COMPND HMDB0288601 HETATM 1 C1 UNL 1 -0.647 7.321 -2.474 1.00 0.00 C HETATM 2 C2 UNL 1 -1.861 7.333 -1.547 1.00 0.00 C HETATM 3 C3 UNL 1 -1.478 8.019 -0.267 1.00 0.00 C HETATM 4 C4 UNL 1 -2.576 8.100 0.739 1.00 0.00 C HETATM 5 C5 UNL 1 -3.046 6.722 1.194 1.00 0.00 C HETATM 6 C6 UNL 1 -1.877 6.078 1.822 1.00 0.00 C HETATM 7 C7 UNL 1 -1.371 4.931 1.430 1.00 0.00 C HETATM 8 C8 UNL 1 -1.873 4.102 0.325 1.00 0.00 C HETATM 9 C9 UNL 1 -2.234 2.737 0.794 1.00 0.00 C HETATM 10 C10 UNL 1 -1.633 1.672 0.357 1.00 0.00 C HETATM 11 C11 UNL 1 -0.529 1.780 -0.649 1.00 0.00 C HETATM 12 C12 UNL 1 0.693 1.208 -0.019 1.00 0.00 C HETATM 13 C13 UNL 1 1.308 0.203 -0.569 1.00 0.00 C HETATM 14 C14 UNL 1 0.907 -0.462 -1.809 1.00 0.00 C HETATM 15 C15 UNL 1 1.636 -1.480 -2.249 1.00 0.00 C HETATM 16 C16 UNL 1 1.398 -2.272 -3.466 1.00 0.00 C HETATM 17 O1 UNL 1 2.605 -2.623 -4.095 1.00 0.00 O HETATM 18 C17 UNL 1 0.653 -3.564 -3.223 1.00 0.00 C HETATM 19 C18 UNL 1 -0.727 -3.354 -2.640 1.00 0.00 C HETATM 20 C19 UNL 1 -1.603 -2.547 -3.569 1.00 0.00 C HETATM 21 C20 UNL 1 -2.955 -2.327 -2.985 1.00 0.00 C HETATM 22 O2 UNL 1 -3.843 -1.670 -3.630 1.00 0.00 O HETATM 23 O3 UNL 1 -3.343 -2.792 -1.755 1.00 0.00 O HETATM 24 C21 UNL 1 -4.593 -2.618 -1.138 1.00 0.00 C HETATM 25 C22 UNL 1 -4.443 -3.335 0.231 1.00 0.00 C HETATM 26 C23 UNL 1 -5.752 -3.161 0.949 1.00 0.00 C HETATM 27 O4 UNL 1 -6.784 -3.781 0.214 1.00 0.00 O HETATM 28 P1 UNL 1 -8.284 -3.639 0.954 1.00 0.00 P HETATM 29 O5 UNL 1 -8.650 -4.927 1.678 1.00 0.00 O HETATM 30 O6 UNL 1 -8.250 -2.393 2.091 1.00 0.00 O1- HETATM 31 O7 UNL 1 -9.500 -3.237 -0.171 1.00 0.00 O HETATM 32 C24 UNL 1 -9.273 -3.850 -1.382 1.00 0.00 C HETATM 33 C25 UNL 1 -10.291 -3.553 -2.432 1.00 0.00 C HETATM 34 N1 UNL 1 -11.639 -3.938 -2.113 1.00 0.00 N1+ HETATM 35 C26 UNL 1 -12.088 -5.037 -2.961 1.00 0.00 C HETATM 36 C27 UNL 1 -11.818 -4.387 -0.750 1.00 0.00 C HETATM 37 C28 UNL 1 -12.545 -2.827 -2.314 1.00 0.00 C HETATM 38 O8 UNL 1 -3.337 -2.725 0.874 1.00 0.00 O HETATM 39 C29 UNL 1 -2.203 -3.492 1.195 1.00 0.00 C HETATM 40 O9 UNL 1 -2.199 -4.711 0.937 1.00 0.00 O HETATM 41 C30 UNL 1 -1.064 -2.778 1.821 1.00 0.00 C HETATM 42 C31 UNL 1 0.106 -3.710 2.047 1.00 0.00 C HETATM 43 C32 UNL 1 1.323 -2.922 2.563 1.00 0.00 C HETATM 44 C33 UNL 1 1.123 -2.232 3.849 1.00 0.00 C HETATM 45 C34 UNL 1 2.175 -1.293 4.311 1.00 0.00 C HETATM 46 C35 UNL 1 3.580 -1.680 4.481 1.00 0.00 C HETATM 47 C36 UNL 1 4.318 -2.068 3.262 1.00 0.00 C HETATM 48 C37 UNL 1 5.794 -2.383 3.460 1.00 0.00 C HETATM 49 C38 UNL 1 6.519 -1.167 3.936 1.00 0.00 C HETATM 50 C39 UNL 1 7.988 -1.352 4.072 1.00 0.00 C HETATM 51 C40 UNL 1 8.762 -1.793 2.902 1.00 0.00 C HETATM 52 C41 UNL 1 8.823 -1.037 1.649 1.00 0.00 C HETATM 53 C42 UNL 1 7.588 -0.814 0.871 1.00 0.00 C HETATM 54 C43 UNL 1 7.860 -0.051 -0.454 1.00 0.00 C HETATM 55 C44 UNL 1 6.479 0.083 -1.071 1.00 0.00 C HETATM 56 C45 UNL 1 6.432 0.747 -2.380 1.00 0.00 C HETATM 57 C46 UNL 1 6.938 2.098 -2.591 1.00 0.00 C HETATM 58 C47 UNL 1 6.390 3.281 -1.926 1.00 0.00 C HETATM 59 C48 UNL 1 6.510 3.297 -0.440 1.00 0.00 C HETATM 60 C49 UNL 1 5.948 4.613 0.130 1.00 0.00 C HETATM 61 C50 UNL 1 6.124 4.597 1.609 1.00 0.00 C HETATM 62 C51 UNL 1 5.428 3.482 2.336 1.00 0.00 C HETATM 63 C52 UNL 1 3.928 3.485 2.159 1.00 0.00 C HETATM 64 H1 UNL 1 -0.034 8.220 -2.345 1.00 0.00 H HETATM 65 H2 UNL 1 -0.048 6.418 -2.255 1.00 0.00 H HETATM 66 H3 UNL 1 -0.993 7.227 -3.537 1.00 0.00 H HETATM 67 H4 UNL 1 -2.693 7.908 -2.056 1.00 0.00 H HETATM 68 H5 UNL 1 -2.251 6.319 -1.431 1.00 0.00 H HETATM 69 H6 UNL 1 -0.608 7.463 0.151 1.00 0.00 H HETATM 70 H7 UNL 1 -1.152 9.060 -0.525 1.00 0.00 H HETATM 71 H8 UNL 1 -3.395 8.715 0.322 1.00 0.00 H HETATM 72 H9 UNL 1 -2.192 8.680 1.608 1.00 0.00 H HETATM 73 H10 UNL 1 -3.834 6.920 1.974 1.00 0.00 H HETATM 74 H11 UNL 1 -3.441 6.226 0.323 1.00 0.00 H HETATM 75 H12 UNL 1 -1.355 6.549 2.678 1.00 0.00 H HETATM 76 H13 UNL 1 -0.492 4.527 1.964 1.00 0.00 H HETATM 77 H14 UNL 1 -2.890 4.519 -0.019 1.00 0.00 H HETATM 78 H15 UNL 1 -1.262 4.167 -0.565 1.00 0.00 H HETATM 79 H16 UNL 1 -3.044 2.698 1.533 1.00 0.00 H HETATM 80 H17 UNL 1 -1.944 0.683 0.734 1.00 0.00 H HETATM 81 H18 UNL 1 -0.336 2.753 -1.058 1.00 0.00 H HETATM 82 H19 UNL 1 -0.840 1.084 -1.462 1.00 0.00 H HETATM 83 H20 UNL 1 1.029 1.668 0.903 1.00 0.00 H HETATM 84 H21 UNL 1 2.204 -0.145 -0.024 1.00 0.00 H HETATM 85 H22 UNL 1 0.070 -0.208 -2.419 1.00 0.00 H HETATM 86 H23 UNL 1 2.502 -1.751 -1.634 1.00 0.00 H HETATM 87 H24 UNL 1 0.853 -1.634 -4.223 1.00 0.00 H HETATM 88 H25 UNL 1 2.928 -3.434 -3.584 1.00 0.00 H HETATM 89 H26 UNL 1 0.539 -4.164 -4.130 1.00 0.00 H HETATM 90 H27 UNL 1 1.233 -4.152 -2.497 1.00 0.00 H HETATM 91 H28 UNL 1 -0.603 -2.789 -1.693 1.00 0.00 H HETATM 92 H29 UNL 1 -1.148 -4.364 -2.488 1.00 0.00 H HETATM 93 H30 UNL 1 -1.778 -3.134 -4.519 1.00 0.00 H HETATM 94 H31 UNL 1 -1.187 -1.598 -3.888 1.00 0.00 H HETATM 95 H32 UNL 1 -4.871 -1.589 -0.916 1.00 0.00 H HETATM 96 H33 UNL 1 -5.417 -3.093 -1.705 1.00 0.00 H HETATM 97 H34 UNL 1 -4.282 -4.412 0.047 1.00 0.00 H HETATM 98 H35 UNL 1 -5.734 -3.598 1.958 1.00 0.00 H HETATM 99 H36 UNL 1 -5.941 -2.068 1.014 1.00 0.00 H HETATM 100 H37 UNL 1 -9.152 -4.931 -1.181 1.00 0.00 H HETATM 101 H38 UNL 1 -8.277 -3.499 -1.748 1.00 0.00 H HETATM 102 H39 UNL 1 -10.282 -2.485 -2.728 1.00 0.00 H HETATM 103 H40 UNL 1 -10.005 -4.104 -3.377 1.00 0.00 H HETATM 104 H41 UNL 1 -13.113 -4.799 -3.303 1.00 0.00 H HETATM 105 H42 UNL 1 -11.451 -5.102 -3.876 1.00 0.00 H HETATM 106 H43 UNL 1 -12.137 -5.989 -2.410 1.00 0.00 H HETATM 107 H44 UNL 1 -12.865 -4.814 -0.723 1.00 0.00 H HETATM 108 H45 UNL 1 -11.177 -5.253 -0.488 1.00 0.00 H HETATM 109 H46 UNL 1 -11.808 -3.561 -0.034 1.00 0.00 H HETATM 110 H47 UNL 1 -13.340 -3.090 -3.061 1.00 0.00 H HETATM 111 H48 UNL 1 -11.989 -1.987 -2.791 1.00 0.00 H HETATM 112 H49 UNL 1 -13.000 -2.495 -1.376 1.00 0.00 H HETATM 113 H50 UNL 1 -1.416 -2.373 2.773 1.00 0.00 H HETATM 114 H51 UNL 1 -0.715 -2.017 1.099 1.00 0.00 H HETATM 115 H52 UNL 1 0.377 -4.202 1.118 1.00 0.00 H HETATM 116 H53 UNL 1 -0.143 -4.472 2.803 1.00 0.00 H HETATM 117 H54 UNL 1 1.731 -2.240 1.809 1.00 0.00 H HETATM 118 H55 UNL 1 2.066 -3.778 2.805 1.00 0.00 H HETATM 119 H56 UNL 1 0.114 -1.705 3.882 1.00 0.00 H HETATM 120 H57 UNL 1 0.992 -2.986 4.701 1.00 0.00 H HETATM 121 H58 UNL 1 2.185 -0.445 3.534 1.00 0.00 H HETATM 122 H59 UNL 1 1.793 -0.715 5.240 1.00 0.00 H HETATM 123 H60 UNL 1 4.137 -0.796 4.947 1.00 0.00 H HETATM 124 H61 UNL 1 3.711 -2.480 5.267 1.00 0.00 H HETATM 125 H62 UNL 1 4.300 -1.128 2.590 1.00 0.00 H HETATM 126 H63 UNL 1 3.851 -2.820 2.637 1.00 0.00 H HETATM 127 H64 UNL 1 5.907 -3.243 4.156 1.00 0.00 H HETATM 128 H65 UNL 1 6.194 -2.726 2.498 1.00 0.00 H HETATM 129 H66 UNL 1 6.218 -0.219 3.513 1.00 0.00 H HETATM 130 H67 UNL 1 6.167 -1.067 5.048 1.00 0.00 H HETATM 131 H68 UNL 1 8.192 -1.984 4.985 1.00 0.00 H HETATM 132 H69 UNL 1 8.397 -0.328 4.361 1.00 0.00 H HETATM 133 H70 UNL 1 9.846 -1.884 3.270 1.00 0.00 H HETATM 134 H71 UNL 1 8.547 -2.876 2.631 1.00 0.00 H HETATM 135 H72 UNL 1 9.524 -1.624 0.957 1.00 0.00 H HETATM 136 H73 UNL 1 9.398 -0.063 1.763 1.00 0.00 H HETATM 137 H74 UNL 1 7.168 -1.802 0.574 1.00 0.00 H HETATM 138 H75 UNL 1 6.833 -0.245 1.425 1.00 0.00 H HETATM 139 H76 UNL 1 8.544 -0.670 -1.042 1.00 0.00 H HETATM 140 H77 UNL 1 8.247 0.931 -0.177 1.00 0.00 H HETATM 141 H78 UNL 1 5.767 0.345 -0.301 1.00 0.00 H HETATM 142 H79 UNL 1 6.205 -1.030 -1.298 1.00 0.00 H HETATM 143 H80 UNL 1 5.341 0.745 -2.756 1.00 0.00 H HETATM 144 H81 UNL 1 6.964 0.064 -3.119 1.00 0.00 H HETATM 145 H82 UNL 1 8.076 2.051 -2.387 1.00 0.00 H HETATM 146 H83 UNL 1 6.970 2.245 -3.734 1.00 0.00 H HETATM 147 H84 UNL 1 5.346 3.542 -2.249 1.00 0.00 H HETATM 148 H85 UNL 1 6.980 4.179 -2.318 1.00 0.00 H HETATM 149 H86 UNL 1 5.947 2.510 0.084 1.00 0.00 H HETATM 150 H87 UNL 1 7.566 3.227 -0.127 1.00 0.00 H HETATM 151 H88 UNL 1 4.939 4.827 -0.204 1.00 0.00 H HETATM 152 H89 UNL 1 6.629 5.410 -0.274 1.00 0.00 H HETATM 153 H90 UNL 1 5.852 5.591 2.072 1.00 0.00 H HETATM 154 H91 UNL 1 7.221 4.488 1.876 1.00 0.00 H HETATM 155 H92 UNL 1 5.877 2.486 2.102 1.00 0.00 H HETATM 156 H93 UNL 1 5.639 3.629 3.429 1.00 0.00 H HETATM 157 H94 UNL 1 3.620 3.121 1.165 1.00 0.00 H HETATM 158 H95 UNL 1 3.472 2.867 2.968 1.00 0.00 H HETATM 159 H96 UNL 1 3.593 4.556 2.277 1.00 0.00 H CONECT 1 2 64 65 66 CONECT 2 3 67 68 CONECT 3 4 69 70 CONECT 4 5 71 72 CONECT 5 6 73 74 CONECT 6 7 7 75 CONECT 7 8 76 CONECT 8 9 77 78 CONECT 9 10 10 79 CONECT 10 11 80 CONECT 11 12 81 82 CONECT 12 13 13 83 CONECT 13 14 84 CONECT 14 15 15 85 CONECT 15 16 86 CONECT 16 17 18 87 CONECT 17 88 CONECT 18 19 89 90 CONECT 19 20 91 92 CONECT 20 21 93 94 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 95 96 CONECT 25 26 38 97 CONECT 26 27 98 99 CONECT 27 28 CONECT 28 29 29 30 31 CONECT 31 32 CONECT 32 33 100 101 CONECT 33 34 102 103 CONECT 34 35 36 37 CONECT 35 104 105 106 CONECT 36 107 108 109 CONECT 37 110 111 112 CONECT 38 39 CONECT 39 40 40 41 CONECT 41 42 113 114 CONECT 42 43 115 116 CONECT 43 44 117 118 CONECT 44 45 119 120 CONECT 45 46 121 122 CONECT 46 47 123 124 CONECT 47 48 125 126 CONECT 48 49 127 128 CONECT 49 50 129 130 CONECT 50 51 131 132 CONECT 51 52 133 134 CONECT 52 53 135 136 CONECT 53 54 137 138 CONECT 54 55 139 140 CONECT 55 56 141 142 CONECT 56 57 143 144 CONECT 57 58 145 146 CONECT 58 59 147 148 CONECT 59 60 149 150 CONECT 60 61 151 152 CONECT 61 62 153 154 CONECT 62 63 155 156 CONECT 63 157 158 159 END