.948 -2.235 2.926 1.00 0.00 O HETATM 12 O6 UNL 1 9.168 -1.835 0.343 1.00 0.00 O HETATM 13 O7 UNL 1 11.119 -1.070 2.140 1.00 0.00 O HETATM 14 C5 UNL 1 11.820 -1.727 1.131 1.00 0.00 C HETATM 15 C6 UNL 1 13.309 -1.554 1.356 1.00 0.00 C HETATM 16 O8 UNL 1 13.590 -0.210 1.331 1.00 0.00 O HETATM 17 C7 UNL 1 14.343 0.061 0.201 1.00 0.00 C HETATM 18 N1 UNL 1 15.195 1.189 0.372 1.00 0.00 N HETATM 19 C8 UNL 1 15.061 2.135 1.312 1.00 0.00 C HETATM 20 N2 UNL 1 16.039 3.052 1.180 1.00 0.00 N HETATM 21 C9 UNL 1 16.812 2.704 0.154 1.00 0.00 C HETATM 22 C10 UNL 1 17.919 3.227 -0.438 1.00 0.00 C HETATM 23 N3 UNL 1 18.491 4.434 0.060 1.00 0.00 N HETATM 24 N4 UNL 1 18.495 2.623 -1.500 1.00 0.00 N HETATM 25 C11 UNL 1 17.968 1.472 -1.995 1.00 0.00 C HETATM 26 N5 UNL 1 16.880 0.970 -1.402 1.00 0.00 N HETATM 27 C12 UNL 1 16.268 1.525 -0.349 1.00 0.00 C HETATM 28 C13 UNL 1 15.119 -1.226 -0.088 1.00 0.00 C HETATM 29 O9 UNL 1 16.161 -1.304 0.804 1.00 0.00 O HETATM 30 C14 UNL 1 14.039 -2.242 0.243 1.00 0.00 C HETATM 31 O10 UNL 1 14.515 -3.483 0.543 1.00 0.00 O HETATM 32 P3 UNL 1 13.934 -4.719 -0.421 1.00 0.00 P HETATM 33 O11 UNL 1 13.944 -6.062 0.279 1.00 0.00 O HETATM 34 O12 UNL 1 12.394 -4.357 -1.051 1.00 0.00 O HETATM 35 O13 UNL 1 14.969 -4.864 -1.757 1.00 0.00 O HETATM 36 C15 UNL 1 3.011 0.122 0.132 1.00 0.00 C HETATM 37 O14 UNL 1 2.937 0.388 1.542 1.00 0.00 O HETATM 38 C16 UNL 1 1.849 -0.707 -0.215 1.00 0.00 C HETATM 39 O15 UNL 1 1.134 -1.216 0.720 1.00 0.00 O HETATM 40 N6 UNL 1 1.508 -0.946 -1.557 1.00 0.00 N HETATM 41 C17 UNL 1 0.353 -1.758 -1.888 1.00 0.00 C HETATM 42 C18 UNL 1 -0.914 -1.109 -1.338 1.00 0.00 C HETATM 43 C19 UNL 1 -1.086 0.248 -1.883 1.00 0.00 C HETATM 44 O16 UNL 1 -0.238 0.752 -2.640 1.00 0.00 O HETATM 45 N7 UNL 1 -2.256 1.008 -1.533 1.00 0.00 N HETATM 46 C20 UNL 1 -2.355 2.312 -2.083 1.00 0.00 C HETATM 47 C21 UNL 1 -3.582 3.095 -1.771 1.00 0.00 C HETATM 48 S1 UNL 1 -3.901 3.268 -0.016 1.00 0.00 S HETATM 49 C22 UNL 1 -4.803 1.881 0.628 1.00 0.00 C HETATM 50 O17 UNL 1 -4.735 1.573 1.821 1.00 0.00 O HETATM 51 C23 UNL 1 -5.657 1.069 -0.267 1.00 0.00 C HETATM 52 C24 UNL 1 -6.337 -0.010 0.526 1.00 0.00 C HETATM 53 O18 UNL 1 -6.175 -0.048 1.729 1.00 0.00 O HETATM 54 C25 UNL 1 -7.184 -1.008 -0.135 1.00 0.00 C HETATM 55 C26 UNL 1 -8.642 -0.594 0.000 1.00 0.00 C HETATM 56 C27 UNL 1 -8.821 0.712 -0.638 1.00 0.00 C HETATM 57 C28 UNL 1 -9.255 1.783 -0.040 1.00 0.00 C HETATM 58 C29 UNL 1 -9.647 1.892 1.380 1.00 0.00 C HETATM 59 C30 UNL 1 -11.129 2.320 1.368 1.00 0.00 C HETATM 60 O19 UNL 1 -11.574 2.437 2.669 1.00 0.00 O HETATM 61 C31 UNL 1 -11.886 1.316 0.607 1.00 0.00 C HETATM 62 C32 UNL 1 -13.191 1.365 0.465 1.00 0.00 C HETATM 63 C33 UNL 1 -13.998 2.414 1.048 1.00 0.00 C HETATM 64 C34 UNL 1 -15.300 2.488 0.924 1.00 0.00 C HETATM 65 C35 UNL 1 -16.100 1.534 0.187 1.00 0.00 C HETATM 66 C36 UNL 1 -17.404 1.632 0.085 1.00 0.00 C HETATM 67 C37 UNL 1 -18.261 0.684 -0.656 1.00 0.00 C HETATM 68 O20 UNL 1 -18.498 1.205 -1.928 1.00 0.00 O HETATM 69 C38 UNL 1 -17.654 -0.672 -0.738 1.00 0.00 C HETATM 70 C39 UNL 1 -17.411 -1.311 0.595 1.00 0.00 C HETATM 71 C40 UNL 1 -16.787 -2.682 0.364 1.00 0.00 C HETATM 72 C41 UNL 1 -16.544 -3.318 1.678 1.00 0.00 C HETATM 73 O21 UNL 1 -16.822 -2.775 2.769 1.00 0.00 O HETATM 74 O22 UNL 1 -15.969 -4.595 1.652 1.00 0.00 O HETATM 75 H1 UNL 1 5.651 -1.188 -1.601 1.00 0.00 H HETATM 76 H2 UNL 1 3.987 -1.776 -1.815 1.00 0.00 H HETATM 77 H3 UNL 1 4.341 -0.002 -2.087 1.00 0.00 H HETATM 78 H4 UNL 1 3.342 -2.193 0.961 1.00 0.00 H HETATM 79 H5 UNL 1 4.876 -1.703 1.757 1.00 0.00 H HETATM 80 H6 UNL 1 4.997 -2.616 0.242 1.00 0.00 H HETATM 81 H7 UNL 1 5.279 0.613 1.512 1.00 0.00 H HETATM 82 H8 UNL 1 5.372 1.335 -0.112 1.00 0.00 H HETATM 83 H9 UNL 1 6.917 2.769 0.358 1.00 0.00 H HETATM 84 H10 UNL 1 8.415 -2.453 0.313 1.00 0.00 H HETATM 85 H11 UNL 1 11.564 -1.231 0.169 1.00 0.00 H HETATM 86 H12 UNL 1 11.522 -2.787 1.029 1.00 0.00 H HETATM 87 H13 UNL 1 13.586 -1.935 2.358 1.00 0.00 H HETATM 88 H14 UNL 1 13.626 0.162 -0.655 1.00 0.00 H HETATM 89 H15 UNL 1 14.304 2.199 2.080 1.00 0.00 H HETATM 90 H16 UNL 1 18.923 5.096 -0.622 1.00 0.00 H HETATM 91 H17 UNL 1 18.454 4.599 1.072 1.00 0.00 H HETATM 92 H18 UNL 1 18.398 0.955 -2.842 1.00 0.00 H HETATM 93 H19 UNL 1 15.418 -1.275 -1.152 1.00 0.00 H HETATM 94 H20 UNL 1 15.890 -1.775 1.648 1.00 0.00 H HETATM 95 H21 UNL 1 13.351 -2.320 -0.627 1.00 0.00 H HETATM 96 H22 UNL 1 11.840 -5.171 -0.985 1.00 0.00 H HETATM 97 H23 UNL 1 14.674 -5.603 -2.350 1.00 0.00 H HETATM 98 H24 UNL 1 3.032 1.064 -0.422 1.00 0.00 H HETATM 99 H25 UNL 1 3.256 -0.435 1.982 1.00 0.00 H HETATM 100 H26 UNL 1 2.080 -0.523 -2.318 1.00 0.00 H HETATM 101 H27 UNL 1 0.514 -2.746 -1.408 1.00 0.00 H HETATM 102 H28 UNL 1 0.217 -1.844 -2.981 1.00 0.00 H HETATM 103 H29 UNL 1 -1.758 -1.758 -1.672 1.00 0.00 H HETATM 104 H30 UNL 1 -0.942 -1.092 -0.240 1.00 0.00 H HETATM 105 H31 UNL 1 -2.934 0.570 -0.896 1.00 0.00 H HETATM 106 H32 UNL 1 -1.425 2.863 -1.747 1.00 0.00 H HETATM 107 H33 UNL 1 -2.244 2.278 -3.214 1.00 0.00 H HETATM 108 H34 UNL 1 -4.485 2.663 -2.289 1.00 0.00 H HETATM 109 H35 UNL 1 -3.491 4.133 -2.184 1.00 0.00 H HETATM 110 H36 UNL 1 -6.447 1.783 -0.652 1.00 0.00 H HETATM 111 H37 UNL 1 -5.154 0.569 -1.091 1.00 0.00 H HETATM 112 H38 UNL 1 -7.068 -2.019 0.330 1.00 0.00 H HETATM 113 H39 UNL 1 -6.893 -1.042 -1.222 1.00 0.00 H HETATM 114 H40 UNL 1 -8.896 -0.597 1.057 1.00 0.00 H HETATM 115 H41 UNL 1 -9.263 -1.350 -0.552 1.00 0.00 H HETATM 116 H42 UNL 1 -8.576 0.830 -1.721 1.00 0.00 H HETATM 117 H43 UNL 1 -9.335 2.698 -0.668 1.00 0.00 H HETATM 118 H44 UNL 1 -9.036 2.709 1.847 1.00 0.00 H HETATM 119 H45 UNL 1 -9.534 0.953 1.907 1.00 0.00 H HETATM 120 H46 UNL 1 -11.143 3.305 0.848 1.00 0.00 H HETATM 121 H47 UNL 1 -11.475 3.360 3.018 1.00 0.00 H HETATM 122 H48 UNL 1 -11.330 0.496 0.142 1.00 0.00 H HETATM 123 H49 UNL 1 -13.642 0.569 -0.121 1.00 0.00 H HETATM 124 H50 UNL 1 -13.483 3.187 1.622 1.00 0.00 H HETATM 125 H51 UNL 1 -15.819 3.317 1.402 1.00 0.00 H HETATM 126 H52 UNL 1 -15.609 0.715 -0.301 1.00 0.00 H HETATM 127 H53 UNL 1 -17.862 2.488 0.597 1.00 0.00 H HETATM 128 H54 UNL 1 -19.240 0.616 -0.123 1.00 0.00 H HETATM 129 H55 UNL 1 -18.830 2.132 -1.819 1.00 0.00 H HETATM 130 H56 UNL 1 -16.693 -0.659 -1.300 1.00 0.00 H HETATM 131 H57 UNL 1 -18.326 -1.335 -1.364 1.00 0.00 H HETATM 132 H58 UNL 1 -16.756 -0.699 1.216 1.00 0.00 H HETATM 133 H59 UNL 1 -18.384 -1.454 1.117 1.00 0.00 H HETATM 134 H60 UNL 1 -17.514 -3.264 -0.244 1.00 0.00 H HETATM 135 H61 UNL 1 -15.823 -2.573 -0.181 1.00 0.00 H HETATM 136 H62 UNL 1 -15.120 -4.700 1.086 1.00 0.00 H CONECT 1 2 75 76 77 CONECT 2 3 4 36 CONECT 3 78 79 80 CONECT 4 5 81 82 CONECT 5 6 CONECT 6 7 7 8 9 CONECT 8 83 CONECT 9 10 CONECT 10 11 11 12 13 CONECT 12 84 CONECT 13 14 CONECT 14 15 85 86 CONECT 15 16 30 87 CONECT 16 17 CONECT 17 18 28 88 CONECT 18 19 27 CONECT 19 20 20 89 CONECT 20 21 CONECT 21 22 22 27 CONECT 22 23 24 CONECT 23 90 91 CONECT 24 25 25 CONECT 25 26 92 CONECT 26 27 27 CONECT 28 29 30 93 CONECT 29 94 CONECT 30 31 95 CONECT 31 32 CONECT 32 33 33 34 35 CONECT 34 96 CONECT 35 97 CONECT 36 37 38 98 CONECT 37 99 CONECT 38 39 39 40 CONECT 40 41 100 CONECT 41 42 101 102 CONECT 42 43 103 104 CONECT 43 44 44 45 CONECT 45 46 105 CONECT 46 47 106 107 CONECT 47 48 108 109 CONECT 48 49 CONECT 49 50 50 51 CONECT 51 52 110 111 CONECT 52 53 53 54 CONECT 54 55 112 113 CONECT 55 56 114 115 CONECT 56 57 57 116 CONECT 57 58 117 CONECT 58 59 118 119 CONECT 59 60 61 120 CONECT 60 121 CONECT 61 62 62 122 CONECT 62 63 123 CONECT 63 64 64 124 CONECT 64 65 125 CONECT 65 66 66 126 CONECT 66 67 127 CONECT 67 68 69 128 CONECT 68 129 CONECT 69 70 130 131 CONECT 70 71 132 133 CONECT 71 72 134 135 CONECT 72 73 73 74 CONECT 74 136 END