COMPND HMDB0015272 HETATM 1 C1 UNL 1 19.451 -1.169 -1.202 1.00 0.00 C HETATM 2 C2 UNL 1 18.625 -1.352 0.089 1.00 0.00 C HETATM 3 C3 UNL 1 19.201 -0.546 1.194 1.00 0.00 C HETATM 4 C4 UNL 1 18.456 -0.713 2.470 1.00 0.00 C HETATM 5 C5 UNL 1 17.031 -0.278 2.407 1.00 0.00 C HETATM 6 O1 UNL 1 16.216 -0.941 1.496 1.00 0.00 O HETATM 7 C6 UNL 1 14.887 -0.610 1.370 1.00 0.00 C HETATM 8 C7 UNL 1 14.046 -1.246 0.449 1.00 0.00 C HETATM 9 C8 UNL 1 12.710 -0.888 0.351 1.00 0.00 C HETATM 10 C9 UNL 1 12.147 0.083 1.125 1.00 0.00 C HETATM 11 C10 UNL 1 10.737 0.488 0.999 1.00 0.00 C HETATM 12 C11 UNL 1 9.833 0.069 0.018 1.00 0.00 C HETATM 13 C12 UNL 1 8.634 0.678 0.260 1.00 0.00 C HETATM 14 C13 UNL 1 7.371 0.567 -0.444 1.00 0.00 C HETATM 15 C14 UNL 1 6.224 1.165 0.074 1.00 0.00 C HETATM 16 C15 UNL 1 5.016 1.071 -0.607 1.00 0.00 C HETATM 17 C16 UNL 1 4.902 0.399 -1.800 1.00 0.00 C HETATM 18 C17 UNL 1 3.567 0.357 -2.371 1.00 0.00 C HETATM 19 O2 UNL 1 3.433 0.413 -3.598 1.00 0.00 O HETATM 20 N1 UNL 1 2.445 0.252 -1.521 1.00 0.00 N HETATM 21 C18 UNL 1 1.065 0.191 -1.882 1.00 0.00 C HETATM 22 C19 UNL 1 0.566 -1.209 -2.117 1.00 0.00 C HETATM 23 C20 UNL 1 -0.860 -1.397 -2.432 1.00 0.00 C HETATM 24 O3 UNL 1 -1.607 -1.884 -1.343 1.00 0.00 O HETATM 25 C21 UNL 1 -1.575 -0.296 -3.139 1.00 0.00 C HETATM 26 O4 UNL 1 -2.103 -0.717 -4.384 1.00 0.00 O HETATM 27 N2 UNL 1 -2.827 0.119 -2.398 1.00 0.00 N HETATM 28 C22 UNL 1 -3.690 1.018 -2.842 1.00 0.00 C HETATM 29 O5 UNL 1 -3.693 1.704 -1.359 1.00 0.00 O HETATM 30 C23 UNL 1 -4.592 1.974 -3.267 1.00 0.00 C HETATM 31 C24 UNL 1 -3.914 3.350 -3.394 1.00 0.00 C HETATM 32 O6 UNL 1 -3.277 3.439 -4.636 1.00 0.00 O HETATM 33 C25 UNL 1 -5.061 4.290 -3.382 1.00 0.00 C HETATM 34 C26 UNL 1 -5.082 5.180 -4.594 1.00 0.00 C HETATM 35 C27 UNL 1 -6.326 3.442 -3.256 1.00 0.00 C HETATM 36 N3 UNL 1 -5.777 2.302 -2.498 1.00 0.00 N HETATM 37 C28 UNL 1 -6.257 1.708 -1.340 1.00 0.00 C HETATM 38 O7 UNL 1 -6.310 2.510 -0.307 1.00 0.00 O HETATM 39 C29 UNL 1 -6.716 0.354 -1.051 1.00 0.00 C HETATM 40 C30 UNL 1 -7.396 -0.261 -2.246 1.00 0.00 C HETATM 41 O8 UNL 1 -6.539 -0.337 -3.340 1.00 0.00 O HETATM 42 C31 UNL 1 -8.647 0.414 -2.690 1.00 0.00 C HETATM 43 C32 UNL 1 -9.193 -0.335 -3.882 1.00 0.00 C HETATM 44 N4 UNL 1 -8.501 -1.478 -4.331 1.00 0.00 N HETATM 45 O9 UNL 1 -10.233 0.034 -4.475 1.00 0.00 O HETATM 46 N5 UNL 1 -7.661 0.399 0.046 1.00 0.00 N HETATM 47 C33 UNL 1 -7.392 0.516 1.410 1.00 0.00 C HETATM 48 O10 UNL 1 -7.984 1.400 2.127 1.00 0.00 O HETATM 49 C34 UNL 1 -6.419 -0.332 2.176 1.00 0.00 C HETATM 50 C35 UNL 1 -7.096 -0.568 3.529 1.00 0.00 C HETATM 51 O11 UNL 1 -6.078 -1.150 4.347 1.00 0.00 O HETATM 52 C36 UNL 1 -8.163 -1.633 3.460 1.00 0.00 C HETATM 53 O12 UNL 1 -8.662 -1.859 4.738 1.00 0.00 O HETATM 54 C37 UNL 1 -9.252 -1.457 2.513 1.00 0.00 C HETATM 55 C38 UNL 1 -9.161 -2.162 1.311 1.00 0.00 C HETATM 56 C39 UNL 1 -10.149 -2.060 0.384 1.00 0.00 C HETATM 57 C40 UNL 1 -11.266 -1.275 0.582 1.00 0.00 C HETATM 58 O13 UNL 1 -12.272 -1.186 -0.386 1.00 0.00 O HETATM 59 C41 UNL 1 -11.344 -0.584 1.771 1.00 0.00 C HETATM 60 O14 UNL 1 -12.489 0.199 1.933 1.00 0.00 O HETATM 61 S1 UNL 1 -13.866 -0.500 2.638 1.00 0.00 S HETATM 62 O15 UNL 1 -13.461 -1.825 3.260 1.00 0.00 O HETATM 63 O16 UNL 1 -14.368 0.389 3.722 1.00 0.00 O HETATM 64 O17 UNL 1 -15.119 -0.709 1.542 1.00 0.00 O HETATM 65 C42 UNL 1 -10.358 -0.676 2.711 1.00 0.00 C HETATM 66 N6 UNL 1 -5.187 0.424 2.365 1.00 0.00 N HETATM 67 C43 UNL 1 -3.892 -0.041 2.549 1.00 0.00 C HETATM 68 O18 UNL 1 -3.319 0.423 3.618 1.00 0.00 O HETATM 69 C44 UNL 1 -3.066 -0.947 1.763 1.00 0.00 C HETATM 70 C45 UNL 1 -3.613 -2.346 1.535 1.00 0.00 C HETATM 71 C46 UNL 1 -3.400 -3.024 2.858 1.00 0.00 C HETATM 72 O19 UNL 1 -2.969 -4.340 2.696 1.00 0.00 O HETATM 73 C47 UNL 1 -2.336 -2.180 3.525 1.00 0.00 C HETATM 74 N7 UNL 1 -1.821 -1.321 2.410 1.00 0.00 N HETATM 75 C48 UNL 1 -0.512 -0.988 2.038 1.00 0.00 C HETATM 76 O20 UNL 1 0.331 -1.949 2.466 1.00 0.00 O HETATM 77 C49 UNL 1 0.105 0.110 1.330 1.00 0.00 C HETATM 78 C50 UNL 1 0.691 1.170 2.243 1.00 0.00 C HETATM 79 C51 UNL 1 -0.231 2.275 2.607 1.00 0.00 C HETATM 80 O21 UNL 1 1.210 0.540 3.362 1.00 0.00 O HETATM 81 N8 UNL 1 -0.454 0.704 0.172 1.00 0.00 N HETATM 82 C52 UNL 1 0.222 1.030 -1.044 1.00 0.00 C HETATM 83 O22 UNL 1 0.042 2.247 -1.440 1.00 0.00 O HETATM 84 C53 UNL 1 6.018 -0.194 -2.326 1.00 0.00 C HETATM 85 C54 UNL 1 7.239 -0.101 -1.638 1.00 0.00 C HETATM 86 N9 UNL 1 8.835 1.445 1.370 1.00 0.00 N HETATM 87 O23 UNL 1 10.064 1.304 1.760 1.00 0.00 O HETATM 88 C55 UNL 1 12.973 0.718 2.038 1.00 0.00 C HETATM 89 C56 UNL 1 14.308 0.364 2.142 1.00 0.00 C HETATM 90 H1 UNL 1 19.004 -1.785 -2.025 1.00 0.00 H HETATM 91 H2 UNL 1 19.347 -0.108 -1.514 1.00 0.00 H HETATM 92 H3 UNL 1 20.477 -1.480 -0.986 1.00 0.00 H HETATM 93 H4 UNL 1 17.594 -1.048 -0.224 1.00 0.00 H HETATM 94 H5 UNL 1 18.595 -2.422 0.370 1.00 0.00 H HETATM 95 H6 UNL 1 19.280 0.545 0.945 1.00 0.00 H HETATM 96 H7 UNL 1 20.273 -0.863 1.322 1.00 0.00 H HETATM 97 H8 UNL 1 18.951 -0.016 3.217 1.00 0.00 H HETATM 98 H9 UNL 1 18.486 -1.758 2.860 1.00 0.00 H HETATM 99 H10 UNL 1 16.566 -0.316 3.429 1.00 0.00 H HETATM 100 H11 UNL 1 17.072 0.837 2.192 1.00 0.00 H HETATM 101 H12 UNL 1 14.504 -2.016 -0.159 1.00 0.00 H HETATM 102 H13 UNL 1 12.085 -1.415 -0.375 1.00 0.00 H HETATM 103 H14 UNL 1 10.052 -0.610 -0.777 1.00 0.00 H HETATM 104 H15 UNL 1 6.333 1.685 1.017 1.00 0.00 H HETATM 105 H16 UNL 1 4.177 1.575 -0.105 1.00 0.00 H HETATM 106 H17 UNL 1 2.651 0.230 -0.486 1.00 0.00 H HETATM 107 H18 UNL 1 1.040 0.631 -2.933 1.00 0.00 H HETATM 108 H19 UNL 1 1.180 -1.590 -2.991 1.00 0.00 H HETATM 109 H20 UNL 1 0.925 -1.841 -1.274 1.00 0.00 H HETATM 110 H21 UNL 1 -0.910 -2.285 -3.153 1.00 0.00 H HETATM 111 H22 UNL 1 -0.984 -2.516 -0.871 1.00 0.00 H HETATM 112 H23 UNL 1 -0.928 0.533 -3.350 1.00 0.00 H HETATM 113 H24 UNL 1 -2.863 -1.318 -4.228 1.00 0.00 H HETATM 114 H25 UNL 1 -2.871 -0.462 -1.489 1.00 0.00 H HETATM 115 H26 UNL 1 -4.982 1.817 -4.339 1.00 0.00 H HETATM 116 H27 UNL 1 -3.153 3.520 -2.637 1.00 0.00 H HETATM 117 H28 UNL 1 -2.399 3.839 -4.567 1.00 0.00 H HETATM 118 H29 UNL 1 -4.966 4.969 -2.499 1.00 0.00 H HETATM 119 H30 UNL 1 -5.021 6.258 -4.327 1.00 0.00 H HETATM 120 H31 UNL 1 -6.018 4.986 -5.171 1.00 0.00 H HETATM 121 H32 UNL 1 -4.240 4.968 -5.277 1.00 0.00 H HETATM 122 H33 UNL 1 -6.669 3.057 -4.213 1.00 0.00 H HETATM 123 H34 UNL 1 -7.032 4.047 -2.685 1.00 0.00 H HETATM 124 H35 UNL 1 -5.912 -0.355 -0.765 1.00 0.00 H HETATM 125 H36 UNL 1 -7.682 -1.334 -2.022 1.00 0.00 H HETATM 126 H37 UNL 1 -6.824 0.211 -4.087 1.00 0.00 H HETATM 127 H38 UNL 1 -8.385 1.436 -3.065 1.00 0.00 H HETATM 128 H39 UNL 1 -9.473 0.455 -1.983 1.00 0.00 H HETATM 129 H40 UNL 1 -8.433 -2.302 -3.661 1.00 0.00 H HETATM 130 H41 UNL 1 -8.051 -1.602 -5.248 1.00 0.00 H HETATM 131 H42 UNL 1 -8.684 0.351 -0.211 1.00 0.00 H HETATM 132 H43 UNL 1 -6.325 -1.301 1.706 1.00 0.00 H HETATM 133 H44 UNL 1 -7.406 0.360 4.023 1.00 0.00 H HETATM 134 H45 UNL 1 -6.242 -2.101 4.510 1.00 0.00 H HETATM 135 H46 UNL 1 -7.596 -2.593 3.231 1.00 0.00 H HETATM 136 H47 UNL 1 -9.579 -1.522 4.781 1.00 0.00 H HETATM 137 H48 UNL 1 -8.296 -2.792 1.110 1.00 0.00 H HETATM 138 H49 UNL 1 -10.105 -2.607 -0.578 1.00 0.00 H HETATM 139 H50 UNL 1 -12.221 -1.687 -1.258 1.00 0.00 H HETATM 140 H51 UNL 1 -14.823 -0.913 0.627 1.00 0.00 H HETATM 141 H52 UNL 1 -10.463 -0.107 3.627 1.00 0.00 H HETATM 142 H53 UNL 1 -5.330 1.482 2.354 1.00 0.00 H HETATM 143 H54 UNL 1 -2.851 -0.553 0.786 1.00 0.00 H HETATM 144 H55 UNL 1 -4.533 -2.453 1.033 1.00 0.00 H HETATM 145 H56 UNL 1 -2.838 -2.833 0.860 1.00 0.00 H HETATM 146 H57 UNL 1 -4.357 -3.040 3.374 1.00 0.00 H HETATM 147 H58 UNL 1 -2.335 -4.384 1.920 1.00 0.00 H HETATM 148 H59 UNL 1 -2.681 -1.598 4.376 1.00 0.00 H HETATM 149 H60 UNL 1 -1.543 -2.852 3.904 1.00 0.00 H HETATM 150 H61 UNL 1 1.088 -0.380 0.907 1.00 0.00 H HETATM 151 H62 UNL 1 1.600 1.644 1.743 1.00 0.00 H HETATM 152 H63 UNL 1 0.155 2.701 3.582 1.00 0.00 H HETATM 153 H64 UNL 1 -1.252 1.955 2.811 1.00 0.00 H HETATM 154 H65 UNL 1 -0.172 3.129 1.895 1.00 0.00 H HETATM 155 H66 UNL 1 0.831 0.860 4.215 1.00 0.00 H HETATM 156 H67 UNL 1 -1.469 0.985 0.163 1.00 0.00 H HETATM 157 H68 UNL 1 5.958 -0.722 -3.244 1.00 0.00 H HETATM 158 H69 UNL 1 8.119 -0.572 -2.048 1.00 0.00 H HETATM 159 H70 UNL 1 12.564 1.510 2.677 1.00 0.00 H HETATM 160 H71 UNL 1 14.924 0.894 2.874 1.00 0.00 H CONECT 1 2 90 91 92 CONECT 2 3 93 94 CONECT 3 4 95 96 CONECT 4 5 97 98 CONECT 5 6 99 100 CONECT 6 7 CONECT 7 8 8 89 CONECT 8 9 101 CONECT 9 10 10 102 CONECT 10 11 88 CONECT 11 12 12 87 CONECT 12 13 103 CONECT 13 14 86 86 CONECT 14 15 15 85 CONECT 15 16 104 CONECT 16 17 17 105 CONECT 17 18 84 CONECT 18 19 19 20 CONECT 20 21 106 CONECT 21 22 82 107 CONECT 22 23 108 109 CONECT 23 24 25 110 CONECT 24 111 CONECT 25 26 27 112 CONECT 26 113 CONECT 27 28 114 CONECT 28 29 29 30 CONECT 30 31 36 115 CONECT 31 32 33 116 CONECT 32 117 CONECT 33 34 35 118 CONECT 34 119 120 121 CONECT 35 36 122 123 CONECT 36 37 CONECT 37 38 38 39 CONECT 39 40 46 124 CONECT 40 41 42 125 CONECT 41 126 CONECT 42 43 127 128 CONECT 43 44 45 45 CONECT 44 129 130 CONECT 46 47 131 CONECT 47 48 48 49 CONECT 49 50 66 132 CONECT 50 51 52 133 CONECT 51 134 CONECT 52 53 54 135 CONECT 53 136 CONECT 54 55 55 65 CONECT 55 56 137 CONECT 56 57 57 138 CONECT 57 58 59 CONECT 58 139 CONECT 59 60 65 65 CONECT 60 61 CONECT 61 62 62 63 63 CONECT 61 64 CONECT 64 140 CONECT 65 141 CONECT 66 67 142 CONECT 67 68 68 69 CONECT 69 70 74 143 CONECT 70 71 144 145 CONECT 71 72 73 146 CONECT 72 147 CONECT 73 74 148 149 CONECT 74 75 CONECT 75 76 76 77 CONECT 77 78 81 150 CONECT 78 79 80 151 CONECT 79 152 153 154 CONECT 80 155 CONECT 81 82 156 CONECT 82 83 83 CONECT 84 85 85 157 CONECT 85 158 CONECT 86 87 CONECT 88 89 89 159 CONECT 89 160 END