COMPND HMDB0300727 HETATM 1 C1 UNL 1 13.993 -1.756 -1.877 1.00 0.00 C HETATM 2 C2 UNL 1 15.449 -1.491 -2.040 1.00 0.00 C HETATM 3 C3 UNL 1 16.013 -0.437 -1.167 1.00 0.00 C HETATM 4 C4 UNL 1 16.013 -0.603 0.288 1.00 0.00 C HETATM 5 C5 UNL 1 14.662 -0.766 0.965 1.00 0.00 C HETATM 6 C6 UNL 1 14.839 -0.863 2.445 1.00 0.00 C HETATM 7 C7 UNL 1 13.685 -1.139 3.295 1.00 0.00 C HETATM 8 C8 UNL 1 12.480 -0.296 3.314 1.00 0.00 C HETATM 9 C9 UNL 1 11.690 -0.344 2.077 1.00 0.00 C HETATM 10 C10 UNL 1 10.431 0.553 2.091 1.00 0.00 C HETATM 11 C11 UNL 1 10.781 1.972 2.287 1.00 0.00 C HETATM 12 C12 UNL 1 9.735 3.003 2.273 1.00 0.00 C HETATM 13 C13 UNL 1 8.636 3.053 3.216 1.00 0.00 C HETATM 14 C14 UNL 1 7.600 2.062 3.433 1.00 0.00 C HETATM 15 C15 UNL 1 6.686 1.674 2.330 1.00 0.00 C HETATM 16 C16 UNL 1 7.260 0.957 1.173 1.00 0.00 C HETATM 17 C17 UNL 1 6.207 0.631 0.086 1.00 0.00 C HETATM 18 C18 UNL 1 5.134 -0.213 0.774 1.00 0.00 C HETATM 19 C19 UNL 1 6.919 -0.304 -0.840 1.00 0.00 C HETATM 20 C20 UNL 1 6.166 -0.789 -2.029 1.00 0.00 C HETATM 21 C21 UNL 1 5.826 0.339 -2.933 1.00 0.00 C HETATM 22 O1 UNL 1 6.120 1.465 -2.608 1.00 0.00 O HETATM 23 S1 UNL 1 5.003 0.039 -4.464 1.00 0.00 S HETATM 24 C22 UNL 1 3.867 -1.348 -4.325 1.00 0.00 C HETATM 25 C23 UNL 1 2.538 -0.926 -3.792 1.00 0.00 C HETATM 26 N1 UNL 1 2.535 -0.297 -2.516 1.00 0.00 N HETATM 27 C24 UNL 1 1.331 0.206 -1.952 1.00 0.00 C HETATM 28 O2 UNL 1 0.272 0.075 -2.638 1.00 0.00 O HETATM 29 C25 UNL 1 1.200 0.872 -0.639 1.00 0.00 C HETATM 30 C26 UNL 1 -0.101 1.633 -0.551 1.00 0.00 C HETATM 31 N2 UNL 1 -1.276 0.785 -0.731 1.00 0.00 N HETATM 32 C27 UNL 1 -2.519 1.421 -0.733 1.00 0.00 C HETATM 33 O3 UNL 1 -2.466 2.717 -0.558 1.00 0.00 O HETATM 34 C28 UNL 1 -3.860 0.883 -0.903 1.00 0.00 C HETATM 35 O4 UNL 1 -4.849 1.864 -1.029 1.00 0.00 O HETATM 36 C29 UNL 1 -4.042 -0.265 -1.843 1.00 0.00 C HETATM 37 C30 UNL 1 -3.342 -1.501 -1.406 1.00 0.00 C HETATM 38 C31 UNL 1 -3.423 0.099 -3.215 1.00 0.00 C HETATM 39 C32 UNL 1 -5.511 -0.417 -2.114 1.00 0.00 C HETATM 40 O5 UNL 1 -6.291 -0.660 -1.002 1.00 0.00 O HETATM 41 P1 UNL 1 -7.926 -0.785 -1.438 1.00 0.00 P HETATM 42 O6 UNL 1 -8.040 -1.880 -2.449 1.00 0.00 O HETATM 43 O7 UNL 1 -8.338 0.729 -2.117 1.00 0.00 O HETATM 44 O8 UNL 1 -8.851 -1.086 -0.069 1.00 0.00 O HETATM 45 P2 UNL 1 -10.309 -1.837 -0.529 1.00 0.00 P HETATM 46 O9 UNL 1 -10.411 -1.817 -2.061 1.00 0.00 O HETATM 47 O10 UNL 1 -10.244 -3.449 -0.075 1.00 0.00 O HETATM 48 O11 UNL 1 -11.641 -1.037 0.090 1.00 0.00 O HETATM 49 C33 UNL 1 -11.473 -0.516 1.353 1.00 0.00 C HETATM 50 C34 UNL 1 -12.722 0.176 1.858 1.00 0.00 C HETATM 51 O12 UNL 1 -13.794 -0.718 1.917 1.00 0.00 O HETATM 52 C35 UNL 1 -14.880 0.060 1.621 1.00 0.00 C HETATM 53 N3 UNL 1 -16.146 -0.548 1.572 1.00 0.00 N HETATM 54 C36 UNL 1 -16.929 -0.698 2.681 1.00 0.00 C HETATM 55 N4 UNL 1 -18.080 -1.304 2.344 1.00 0.00 N HETATM 56 C37 UNL 1 -18.043 -1.544 1.037 1.00 0.00 C HETATM 57 C38 UNL 1 -18.943 -2.135 0.172 1.00 0.00 C HETATM 58 N5 UNL 1 -20.176 -2.622 0.644 1.00 0.00 N HETATM 59 N6 UNL 1 -18.592 -2.223 -1.122 1.00 0.00 N HETATM 60 C39 UNL 1 -17.402 -1.750 -1.558 1.00 0.00 C HETATM 61 N7 UNL 1 -16.516 -1.172 -0.726 1.00 0.00 N HETATM 62 C40 UNL 1 -16.851 -1.076 0.568 1.00 0.00 C HETATM 63 C41 UNL 1 -14.417 0.726 0.348 1.00 0.00 C HETATM 64 O13 UNL 1 -14.032 -0.174 -0.642 1.00 0.00 O HETATM 65 C42 UNL 1 -13.076 1.279 0.902 1.00 0.00 C HETATM 66 O14 UNL 1 -13.442 2.423 1.617 1.00 0.00 O HETATM 67 P3 UNL 1 -12.824 3.841 0.988 1.00 0.00 P HETATM 68 O15 UNL 1 -11.504 4.227 1.610 1.00 0.00 O HETATM 69 O16 UNL 1 -12.571 3.704 -0.694 1.00 0.00 O HETATM 70 O17 UNL 1 -13.880 5.157 1.276 1.00 0.00 O HETATM 71 H1 UNL 1 13.560 -1.880 -2.938 1.00 0.00 H HETATM 72 H2 UNL 1 13.429 -0.871 -1.496 1.00 0.00 H HETATM 73 H3 UNL 1 13.754 -2.705 -1.396 1.00 0.00 H HETATM 74 H4 UNL 1 16.018 -2.452 -1.853 1.00 0.00 H HETATM 75 H5 UNL 1 15.715 -1.238 -3.113 1.00 0.00 H HETATM 76 H6 UNL 1 17.084 -0.219 -1.481 1.00 0.00 H HETATM 77 H7 UNL 1 15.468 0.533 -1.423 1.00 0.00 H HETATM 78 H8 UNL 1 16.652 -1.501 0.548 1.00 0.00 H HETATM 79 H9 UNL 1 16.513 0.276 0.749 1.00 0.00 H HETATM 80 H10 UNL 1 14.059 -1.591 0.605 1.00 0.00 H HETATM 81 H11 UNL 1 14.154 0.203 0.726 1.00 0.00 H HETATM 82 H12 UNL 1 15.588 -1.713 2.626 1.00 0.00 H HETATM 83 H13 UNL 1 15.434 0.039 2.806 1.00 0.00 H HETATM 84 H14 UNL 1 14.015 -1.220 4.400 1.00 0.00 H HETATM 85 H15 UNL 1 13.403 -2.244 3.092 1.00 0.00 H HETATM 86 H16 UNL 1 11.794 -0.570 4.185 1.00 0.00 H HETATM 87 H17 UNL 1 12.808 0.742 3.604 1.00 0.00 H HETATM 88 H18 UNL 1 12.152 -0.269 1.113 1.00 0.00 H HETATM 89 H19 UNL 1 11.217 -1.403 2.064 1.00 0.00 H HETATM 90 H20 UNL 1 9.747 0.087 2.791 1.00 0.00 H HETATM 91 H21 UNL 1 10.011 0.391 1.049 1.00 0.00 H HETATM 92 H22 UNL 1 11.456 2.129 3.186 1.00 0.00 H HETATM 93 H23 UNL 1 11.496 2.237 1.433 1.00 0.00 H HETATM 94 H24 UNL 1 10.367 4.004 2.412 1.00 0.00 H HETATM 95 H25 UNL 1 9.445 3.175 1.192 1.00 0.00 H HETATM 96 H26 UNL 1 9.009 3.389 4.266 1.00 0.00 H HETATM 97 H27 UNL 1 8.054 4.040 2.954 1.00 0.00 H HETATM 98 H28 UNL 1 6.956 2.470 4.311 1.00 0.00 H HETATM 99 H29 UNL 1 7.957 1.098 3.897 1.00 0.00 H HETATM 100 H30 UNL 1 5.900 0.996 2.806 1.00 0.00 H HETATM 101 H31 UNL 1 6.092 2.579 2.027 1.00 0.00 H HETATM 102 H32 UNL 1 7.684 -0.042 1.442 1.00 0.00 H HETATM 103 H33 UNL 1 7.996 1.588 0.648 1.00 0.00 H HETATM 104 H34 UNL 1 5.862 1.569 -0.313 1.00 0.00 H HETATM 105 H35 UNL 1 4.625 -0.880 0.066 1.00 0.00 H HETATM 106 H36 UNL 1 4.418 0.444 1.293 1.00 0.00 H HETATM 107 H37 UNL 1 5.686 -0.853 1.521 1.00 0.00 H HETATM 108 H38 UNL 1 7.247 -1.179 -0.234 1.00 0.00 H HETATM 109 H39 UNL 1 7.872 0.150 -1.233 1.00 0.00 H HETATM 110 H40 UNL 1 6.873 -1.506 -2.553 1.00 0.00 H HETATM 111 H41 UNL 1 5.294 -1.408 -1.796 1.00 0.00 H HETATM 112 H42 UNL 1 4.294 -2.116 -3.618 1.00 0.00 H HETATM 113 H43 UNL 1 3.686 -1.841 -5.315 1.00 0.00 H HETATM 114 H44 UNL 1 2.084 -0.269 -4.587 1.00 0.00 H HETATM 115 H45 UNL 1 1.924 -1.893 -3.750 1.00 0.00 H HETATM 116 H46 UNL 1 3.389 -0.171 -1.963 1.00 0.00 H HETATM 117 H47 UNL 1 2.074 1.543 -0.537 1.00 0.00 H HETATM 118 H48 UNL 1 1.282 0.103 0.166 1.00 0.00 H HETATM 119 H49 UNL 1 -0.135 2.233 0.372 1.00 0.00 H HETATM 120 H50 UNL 1 -0.106 2.298 -1.467 1.00 0.00 H HETATM 121 H51 UNL 1 -1.172 -0.249 -0.846 1.00 0.00 H HETATM 122 H52 UNL 1 -4.131 0.417 0.130 1.00 0.00 H HETATM 123 H53 UNL 1 -4.383 2.709 -1.244 1.00 0.00 H HETATM 124 H54 UNL 1 -4.107 -2.347 -1.537 1.00 0.00 H HETATM 125 H55 UNL 1 -2.490 -1.734 -2.066 1.00 0.00 H HETATM 126 H56 UNL 1 -3.084 -1.465 -0.325 1.00 0.00 H HETATM 127 H57 UNL 1 -2.641 -0.619 -3.487 1.00 0.00 H HETATM 128 H58 UNL 1 -2.913 1.104 -3.121 1.00 0.00 H HETATM 129 H59 UNL 1 -4.231 0.241 -3.920 1.00 0.00 H HETATM 130 H60 UNL 1 -5.936 0.510 -2.585 1.00 0.00 H HETATM 131 H61 UNL 1 -5.645 -1.198 -2.902 1.00 0.00 H HETATM 132 H62 UNL 1 -9.311 0.694 -2.294 1.00 0.00 H HETATM 133 H63 UNL 1 -10.903 -4.023 -0.559 1.00 0.00 H HETATM 134 H64 UNL 1 -10.677 0.269 1.294 1.00 0.00 H HETATM 135 H65 UNL 1 -11.155 -1.326 2.066 1.00 0.00 H HETATM 136 H66 UNL 1 -12.506 0.545 2.883 1.00 0.00 H HETATM 137 H67 UNL 1 -14.891 0.898 2.384 1.00 0.00 H HETATM 138 H68 UNL 1 -16.681 -0.386 3.694 1.00 0.00 H HETATM 139 H69 UNL 1 -21.048 -2.116 0.428 1.00 0.00 H HETATM 140 H70 UNL 1 -20.210 -3.486 1.205 1.00 0.00 H HETATM 141 H71 UNL 1 -17.120 -1.824 -2.618 1.00 0.00 H HETATM 142 H72 UNL 1 -15.062 1.534 0.017 1.00 0.00 H HETATM 143 H73 UNL 1 -14.211 0.245 -1.520 1.00 0.00 H HETATM 144 H74 UNL 1 -12.382 1.450 0.087 1.00 0.00 H HETATM 145 H75 UNL 1 -12.998 4.461 -1.138 1.00 0.00 H HETATM 146 H76 UNL 1 -14.801 4.789 1.435 1.00 0.00 H CONECT 1 2 71 72 73 CONECT 2 3 74 75 CONECT 3 4 76 77 CONECT 4 5 78 79 CONECT 5 6 80 81 CONECT 6 7 82 83 CONECT 7 8 84 85 CONECT 8 9 86 87 CONECT 9 10 88 89 CONECT 10 11 90 91 CONECT 11 12 92 93 CONECT 12 13 94 95 CONECT 13 14 96 97 CONECT 14 15 98 99 CONECT 15 16 100 101 CONECT 16 17 102 103 CONECT 17 18 19 104 CONECT 18 105 106 107 CONECT 19 20 108 109 CONECT 20 21 110 111 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 112 113 CONECT 25 26 114 115 CONECT 26 27 116 CONECT 27 28 28 29 CONECT 29 30 117 118 CONECT 30 31 119 120 CONECT 31 32 121 CONECT 32 33 33 34 CONECT 34 35 36 122 CONECT 35 123 CONECT 36 37 38 39 CONECT 37 124 125 126 CONECT 38 127 128 129 CONECT 39 40 130 131 CONECT 40 41 CONECT 41 42 42 43 44 CONECT 43 132 CONECT 44 45 CONECT 45 46 46 47 48 CONECT 47 133 CONECT 48 49 CONECT 49 50 134 135 CONECT 50 51 65 136 CONECT 51 52 CONECT 52 53 63 137 CONECT 53 54 62 CONECT 54 55 55 138 CONECT 55 56 CONECT 56 57 57 62 CONECT 57 58 59 CONECT 58 139 140 CONECT 59 60 60 CONECT 60 61 141 CONECT 61 62 62 CONECT 63 64 65 142 CONECT 64 143 CONECT 65 66 144 CONECT 66 67 CONECT 67 68 68 69 70 CONECT 69 145 CONECT 70 146 END