COMPND HMDB0288350 HETATM 1 C1 UNL 1 7.086 -2.323 -4.241 1.00 0.00 C HETATM 2 C2 UNL 1 7.411 -2.968 -2.881 1.00 0.00 C HETATM 3 C3 UNL 1 7.576 -1.944 -1.840 1.00 0.00 C HETATM 4 C4 UNL 1 6.855 -1.834 -0.756 1.00 0.00 C HETATM 5 C5 UNL 1 5.753 -2.739 -0.418 1.00 0.00 C HETATM 6 C6 UNL 1 6.012 -3.454 0.917 1.00 0.00 C HETATM 7 O1 UNL 1 4.896 -4.299 1.137 1.00 0.00 O HETATM 8 C7 UNL 1 6.193 -2.520 2.030 1.00 0.00 C HETATM 9 C8 UNL 1 5.167 -2.132 2.813 1.00 0.00 C HETATM 10 C9 UNL 1 5.331 -1.229 3.893 1.00 0.00 C HETATM 11 C10 UNL 1 4.360 -0.833 4.647 1.00 0.00 C HETATM 12 C11 UNL 1 2.951 -1.139 4.635 1.00 0.00 C HETATM 13 C12 UNL 1 2.331 -1.954 3.636 1.00 0.00 C HETATM 14 C13 UNL 1 1.747 -3.101 3.921 1.00 0.00 C HETATM 15 C14 UNL 1 1.649 -3.684 5.248 1.00 0.00 C HETATM 16 C15 UNL 1 1.015 -4.865 5.369 1.00 0.00 C HETATM 17 C16 UNL 1 0.864 -5.543 6.687 1.00 0.00 C HETATM 18 O2 UNL 1 1.887 -6.470 6.834 1.00 0.00 O HETATM 19 C17 UNL 1 -0.433 -6.269 6.688 1.00 0.00 C HETATM 20 C18 UNL 1 -1.602 -5.661 6.706 1.00 0.00 C HETATM 21 C19 UNL 1 -1.660 -4.199 6.728 1.00 0.00 C HETATM 22 C20 UNL 1 -2.374 -3.613 5.539 1.00 0.00 C HETATM 23 C21 UNL 1 -3.817 -4.043 5.428 1.00 0.00 C HETATM 24 C22 UNL 1 -4.333 -3.364 4.182 1.00 0.00 C HETATM 25 O3 UNL 1 -4.583 -4.041 3.130 1.00 0.00 O HETATM 26 O4 UNL 1 -4.551 -2.014 4.131 1.00 0.00 O HETATM 27 C23 UNL 1 -5.030 -1.322 3.019 1.00 0.00 C HETATM 28 C24 UNL 1 -3.984 -0.403 2.422 1.00 0.00 C HETATM 29 O5 UNL 1 -2.915 -1.216 1.920 1.00 0.00 O HETATM 30 C25 UNL 1 -3.163 -1.996 0.820 1.00 0.00 C HETATM 31 O6 UNL 1 -4.304 -1.955 0.271 1.00 0.00 O HETATM 32 C26 UNL 1 -2.181 -2.897 0.223 1.00 0.00 C HETATM 33 C27 UNL 1 -1.356 -2.119 -0.815 1.00 0.00 C HETATM 34 C28 UNL 1 -2.323 -1.552 -1.771 1.00 0.00 C HETATM 35 C29 UNL 1 -2.393 -0.265 -2.033 1.00 0.00 C HETATM 36 C30 UNL 1 -1.515 0.726 -1.406 1.00 0.00 C HETATM 37 C31 UNL 1 -2.327 1.703 -0.637 1.00 0.00 C HETATM 38 C32 UNL 1 -2.299 2.970 -0.931 1.00 0.00 C HETATM 39 C33 UNL 1 -1.528 3.642 -1.999 1.00 0.00 C HETATM 40 C34 UNL 1 -0.565 4.583 -1.369 1.00 0.00 C HETATM 41 C35 UNL 1 0.743 4.543 -1.511 1.00 0.00 C HETATM 42 C36 UNL 1 1.435 3.547 -2.329 1.00 0.00 C HETATM 43 C37 UNL 1 2.360 2.696 -1.577 1.00 0.00 C HETATM 44 C38 UNL 1 3.635 2.611 -1.797 1.00 0.00 C HETATM 45 C39 UNL 1 4.361 3.365 -2.844 1.00 0.00 C HETATM 46 C40 UNL 1 4.979 2.425 -3.800 1.00 0.00 C HETATM 47 C41 UNL 1 4.739 2.447 -5.080 1.00 0.00 C HETATM 48 C42 UNL 1 3.852 3.387 -5.745 1.00 0.00 C HETATM 49 C43 UNL 1 4.563 4.177 -6.837 1.00 0.00 C HETATM 50 C44 UNL 1 5.723 4.971 -6.388 1.00 0.00 C HETATM 51 C45 UNL 1 5.464 6.038 -5.380 1.00 0.00 C HETATM 52 C46 UNL 1 4.495 7.088 -5.840 1.00 0.00 C HETATM 53 C47 UNL 1 -6.304 -0.580 3.198 1.00 0.00 C HETATM 54 O7 UNL 1 -6.593 0.021 1.953 1.00 0.00 O HETATM 55 P1 UNL 1 -8.049 0.876 2.020 1.00 0.00 P HETATM 56 O8 UNL 1 -8.326 1.468 3.374 1.00 0.00 O HETATM 57 O9 UNL 1 -9.278 -0.252 1.691 1.00 0.00 O1- HETATM 58 O10 UNL 1 -7.985 2.060 0.812 1.00 0.00 O HETATM 59 C48 UNL 1 -7.734 1.496 -0.434 1.00 0.00 C HETATM 60 C49 UNL 1 -7.670 2.500 -1.531 1.00 0.00 C HETATM 61 N1 UNL 1 -8.861 3.266 -1.720 1.00 0.00 N1+ HETATM 62 C50 UNL 1 -9.451 3.071 -3.037 1.00 0.00 C HETATM 63 C51 UNL 1 -8.504 4.672 -1.615 1.00 0.00 C HETATM 64 C52 UNL 1 -9.890 2.998 -0.752 1.00 0.00 C HETATM 65 H1 UNL 1 5.991 -2.072 -4.196 1.00 0.00 H HETATM 66 H2 UNL 1 7.682 -1.402 -4.342 1.00 0.00 H HETATM 67 H3 UNL 1 7.247 -3.020 -5.068 1.00 0.00 H HETATM 68 H4 UNL 1 6.764 -3.804 -2.669 1.00 0.00 H HETATM 69 H5 UNL 1 8.450 -3.405 -3.055 1.00 0.00 H HETATM 70 H6 UNL 1 8.390 -1.214 -2.015 1.00 0.00 H HETATM 71 H7 UNL 1 7.106 -1.003 -0.064 1.00 0.00 H HETATM 72 H8 UNL 1 5.624 -3.534 -1.155 1.00 0.00 H HETATM 73 H9 UNL 1 4.767 -2.210 -0.369 1.00 0.00 H HETATM 74 H10 UNL 1 6.895 -4.099 0.766 1.00 0.00 H HETATM 75 H11 UNL 1 4.692 -4.813 0.319 1.00 0.00 H HETATM 76 H12 UNL 1 7.156 -2.116 2.255 1.00 0.00 H HETATM 77 H13 UNL 1 4.248 -2.589 2.550 1.00 0.00 H HETATM 78 H14 UNL 1 6.370 -0.861 4.066 1.00 0.00 H HETATM 79 H15 UNL 1 4.672 -0.125 5.460 1.00 0.00 H HETATM 80 H16 UNL 1 2.423 -0.102 4.693 1.00 0.00 H HETATM 81 H17 UNL 1 2.714 -1.507 5.701 1.00 0.00 H HETATM 82 H18 UNL 1 2.317 -1.563 2.594 1.00 0.00 H HETATM 83 H19 UNL 1 1.308 -3.629 3.057 1.00 0.00 H HETATM 84 H20 UNL 1 2.036 -3.273 6.154 1.00 0.00 H HETATM 85 H21 UNL 1 0.614 -5.313 4.474 1.00 0.00 H HETATM 86 H22 UNL 1 0.939 -4.827 7.530 1.00 0.00 H HETATM 87 H23 UNL 1 2.228 -6.704 5.923 1.00 0.00 H HETATM 88 H24 UNL 1 -0.425 -7.339 6.669 1.00 0.00 H HETATM 89 H25 UNL 1 -2.502 -6.248 6.705 1.00 0.00 H HETATM 90 H26 UNL 1 -2.304 -3.923 7.621 1.00 0.00 H HETATM 91 H27 UNL 1 -0.704 -3.697 6.880 1.00 0.00 H HETATM 92 H28 UNL 1 -1.810 -3.834 4.610 1.00 0.00 H HETATM 93 H29 UNL 1 -2.405 -2.490 5.608 1.00 0.00 H HETATM 94 H30 UNL 1 -3.880 -5.133 5.330 1.00 0.00 H HETATM 95 H31 UNL 1 -4.439 -3.661 6.244 1.00 0.00 H HETATM 96 H32 UNL 1 -5.230 -2.121 2.240 1.00 0.00 H HETATM 97 H33 UNL 1 -4.468 0.052 1.530 1.00 0.00 H HETATM 98 H34 UNL 1 -3.650 0.377 3.106 1.00 0.00 H HETATM 99 H35 UNL 1 -2.637 -3.779 -0.272 1.00 0.00 H HETATM 100 H36 UNL 1 -1.471 -3.233 1.031 1.00 0.00 H HETATM 101 H37 UNL 1 -0.677 -2.866 -1.319 1.00 0.00 H HETATM 102 H38 UNL 1 -0.771 -1.410 -0.225 1.00 0.00 H HETATM 103 H39 UNL 1 -3.015 -2.268 -2.283 1.00 0.00 H HETATM 104 H40 UNL 1 -3.172 0.027 -2.769 1.00 0.00 H HETATM 105 H41 UNL 1 -0.891 1.261 -2.198 1.00 0.00 H HETATM 106 H42 UNL 1 -0.733 0.319 -0.735 1.00 0.00 H HETATM 107 H43 UNL 1 -2.951 1.305 0.194 1.00 0.00 H HETATM 108 H44 UNL 1 -2.922 3.627 -0.317 1.00 0.00 H HETATM 109 H45 UNL 1 -2.298 4.285 -2.598 1.00 0.00 H HETATM 110 H46 UNL 1 -1.082 3.045 -2.754 1.00 0.00 H HETATM 111 H47 UNL 1 -0.975 5.385 -0.727 1.00 0.00 H HETATM 112 H48 UNL 1 1.346 5.284 -0.998 1.00 0.00 H HETATM 113 H49 UNL 1 0.688 2.919 -2.875 1.00 0.00 H HETATM 114 H50 UNL 1 1.997 4.042 -3.180 1.00 0.00 H HETATM 115 H51 UNL 1 1.946 2.074 -0.759 1.00 0.00 H HETATM 116 H52 UNL 1 4.248 1.924 -1.164 1.00 0.00 H HETATM 117 H53 UNL 1 3.825 4.200 -3.254 1.00 0.00 H HETATM 118 H54 UNL 1 5.272 3.794 -2.264 1.00 0.00 H HETATM 119 H55 UNL 1 5.680 1.675 -3.359 1.00 0.00 H HETATM 120 H56 UNL 1 5.240 1.702 -5.742 1.00 0.00 H HETATM 121 H57 UNL 1 3.279 4.079 -5.126 1.00 0.00 H HETATM 122 H58 UNL 1 3.083 2.770 -6.306 1.00 0.00 H HETATM 123 H59 UNL 1 4.943 3.444 -7.613 1.00 0.00 H HETATM 124 H60 UNL 1 3.795 4.766 -7.367 1.00 0.00 H HETATM 125 H61 UNL 1 6.218 5.478 -7.262 1.00 0.00 H HETATM 126 H62 UNL 1 6.504 4.296 -5.948 1.00 0.00 H HETATM 127 H63 UNL 1 5.216 5.685 -4.380 1.00 0.00 H HETATM 128 H64 UNL 1 6.459 6.581 -5.254 1.00 0.00 H HETATM 129 H65 UNL 1 4.908 8.094 -5.665 1.00 0.00 H HETATM 130 H66 UNL 1 4.288 7.012 -6.929 1.00 0.00 H HETATM 131 H67 UNL 1 3.528 7.048 -5.294 1.00 0.00 H HETATM 132 H68 UNL 1 -7.163 -1.294 3.366 1.00 0.00 H HETATM 133 H69 UNL 1 -6.295 0.202 3.962 1.00 0.00 H HETATM 134 H70 UNL 1 -8.493 0.730 -0.687 1.00 0.00 H HETATM 135 H71 UNL 1 -6.762 0.980 -0.365 1.00 0.00 H HETATM 136 H72 UNL 1 -7.493 1.922 -2.484 1.00 0.00 H HETATM 137 H73 UNL 1 -6.754 3.148 -1.442 1.00 0.00 H HETATM 138 H74 UNL 1 -8.886 2.316 -3.618 1.00 0.00 H HETATM 139 H75 UNL 1 -9.524 4.024 -3.607 1.00 0.00 H HETATM 140 H76 UNL 1 -10.493 2.681 -2.980 1.00 0.00 H HETATM 141 H77 UNL 1 -8.069 4.940 -2.622 1.00 0.00 H HETATM 142 H78 UNL 1 -7.683 4.786 -0.874 1.00 0.00 H HETATM 143 H79 UNL 1 -9.353 5.333 -1.424 1.00 0.00 H HETATM 144 H80 UNL 1 -9.722 3.508 0.224 1.00 0.00 H HETATM 145 H81 UNL 1 -10.145 1.925 -0.650 1.00 0.00 H HETATM 146 H82 UNL 1 -10.833 3.480 -1.144 1.00 0.00 H CONECT 1 2 65 66 67 CONECT 2 3 68 69 CONECT 3 4 4 70 CONECT 4 5 71 CONECT 5 6 72 73 CONECT 6 7 8 74 CONECT 7 75 CONECT 8 9 9 76 CONECT 9 10 77 CONECT 10 11 11 78 CONECT 11 12 79 CONECT 12 13 80 81 CONECT 13 14 14 82 CONECT 14 15 83 CONECT 15 16 16 84 CONECT 16 17 85 CONECT 17 18 19 86 CONECT 18 87 CONECT 19 20 20 88 CONECT 20 21 89 CONECT 21 22 90 91 CONECT 22 23 92 93 CONECT 23 24 94 95 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 53 96 CONECT 28 29 97 98 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 99 100 CONECT 33 34 101 102 CONECT 34 35 35 103 CONECT 35 36 104 CONECT 36 37 105 106 CONECT 37 38 38 107 CONECT 38 39 108 CONECT 39 40 109 110 CONECT 40 41 41 111 CONECT 41 42 112 CONECT 42 43 113 114 CONECT 43 44 44 115 CONECT 44 45 116 CONECT 45 46 117 118 CONECT 46 47 47 119 CONECT 47 48 120 CONECT 48 49 121 122 CONECT 49 50 123 124 CONECT 50 51 125 126 CONECT 51 52 127 128 CONECT 52 129 130 131 CONECT 53 54 132 133 CONECT 54 55 CONECT 55 56 56 57 58 CONECT 58 59 CONECT 59 60 134 135 CONECT 60 61 136 137 CONECT 61 62 63 64 CONECT 62 138 139 140 CONECT 63 141 142 143 CONECT 64 144 145 146 END