COMPND HMDB0250628 HETATM 1 C1 UNL 1 -7.752 -1.366 4.652 1.00 0.00 C HETATM 2 S1 UNL 1 -7.564 0.255 5.357 1.00 0.00 S HETATM 3 C2 UNL 1 -7.612 1.606 4.222 1.00 0.00 C HETATM 4 C3 UNL 1 -6.473 1.784 3.288 1.00 0.00 C HETATM 5 C4 UNL 1 -6.140 0.750 2.298 1.00 0.00 C HETATM 6 N1 UNL 1 -4.918 1.193 1.535 1.00 0.00 N HETATM 7 C5 UNL 1 -3.821 0.351 1.349 1.00 0.00 C HETATM 8 O1 UNL 1 -3.889 -0.813 1.862 1.00 0.00 O HETATM 9 C6 UNL 1 -2.632 0.733 0.611 1.00 0.00 C HETATM 10 C7 UNL 1 -2.939 0.940 -0.874 1.00 0.00 C HETATM 11 S2 UNL 1 -4.134 2.226 -1.173 1.00 0.00 S HETATM 12 N2 UNL 1 -1.684 -0.410 0.593 1.00 0.00 N HETATM 13 C8 UNL 1 -0.296 -0.233 0.702 1.00 0.00 C HETATM 14 O2 UNL 1 0.119 0.968 0.824 1.00 0.00 O HETATM 15 C9 UNL 1 0.730 -1.278 0.685 1.00 0.00 C HETATM 16 N3 UNL 1 1.877 -0.805 -0.084 1.00 0.00 N HETATM 17 C10 UNL 1 3.198 -1.206 0.209 1.00 0.00 C HETATM 18 O3 UNL 1 3.495 -1.989 1.138 1.00 0.00 O HETATM 19 C11 UNL 1 4.345 -0.689 -0.627 1.00 0.00 C HETATM 20 C12 UNL 1 3.816 -0.308 -2.012 1.00 0.00 C HETATM 21 N4 UNL 1 5.262 -1.782 -0.810 1.00 0.00 N HETATM 22 C13 UNL 1 6.614 -1.660 -0.453 1.00 0.00 C HETATM 23 O4 UNL 1 7.053 -0.615 0.034 1.00 0.00 O HETATM 24 C14 UNL 1 7.508 -2.820 -0.680 1.00 0.00 C HETATM 25 N5 UNL 1 8.876 -2.601 -0.292 1.00 0.00 N HETATM 26 C15 UNL 1 9.609 -1.556 -0.872 1.00 0.00 C HETATM 27 O5 UNL 1 9.043 -0.811 -1.720 1.00 0.00 O HETATM 28 C16 UNL 1 11.024 -1.257 -0.556 1.00 0.00 C HETATM 29 C17 UNL 1 11.375 -1.780 0.805 1.00 0.00 C HETATM 30 C18 UNL 1 12.821 -1.583 1.192 1.00 0.00 C HETATM 31 C19 UNL 1 13.079 -2.144 2.592 1.00 0.00 C HETATM 32 C20 UNL 1 13.707 -2.446 0.271 1.00 0.00 C HETATM 33 N6 UNL 1 11.235 0.157 -0.750 1.00 0.00 N HETATM 34 C21 UNL 1 11.259 1.104 0.273 1.00 0.00 C HETATM 35 O6 UNL 1 11.093 0.800 1.485 1.00 0.00 O HETATM 36 C22 UNL 1 11.483 2.563 0.019 1.00 0.00 C HETATM 37 N7 UNL 1 11.649 3.305 1.249 1.00 0.00 N HETATM 38 C23 UNL 1 12.678 2.789 -0.859 1.00 0.00 C HETATM 39 C24 UNL 1 13.964 2.257 -0.285 1.00 0.00 C HETATM 40 C25 UNL 1 14.275 2.908 1.051 1.00 0.00 C HETATM 41 C26 UNL 1 15.126 2.660 -1.204 1.00 0.00 C HETATM 42 C27 UNL 1 0.279 -2.575 0.023 1.00 0.00 C HETATM 43 C28 UNL 1 -0.050 -2.412 -1.432 1.00 0.00 C HETATM 44 O7 UNL 1 -0.770 -3.122 0.709 1.00 0.00 O HETATM 45 C29 UNL 1 -7.140 0.485 1.241 1.00 0.00 C HETATM 46 O8 UNL 1 -6.817 0.654 -0.004 1.00 0.00 O HETATM 47 N8 UNL 1 -8.467 0.048 1.413 1.00 0.00 N HETATM 48 C30 UNL 1 -9.349 -0.178 0.214 1.00 0.00 C HETATM 49 C31 UNL 1 -9.996 -1.466 0.460 1.00 0.00 C HETATM 50 C32 UNL 1 -10.916 -2.018 -0.517 1.00 0.00 C HETATM 51 C33 UNL 1 -12.289 -1.956 -0.509 1.00 0.00 C HETATM 52 C34 UNL 1 -13.032 -2.522 -1.526 1.00 0.00 C HETATM 53 C35 UNL 1 -12.451 -3.175 -2.594 1.00 0.00 C HETATM 54 C36 UNL 1 -11.060 -3.250 -2.620 1.00 0.00 C HETATM 55 C37 UNL 1 -10.336 -2.682 -1.603 1.00 0.00 C HETATM 56 C38 UNL 1 -10.229 0.982 0.178 1.00 0.00 C HETATM 57 O9 UNL 1 -10.159 1.869 1.077 1.00 0.00 O HETATM 58 N9 UNL 1 -11.180 1.175 -0.854 1.00 0.00 N HETATM 59 C39 UNL 1 -12.023 2.351 -0.920 1.00 0.00 C HETATM 60 C40 UNL 1 -13.332 2.103 -0.329 1.00 0.00 C HETATM 61 O10 UNL 1 -13.664 1.012 0.158 1.00 0.00 O HETATM 62 O11 UNL 1 -14.286 3.118 -0.289 1.00 0.00 O HETATM 63 C41 UNL 1 -12.127 2.756 -2.393 1.00 0.00 C HETATM 64 C42 UNL 1 -12.741 1.646 -3.206 1.00 0.00 C HETATM 65 C43 UNL 1 -12.934 4.035 -2.456 1.00 0.00 C HETATM 66 H1 UNL 1 -8.856 -1.646 4.761 1.00 0.00 H HETATM 67 H2 UNL 1 -7.447 -1.489 3.602 1.00 0.00 H HETATM 68 H3 UNL 1 -7.250 -2.161 5.275 1.00 0.00 H HETATM 69 H4 UNL 1 -8.622 1.646 3.703 1.00 0.00 H HETATM 70 H5 UNL 1 -7.703 2.567 4.875 1.00 0.00 H HETATM 71 H6 UNL 1 -5.582 2.057 3.937 1.00 0.00 H HETATM 72 H7 UNL 1 -6.694 2.773 2.742 1.00 0.00 H HETATM 73 H8 UNL 1 -5.808 -0.178 2.760 1.00 0.00 H HETATM 74 H9 UNL 1 -4.915 2.157 1.162 1.00 0.00 H HETATM 75 H10 UNL 1 -2.079 1.591 1.011 1.00 0.00 H HETATM 76 H11 UNL 1 -1.975 1.225 -1.395 1.00 0.00 H HETATM 77 H12 UNL 1 -3.259 0.008 -1.359 1.00 0.00 H HETATM 78 H13 UNL 1 -3.740 3.437 -0.595 1.00 0.00 H HETATM 79 H14 UNL 1 -2.086 -1.352 0.490 1.00 0.00 H HETATM 80 H15 UNL 1 1.075 -1.594 1.689 1.00 0.00 H HETATM 81 H16 UNL 1 1.705 -0.152 -0.869 1.00 0.00 H HETATM 82 H17 UNL 1 4.802 0.197 -0.158 1.00 0.00 H HETATM 83 H18 UNL 1 3.117 -1.142 -2.296 1.00 0.00 H HETATM 84 H19 UNL 1 3.283 0.646 -1.986 1.00 0.00 H HETATM 85 H20 UNL 1 4.667 -0.320 -2.700 1.00 0.00 H HETATM 86 H21 UNL 1 4.902 -2.663 -1.216 1.00 0.00 H HETATM 87 H22 UNL 1 7.138 -3.723 -0.152 1.00 0.00 H HETATM 88 H23 UNL 1 7.427 -3.088 -1.773 1.00 0.00 H HETATM 89 H24 UNL 1 9.324 -3.234 0.438 1.00 0.00 H HETATM 90 H25 UNL 1 11.675 -1.804 -1.291 1.00 0.00 H HETATM 91 H26 UNL 1 11.246 -2.911 0.749 1.00 0.00 H HETATM 92 H27 UNL 1 10.670 -1.461 1.587 1.00 0.00 H HETATM 93 H28 UNL 1 13.219 -0.585 1.125 1.00 0.00 H HETATM 94 H29 UNL 1 14.117 -2.536 2.693 1.00 0.00 H HETATM 95 H30 UNL 1 12.394 -3.022 2.741 1.00 0.00 H HETATM 96 H31 UNL 1 12.872 -1.395 3.375 1.00 0.00 H HETATM 97 H32 UNL 1 14.685 -2.668 0.732 1.00 0.00 H HETATM 98 H33 UNL 1 13.841 -1.864 -0.657 1.00 0.00 H HETATM 99 H34 UNL 1 13.207 -3.405 0.045 1.00 0.00 H HETATM 100 H35 UNL 1 11.381 0.490 -1.738 1.00 0.00 H HETATM 101 H36 UNL 1 10.551 2.987 -0.471 1.00 0.00 H HETATM 102 H37 UNL 1 11.457 4.311 1.080 1.00 0.00 H HETATM 103 H38 UNL 1 11.096 2.938 2.044 1.00 0.00 H HETATM 104 H39 UNL 1 12.534 2.269 -1.832 1.00 0.00 H HETATM 105 H40 UNL 1 12.754 3.884 -1.082 1.00 0.00 H HETATM 106 H41 UNL 1 13.949 1.171 -0.240 1.00 0.00 H HETATM 107 H42 UNL 1 13.754 2.393 1.889 1.00 0.00 H HETATM 108 H43 UNL 1 15.372 2.908 1.191 1.00 0.00 H HETATM 109 H44 UNL 1 13.918 3.953 1.019 1.00 0.00 H HETATM 110 H45 UNL 1 15.182 3.754 -1.330 1.00 0.00 H HETATM 111 H46 UNL 1 16.073 2.229 -0.847 1.00 0.00 H HETATM 112 H47 UNL 1 14.921 2.202 -2.209 1.00 0.00 H HETATM 113 H48 UNL 1 1.153 -3.270 0.125 1.00 0.00 H HETATM 114 H49 UNL 1 -1.117 -2.130 -1.600 1.00 0.00 H HETATM 115 H50 UNL 1 0.567 -1.611 -1.885 1.00 0.00 H HETATM 116 H51 UNL 1 0.212 -3.344 -2.014 1.00 0.00 H HETATM 117 H52 UNL 1 -0.726 -4.109 0.744 1.00 0.00 H HETATM 118 H53 UNL 1 -8.876 -0.140 2.340 1.00 0.00 H HETATM 119 H54 UNL 1 -8.631 -0.177 -0.652 1.00 0.00 H HETATM 120 H55 UNL 1 -9.193 -2.232 0.623 1.00 0.00 H HETATM 121 H56 UNL 1 -10.589 -1.356 1.429 1.00 0.00 H HETATM 122 H57 UNL 1 -12.737 -1.462 0.328 1.00 0.00 H HETATM 123 H58 UNL 1 -14.132 -2.473 -1.524 1.00 0.00 H HETATM 124 H59 UNL 1 -13.015 -3.631 -3.406 1.00 0.00 H HETATM 125 H60 UNL 1 -10.568 -3.766 -3.452 1.00 0.00 H HETATM 126 H61 UNL 1 -9.253 -2.773 -1.685 1.00 0.00 H HETATM 127 H62 UNL 1 -11.269 0.456 -1.592 1.00 0.00 H HETATM 128 H63 UNL 1 -11.465 3.134 -0.320 1.00 0.00 H HETATM 129 H64 UNL 1 -14.975 3.233 0.433 1.00 0.00 H HETATM 130 H65 UNL 1 -11.129 2.984 -2.807 1.00 0.00 H HETATM 131 H66 UNL 1 -13.555 2.082 -3.826 1.00 0.00 H HETATM 132 H67 UNL 1 -11.961 1.151 -3.804 1.00 0.00 H HETATM 133 H68 UNL 1 -13.146 0.868 -2.489 1.00 0.00 H HETATM 134 H69 UNL 1 -12.596 4.651 -1.582 1.00 0.00 H HETATM 135 H70 UNL 1 -12.641 4.581 -3.377 1.00 0.00 H HETATM 136 H71 UNL 1 -14.037 3.858 -2.434 1.00 0.00 H CONECT 1 2 66 67 68 CONECT 2 3 CONECT 3 4 69 70 CONECT 4 5 71 72 CONECT 5 6 45 73 CONECT 6 7 74 CONECT 7 8 8 9 CONECT 9 10 12 75 CONECT 10 11 76 77 CONECT 11 78 CONECT 12 13 79 CONECT 13 14 14 15 CONECT 15 16 42 80 CONECT 16 17 81 CONECT 17 18 18 19 CONECT 19 20 21 82 CONECT 20 83 84 85 CONECT 21 22 86 CONECT 22 23 23 24 CONECT 24 25 87 88 CONECT 25 26 89 CONECT 26 27 27 28 CONECT 28 29 33 90 CONECT 29 30 91 92 CONECT 30 31 32 93 CONECT 31 94 95 96 CONECT 32 97 98 99 CONECT 33 34 100 CONECT 34 35 35 36 CONECT 36 37 38 101 CONECT 37 102 103 CONECT 38 39 104 105 CONECT 39 40 41 106 CONECT 40 107 108 109 CONECT 41 110 111 112 CONECT 42 43 44 113 CONECT 43 114 115 116 CONECT 44 117 CONECT 45 46 46 47 CONECT 47 48 118 CONECT 48 49 56 119 CONECT 49 50 120 121 CONECT 50 51 51 55 CONECT 51 52 122 CONECT 52 53 53 123 CONECT 53 54 124 CONECT 54 55 55 125 CONECT 55 126 CONECT 56 57 57 58 CONECT 58 59 127 CONECT 59 60 63 128 CONECT 60 61 61 62 CONECT 62 129 CONECT 63 64 65 130 CONECT 64 131 132 133 CONECT 65 134 135 136 END