COMPND HMDB0014870 HETATM 1 C1 UNL 1 -13.781 4.427 1.090 1.00 0.00 C HETATM 2 O1 UNL 1 -13.475 3.178 1.745 1.00 0.00 O HETATM 3 C2 UNL 1 -12.125 2.783 1.662 1.00 0.00 C HETATM 4 C3 UNL 1 -11.223 3.603 1.033 1.00 0.00 C HETATM 5 C4 UNL 1 -9.873 3.216 0.941 1.00 0.00 C HETATM 6 C5 UNL 1 -9.383 2.048 1.446 1.00 0.00 C HETATM 7 C6 UNL 1 -8.016 1.643 1.430 1.00 0.00 C HETATM 8 C7 UNL 1 -7.367 0.926 0.322 1.00 0.00 C HETATM 9 C8 UNL 1 -7.969 -0.368 -0.071 1.00 0.00 C HETATM 10 C9 UNL 1 -8.372 -1.275 0.880 1.00 0.00 C HETATM 11 C10 UNL 1 -8.947 -2.486 0.612 1.00 0.00 C HETATM 12 O2 UNL 1 -9.361 -3.404 1.528 1.00 0.00 O HETATM 13 C11 UNL 1 -9.324 -3.393 2.904 1.00 0.00 C HETATM 14 C12 UNL 1 -9.143 -2.836 -0.733 1.00 0.00 C HETATM 15 O3 UNL 1 -9.720 -4.027 -1.079 1.00 0.00 O HETATM 16 C13 UNL 1 -9.947 -4.374 -2.426 1.00 0.00 C HETATM 17 C14 UNL 1 -8.732 -1.919 -1.701 1.00 0.00 C HETATM 18 C15 UNL 1 -8.162 -0.720 -1.387 1.00 0.00 C HETATM 19 C16 UNL 1 -7.691 0.230 -2.443 1.00 0.00 C HETATM 20 C17 UNL 1 -6.382 0.811 -1.829 1.00 0.00 C HETATM 21 N1 UNL 1 -6.665 1.637 -0.688 1.00 0.00 N1+ HETATM 22 C18 UNL 1 -7.385 2.781 -1.260 1.00 0.00 C HETATM 23 C19 UNL 1 -5.448 2.204 -0.152 1.00 0.00 C HETATM 24 C20 UNL 1 -4.273 1.381 0.082 1.00 0.00 C HETATM 25 C21 UNL 1 -3.499 0.820 -1.019 1.00 0.00 C HETATM 26 O4 UNL 1 -3.536 1.256 -2.187 1.00 0.00 O HETATM 27 O5 UNL 1 -2.672 -0.253 -0.782 1.00 0.00 O HETATM 28 C22 UNL 1 -1.853 -0.892 -1.745 1.00 0.00 C HETATM 29 C23 UNL 1 -0.843 0.125 -2.312 1.00 0.00 C HETATM 30 C24 UNL 1 -0.035 0.652 -1.145 1.00 0.00 C HETATM 31 C25 UNL 1 0.980 1.693 -1.537 1.00 0.00 C HETATM 32 C26 UNL 1 1.740 2.158 -0.309 1.00 0.00 C HETATM 33 O6 UNL 1 2.465 1.136 0.322 1.00 0.00 O HETATM 34 C27 UNL 1 3.502 0.486 -0.366 1.00 0.00 C HETATM 35 O7 UNL 1 3.726 0.859 -1.527 1.00 0.00 O HETATM 36 C28 UNL 1 4.313 -0.601 0.242 1.00 0.00 C HETATM 37 C29 UNL 1 5.327 -1.034 -0.819 1.00 0.00 C HETATM 38 N2 UNL 1 6.203 -2.083 -0.277 1.00 0.00 N1+ HETATM 39 C30 UNL 1 5.470 -2.806 0.751 1.00 0.00 C HETATM 40 C31 UNL 1 6.464 -3.011 -1.332 1.00 0.00 C HETATM 41 C32 UNL 1 6.964 -2.291 -2.576 1.00 0.00 C HETATM 42 C33 UNL 1 7.987 -1.279 -2.170 1.00 0.00 C HETATM 43 C34 UNL 1 8.770 -0.802 -3.180 1.00 0.00 C HETATM 44 C35 UNL 1 9.754 0.126 -2.926 1.00 0.00 C HETATM 45 O8 UNL 1 10.539 0.622 -3.853 1.00 0.00 O HETATM 46 C36 UNL 1 11.245 1.042 -4.818 1.00 0.00 C HETATM 47 C37 UNL 1 9.959 0.593 -1.603 1.00 0.00 C HETATM 48 O9 UNL 1 10.957 1.511 -1.383 1.00 0.00 O HETATM 49 C38 UNL 1 11.263 1.981 -0.104 1.00 0.00 C HETATM 50 C39 UNL 1 9.170 0.110 -0.614 1.00 0.00 C HETATM 51 C40 UNL 1 8.157 -0.848 -0.869 1.00 0.00 C HETATM 52 C41 UNL 1 7.346 -1.372 0.255 1.00 0.00 C HETATM 53 C42 UNL 1 8.094 -2.177 1.257 1.00 0.00 C HETATM 54 C43 UNL 1 9.227 -1.480 1.905 1.00 0.00 C HETATM 55 C44 UNL 1 8.903 -0.640 2.984 1.00 0.00 C HETATM 56 C45 UNL 1 9.903 0.012 3.647 1.00 0.00 C HETATM 57 C46 UNL 1 11.200 -0.141 3.282 1.00 0.00 C HETATM 58 O10 UNL 1 12.242 0.528 3.960 1.00 0.00 O HETATM 59 C47 UNL 1 11.823 1.379 5.037 1.00 0.00 C HETATM 60 C48 UNL 1 11.572 -0.967 2.220 1.00 0.00 C HETATM 61 O11 UNL 1 12.906 -1.076 1.913 1.00 0.00 O HETATM 62 C49 UNL 1 13.448 -1.850 0.899 1.00 0.00 C HETATM 63 C50 UNL 1 10.552 -1.621 1.552 1.00 0.00 C HETATM 64 C51 UNL 1 -10.348 1.247 2.078 1.00 0.00 C HETATM 65 C52 UNL 1 -11.672 1.605 2.180 1.00 0.00 C HETATM 66 O12 UNL 1 -12.571 0.769 2.818 1.00 0.00 O HETATM 67 C53 UNL 1 -12.242 -0.472 3.403 1.00 0.00 C HETATM 68 H1 UNL 1 -14.891 4.561 1.083 1.00 0.00 H HETATM 69 H2 UNL 1 -13.477 4.404 0.013 1.00 0.00 H HETATM 70 H3 UNL 1 -13.218 5.221 1.581 1.00 0.00 H HETATM 71 H4 UNL 1 -11.554 4.547 0.623 1.00 0.00 H HETATM 72 H5 UNL 1 -9.261 3.952 0.451 1.00 0.00 H HETATM 73 H6 UNL 1 -7.841 1.019 2.367 1.00 0.00 H HETATM 74 H7 UNL 1 -7.338 2.542 1.659 1.00 0.00 H HETATM 75 H8 UNL 1 -6.409 0.457 0.912 1.00 0.00 H HETATM 76 H9 UNL 1 -8.230 -1.052 1.947 1.00 0.00 H HETATM 77 H10 UNL 1 -9.096 -2.384 3.301 1.00 0.00 H HETATM 78 H11 UNL 1 -8.616 -4.172 3.271 1.00 0.00 H HETATM 79 H12 UNL 1 -10.369 -3.634 3.266 1.00 0.00 H HETATM 80 H13 UNL 1 -10.262 -3.470 -3.023 1.00 0.00 H HETATM 81 H14 UNL 1 -9.095 -4.829 -2.936 1.00 0.00 H HETATM 82 H15 UNL 1 -10.864 -5.038 -2.494 1.00 0.00 H HETATM 83 H16 UNL 1 -8.842 -2.123 -2.774 1.00 0.00 H HETATM 84 H17 UNL 1 -7.355 -0.376 -3.295 1.00 0.00 H HETATM 85 H18 UNL 1 -8.412 1.008 -2.629 1.00 0.00 H HETATM 86 H19 UNL 1 -6.021 1.453 -2.693 1.00 0.00 H HETATM 87 H20 UNL 1 -5.778 -0.052 -1.600 1.00 0.00 H HETATM 88 H21 UNL 1 -8.453 2.601 -1.408 1.00 0.00 H HETATM 89 H22 UNL 1 -7.247 3.617 -0.555 1.00 0.00 H HETATM 90 H23 UNL 1 -6.872 3.117 -2.198 1.00 0.00 H HETATM 91 H24 UNL 1 -5.141 2.976 -0.948 1.00 0.00 H HETATM 92 H25 UNL 1 -5.642 2.863 0.728 1.00 0.00 H HETATM 93 H26 UNL 1 -4.422 0.588 0.881 1.00 0.00 H HETATM 94 H27 UNL 1 -3.520 2.062 0.632 1.00 0.00 H HETATM 95 H28 UNL 1 -1.238 -1.627 -1.186 1.00 0.00 H HETATM 96 H29 UNL 1 -2.389 -1.417 -2.534 1.00 0.00 H HETATM 97 H30 UNL 1 -0.142 -0.430 -2.982 1.00 0.00 H HETATM 98 H31 UNL 1 -1.390 0.887 -2.861 1.00 0.00 H HETATM 99 H32 UNL 1 -0.740 1.133 -0.427 1.00 0.00 H HETATM 100 H33 UNL 1 0.423 -0.207 -0.620 1.00 0.00 H HETATM 101 H34 UNL 1 1.643 1.352 -2.350 1.00 0.00 H HETATM 102 H35 UNL 1 0.457 2.604 -1.940 1.00 0.00 H HETATM 103 H36 UNL 1 0.967 2.501 0.435 1.00 0.00 H HETATM 104 H37 UNL 1 2.367 3.052 -0.523 1.00 0.00 H HETATM 105 H38 UNL 1 4.795 -0.220 1.138 1.00 0.00 H HETATM 106 H39 UNL 1 3.634 -1.482 0.414 1.00 0.00 H HETATM 107 H40 UNL 1 4.708 -1.394 -1.664 1.00 0.00 H HETATM 108 H41 UNL 1 5.905 -0.157 -1.120 1.00 0.00 H HETATM 109 H42 UNL 1 5.164 -2.170 1.585 1.00 0.00 H HETATM 110 H43 UNL 1 4.612 -3.274 0.216 1.00 0.00 H HETATM 111 H44 UNL 1 6.088 -3.648 1.103 1.00 0.00 H HETATM 112 H45 UNL 1 5.466 -3.435 -1.624 1.00 0.00 H HETATM 113 H46 UNL 1 7.097 -3.880 -1.056 1.00 0.00 H HETATM 114 H47 UNL 1 6.134 -1.729 -3.046 1.00 0.00 H HETATM 115 H48 UNL 1 7.333 -3.037 -3.274 1.00 0.00 H HETATM 116 H49 UNL 1 8.631 -1.133 -4.224 1.00 0.00 H HETATM 117 H50 UNL 1 12.033 0.297 -5.213 1.00 0.00 H HETATM 118 H51 UNL 1 11.944 1.949 -4.617 1.00 0.00 H HETATM 119 H52 UNL 1 10.645 1.337 -5.741 1.00 0.00 H HETATM 120 H53 UNL 1 12.060 1.296 0.295 1.00 0.00 H HETATM 121 H54 UNL 1 10.422 2.111 0.583 1.00 0.00 H HETATM 122 H55 UNL 1 11.697 3.014 -0.244 1.00 0.00 H HETATM 123 H56 UNL 1 9.278 0.481 0.395 1.00 0.00 H HETATM 124 H57 UNL 1 6.915 -0.484 0.786 1.00 0.00 H HETATM 125 H58 UNL 1 8.474 -3.141 0.848 1.00 0.00 H HETATM 126 H59 UNL 1 7.409 -2.481 2.091 1.00 0.00 H HETATM 127 H60 UNL 1 7.866 -0.529 3.274 1.00 0.00 H HETATM 128 H61 UNL 1 9.640 0.662 4.482 1.00 0.00 H HETATM 129 H62 UNL 1 12.672 1.828 5.572 1.00 0.00 H HETATM 130 H63 UNL 1 11.208 2.209 4.636 1.00 0.00 H HETATM 131 H64 UNL 1 11.236 0.738 5.734 1.00 0.00 H HETATM 132 H65 UNL 1 12.719 -2.133 0.124 1.00 0.00 H HETATM 133 H66 UNL 1 14.221 -1.193 0.383 1.00 0.00 H HETATM 134 H67 UNL 1 13.990 -2.741 1.315 1.00 0.00 H HETATM 135 H68 UNL 1 10.813 -2.268 0.710 1.00 0.00 H HETATM 136 H69 UNL 1 -10.059 0.331 2.500 1.00 0.00 H HETATM 137 H70 UNL 1 -13.140 -0.817 3.998 1.00 0.00 H HETATM 138 H71 UNL 1 -11.404 -0.427 4.109 1.00 0.00 H HETATM 139 H72 UNL 1 -12.076 -1.266 2.654 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 CONECT 3 4 4 65 CONECT 4 5 71 CONECT 5 6 6 72 CONECT 6 7 64 CONECT 7 8 73 74 CONECT 8 9 21 75 CONECT 9 10 10 18 CONECT 10 11 76 CONECT 11 12 14 14 CONECT 12 13 CONECT 13 77 78 79 CONECT 14 15 17 CONECT 15 16 CONECT 16 80 81 82 CONECT 17 18 18 83 CONECT 18 19 CONECT 19 20 84 85 CONECT 20 21 86 87 CONECT 21 22 23 CONECT 22 88 89 90 CONECT 23 24 91 92 CONECT 24 25 93 94 CONECT 25 26 26 27 CONECT 27 28 CONECT 28 29 95 96 CONECT 29 30 97 98 CONECT 30 31 99 100 CONECT 31 32 101 102 CONECT 32 33 103 104 CONECT 33 34 CONECT 34 35 35 36 CONECT 36 37 105 106 CONECT 37 38 107 108 CONECT 38 39 40 52 CONECT 39 109 110 111 CONECT 40 41 112 113 CONECT 41 42 114 115 CONECT 42 43 43 51 CONECT 43 44 116 CONECT 44 45 47 47 CONECT 45 46 CONECT 46 117 118 119 CONECT 47 48 50 CONECT 48 49 CONECT 49 120 121 122 CONECT 50 51 51 123 CONECT 51 52 CONECT 52 53 124 CONECT 53 54 125 126 CONECT 54 55 55 63 CONECT 55 56 127 CONECT 56 57 57 128 CONECT 57 58 60 CONECT 58 59 CONECT 59 129 130 131 CONECT 60 61 63 63 CONECT 61 62 CONECT 62 132 133 134 CONECT 63 135 CONECT 64 65 65 136 CONECT 65 66 CONECT 66 67 CONECT 67 137 138 139 END