COMPND HMDB0289228 HETATM 1 C1 UNL 1 -6.881 4.201 4.596 1.00 0.00 C HETATM 2 C2 UNL 1 -5.678 3.314 4.288 1.00 0.00 C HETATM 3 C3 UNL 1 -5.524 2.375 5.466 1.00 0.00 C HETATM 4 C4 UNL 1 -4.379 1.443 5.292 1.00 0.00 C HETATM 5 O1 UNL 1 -4.395 0.169 4.979 1.00 0.00 O HETATM 6 C5 UNL 1 -3.193 -0.323 4.916 1.00 0.00 C HETATM 7 C6 UNL 1 -2.764 -1.719 4.595 1.00 0.00 C HETATM 8 C7 UNL 1 -2.207 -1.783 3.193 1.00 0.00 C HETATM 9 C8 UNL 1 -1.756 -3.196 2.839 1.00 0.00 C HETATM 10 C9 UNL 1 -1.194 -3.174 1.428 1.00 0.00 C HETATM 11 C10 UNL 1 -0.701 -4.498 0.953 1.00 0.00 C HETATM 12 C11 UNL 1 -0.137 -4.377 -0.430 1.00 0.00 C HETATM 13 C12 UNL 1 -1.152 -3.921 -1.438 1.00 0.00 C HETATM 14 C13 UNL 1 -0.531 -3.770 -2.833 1.00 0.00 C HETATM 15 C14 UNL 1 0.499 -2.718 -2.805 1.00 0.00 C HETATM 16 O2 UNL 1 0.678 -2.004 -1.771 1.00 0.00 O HETATM 17 O3 UNL 1 1.349 -2.419 -3.885 1.00 0.00 O HETATM 18 C15 UNL 1 2.313 -1.367 -3.732 1.00 0.00 C HETATM 19 C16 UNL 1 2.124 -0.284 -4.743 1.00 0.00 C HETATM 20 O4 UNL 1 3.029 0.765 -4.613 1.00 0.00 O HETATM 21 C17 UNL 1 3.156 1.565 -3.496 1.00 0.00 C HETATM 22 O5 UNL 1 2.424 1.366 -2.513 1.00 0.00 O HETATM 23 C18 UNL 1 4.159 2.636 -3.498 1.00 0.00 C HETATM 24 C19 UNL 1 4.241 3.470 -2.273 1.00 0.00 C HETATM 25 C20 UNL 1 4.560 2.721 -0.998 1.00 0.00 C HETATM 26 C21 UNL 1 4.676 3.695 0.107 1.00 0.00 C HETATM 27 C22 UNL 1 4.009 3.782 1.210 1.00 0.00 C HETATM 28 C23 UNL 1 2.922 2.830 1.571 1.00 0.00 C HETATM 29 C24 UNL 1 1.648 3.542 1.800 1.00 0.00 C HETATM 30 C25 UNL 1 0.554 3.310 1.147 1.00 0.00 C HETATM 31 C26 UNL 1 0.401 2.290 0.065 1.00 0.00 C HETATM 32 C27 UNL 1 0.006 3.004 -1.162 1.00 0.00 C HETATM 33 C28 UNL 1 -1.122 2.749 -1.779 1.00 0.00 C HETATM 34 C29 UNL 1 -2.121 1.746 -1.344 1.00 0.00 C HETATM 35 C30 UNL 1 -2.247 0.772 -2.448 1.00 0.00 C HETATM 36 C31 UNL 1 -3.351 0.530 -3.076 1.00 0.00 C HETATM 37 C32 UNL 1 -4.601 1.205 -2.754 1.00 0.00 C HETATM 38 C33 UNL 1 -5.614 0.116 -2.343 1.00 0.00 C HETATM 39 C34 UNL 1 -5.074 -0.626 -1.119 1.00 0.00 C HETATM 40 O6 UNL 1 -4.937 0.370 -0.130 1.00 0.00 O HETATM 41 C35 UNL 1 -6.044 -1.648 -0.624 1.00 0.00 C HETATM 42 C36 UNL 1 -5.430 -2.326 0.581 1.00 0.00 C HETATM 43 C37 UNL 1 3.683 -1.999 -3.769 1.00 0.00 C HETATM 44 O7 UNL 1 4.691 -1.044 -3.624 1.00 0.00 O HETATM 45 P1 UNL 1 6.160 -1.890 -3.662 1.00 0.00 P HETATM 46 O8 UNL 1 6.024 -3.009 -4.650 1.00 0.00 O HETATM 47 O9 UNL 1 7.438 -0.875 -4.102 1.00 0.00 O1- HETATM 48 O10 UNL 1 6.378 -2.480 -2.066 1.00 0.00 O HETATM 49 C38 UNL 1 6.372 -1.359 -1.247 1.00 0.00 C HETATM 50 C39 UNL 1 6.545 -1.643 0.201 1.00 0.00 C HETATM 51 N1 UNL 1 5.528 -2.486 0.767 1.00 0.00 N1+ HETATM 52 C40 UNL 1 5.662 -2.433 2.217 1.00 0.00 C HETATM 53 C41 UNL 1 4.185 -2.046 0.457 1.00 0.00 C HETATM 54 C42 UNL 1 5.700 -3.873 0.372 1.00 0.00 C HETATM 55 C43 UNL 1 -2.271 0.678 5.206 1.00 0.00 C HETATM 56 C44 UNL 1 -0.778 0.581 5.252 1.00 0.00 C HETATM 57 C45 UNL 1 -3.036 1.801 5.445 1.00 0.00 C HETATM 58 C46 UNL 1 -2.520 3.129 5.794 1.00 0.00 C HETATM 59 H1 UNL 1 -6.719 5.224 4.211 1.00 0.00 H HETATM 60 H2 UNL 1 -7.094 4.222 5.683 1.00 0.00 H HETATM 61 H3 UNL 1 -7.739 3.766 4.014 1.00 0.00 H HETATM 62 H4 UNL 1 -5.774 2.812 3.326 1.00 0.00 H HETATM 63 H5 UNL 1 -4.817 4.008 4.210 1.00 0.00 H HETATM 64 H6 UNL 1 -5.405 3.007 6.374 1.00 0.00 H HETATM 65 H7 UNL 1 -6.442 1.778 5.638 1.00 0.00 H HETATM 66 H8 UNL 1 -3.664 -2.360 4.658 1.00 0.00 H HETATM 67 H9 UNL 1 -2.029 -2.088 5.327 1.00 0.00 H HETATM 68 H10 UNL 1 -3.021 -1.513 2.481 1.00 0.00 H HETATM 69 H11 UNL 1 -1.400 -1.048 3.027 1.00 0.00 H HETATM 70 H12 UNL 1 -0.943 -3.454 3.539 1.00 0.00 H HETATM 71 H13 UNL 1 -2.585 -3.892 2.960 1.00 0.00 H HETATM 72 H14 UNL 1 -0.371 -2.449 1.396 1.00 0.00 H HETATM 73 H15 UNL 1 -2.055 -2.864 0.788 1.00 0.00 H HETATM 74 H16 UNL 1 0.144 -4.858 1.609 1.00 0.00 H HETATM 75 H17 UNL 1 -1.482 -5.282 1.010 1.00 0.00 H HETATM 76 H18 UNL 1 0.751 -3.725 -0.365 1.00 0.00 H HETATM 77 H19 UNL 1 0.234 -5.384 -0.763 1.00 0.00 H HETATM 78 H20 UNL 1 -1.660 -2.986 -1.151 1.00 0.00 H HETATM 79 H21 UNL 1 -1.912 -4.728 -1.522 1.00 0.00 H HETATM 80 H22 UNL 1 -1.350 -3.595 -3.544 1.00 0.00 H HETATM 81 H23 UNL 1 -0.078 -4.750 -3.067 1.00 0.00 H HETATM 82 H24 UNL 1 2.227 -0.916 -2.711 1.00 0.00 H HETATM 83 H25 UNL 1 2.261 -0.704 -5.782 1.00 0.00 H HETATM 84 H26 UNL 1 1.091 0.110 -4.736 1.00 0.00 H HETATM 85 H27 UNL 1 3.898 3.325 -4.355 1.00 0.00 H HETATM 86 H28 UNL 1 5.185 2.242 -3.782 1.00 0.00 H HETATM 87 H29 UNL 1 3.374 4.141 -2.129 1.00 0.00 H HETATM 88 H30 UNL 1 5.117 4.169 -2.421 1.00 0.00 H HETATM 89 H31 UNL 1 5.608 2.294 -1.116 1.00 0.00 H HETATM 90 H32 UNL 1 3.926 1.863 -0.812 1.00 0.00 H HETATM 91 H33 UNL 1 5.457 4.471 -0.034 1.00 0.00 H HETATM 92 H34 UNL 1 4.201 4.575 1.969 1.00 0.00 H HETATM 93 H35 UNL 1 3.228 2.370 2.562 1.00 0.00 H HETATM 94 H36 UNL 1 2.815 2.076 0.807 1.00 0.00 H HETATM 95 H37 UNL 1 1.615 4.329 2.582 1.00 0.00 H HETATM 96 H38 UNL 1 -0.362 3.878 1.366 1.00 0.00 H HETATM 97 H39 UNL 1 -0.381 1.604 0.453 1.00 0.00 H HETATM 98 H40 UNL 1 1.292 1.656 -0.082 1.00 0.00 H HETATM 99 H41 UNL 1 0.650 3.782 -1.605 1.00 0.00 H HETATM 100 H42 UNL 1 -1.378 3.309 -2.696 1.00 0.00 H HETATM 101 H43 UNL 1 -1.854 1.259 -0.407 1.00 0.00 H HETATM 102 H44 UNL 1 -3.047 2.339 -1.144 1.00 0.00 H HETATM 103 H45 UNL 1 -1.320 0.244 -2.717 1.00 0.00 H HETATM 104 H46 UNL 1 -3.308 -0.223 -3.884 1.00 0.00 H HETATM 105 H47 UNL 1 -4.636 1.938 -1.976 1.00 0.00 H HETATM 106 H48 UNL 1 -5.035 1.602 -3.733 1.00 0.00 H HETATM 107 H49 UNL 1 -5.740 -0.623 -3.136 1.00 0.00 H HETATM 108 H50 UNL 1 -6.581 0.544 -2.071 1.00 0.00 H HETATM 109 H51 UNL 1 -4.107 -1.090 -1.320 1.00 0.00 H HETATM 110 H52 UNL 1 -4.066 0.255 0.336 1.00 0.00 H HETATM 111 H53 UNL 1 -6.992 -1.173 -0.255 1.00 0.00 H HETATM 112 H54 UNL 1 -6.328 -2.386 -1.394 1.00 0.00 H HETATM 113 H55 UNL 1 -5.809 -1.926 1.543 1.00 0.00 H HETATM 114 H56 UNL 1 -5.615 -3.426 0.594 1.00 0.00 H HETATM 115 H57 UNL 1 -4.329 -2.171 0.577 1.00 0.00 H HETATM 116 H58 UNL 1 3.854 -2.584 -4.691 1.00 0.00 H HETATM 117 H59 UNL 1 3.706 -2.748 -2.928 1.00 0.00 H HETATM 118 H60 UNL 1 7.229 -0.724 -1.569 1.00 0.00 H HETATM 119 H61 UNL 1 5.457 -0.739 -1.465 1.00 0.00 H HETATM 120 H62 UNL 1 6.667 -0.688 0.730 1.00 0.00 H HETATM 121 H63 UNL 1 7.517 -2.188 0.314 1.00 0.00 H HETATM 122 H64 UNL 1 4.661 -2.533 2.685 1.00 0.00 H HETATM 123 H65 UNL 1 6.354 -3.249 2.535 1.00 0.00 H HETATM 124 H66 UNL 1 6.123 -1.445 2.482 1.00 0.00 H HETATM 125 H67 UNL 1 3.798 -2.658 -0.399 1.00 0.00 H HETATM 126 H68 UNL 1 3.476 -2.264 1.309 1.00 0.00 H HETATM 127 H69 UNL 1 4.090 -0.983 0.242 1.00 0.00 H HETATM 128 H70 UNL 1 5.156 -4.552 1.081 1.00 0.00 H HETATM 129 H71 UNL 1 6.768 -4.154 0.322 1.00 0.00 H HETATM 130 H72 UNL 1 5.214 -4.049 -0.617 1.00 0.00 H HETATM 131 H73 UNL 1 -0.365 1.091 6.148 1.00 0.00 H HETATM 132 H74 UNL 1 -0.522 -0.494 5.354 1.00 0.00 H HETATM 133 H75 UNL 1 -0.324 1.038 4.352 1.00 0.00 H HETATM 134 H76 UNL 1 -1.627 3.064 6.474 1.00 0.00 H HETATM 135 H77 UNL 1 -3.268 3.742 6.310 1.00 0.00 H HETATM 136 H78 UNL 1 -2.136 3.702 4.899 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 62 63 CONECT 3 4 64 65 CONECT 4 5 57 57 CONECT 5 6 CONECT 6 7 55 55 CONECT 7 8 66 67 CONECT 8 9 68 69 CONECT 9 10 70 71 CONECT 10 11 72 73 CONECT 11 12 74 75 CONECT 12 13 76 77 CONECT 13 14 78 79 CONECT 14 15 80 81 CONECT 15 16 16 17 CONECT 17 18 CONECT 18 19 43 82 CONECT 19 20 83 84 CONECT 20 21 CONECT 21 22 22 23 CONECT 23 24 85 86 CONECT 24 25 87 88 CONECT 25 26 89 90 CONECT 26 27 27 91 CONECT 27 28 92 CONECT 28 29 93 94 CONECT 29 30 30 95 CONECT 30 31 96 CONECT 31 32 97 98 CONECT 32 33 33 99 CONECT 33 34 100 CONECT 34 35 101 102 CONECT 35 36 36 103 CONECT 36 37 104 CONECT 37 38 105 106 CONECT 38 39 107 108 CONECT 39 40 41 109 CONECT 40 110 CONECT 41 42 111 112 CONECT 42 113 114 115 CONECT 43 44 116 117 CONECT 44 45 CONECT 45 46 46 47 48 CONECT 48 49 CONECT 49 50 118 119 CONECT 50 51 120 121 CONECT 51 52 53 54 CONECT 52 122 123 124 CONECT 53 125 126 127 CONECT 54 128 129 130 CONECT 55 56 57 CONECT 56 131 132 133 CONECT 57 58 CONECT 58 134 135 136 END