COMPND HMDB0292454 HETATM 1 C1 UNL 1 12.637 2.208 1.924 1.00 0.00 C HETATM 2 C2 UNL 1 13.030 1.957 0.449 1.00 0.00 C HETATM 3 C3 UNL 1 11.914 2.378 -0.454 1.00 0.00 C HETATM 4 C4 UNL 1 12.172 2.227 -1.880 1.00 0.00 C HETATM 5 C5 UNL 1 12.448 0.872 -2.472 1.00 0.00 C HETATM 6 C6 UNL 1 13.637 0.187 -1.977 1.00 0.00 C HETATM 7 C7 UNL 1 13.825 -0.982 -1.468 1.00 0.00 C HETATM 8 C8 UNL 1 12.886 -2.047 -1.215 1.00 0.00 C HETATM 9 C9 UNL 1 11.505 -1.937 -1.587 1.00 0.00 C HETATM 10 C10 UNL 1 10.493 -1.999 -0.740 1.00 0.00 C HETATM 11 C11 UNL 1 10.677 -2.194 0.740 1.00 0.00 C HETATM 12 C12 UNL 1 10.041 -1.038 1.377 1.00 0.00 C HETATM 13 C13 UNL 1 9.111 -1.020 2.261 1.00 0.00 C HETATM 14 C14 UNL 1 8.440 -2.135 2.880 1.00 0.00 C HETATM 15 C15 UNL 1 8.772 -3.513 2.632 1.00 0.00 C HETATM 16 C16 UNL 1 7.969 -4.435 2.139 1.00 0.00 C HETATM 17 C17 UNL 1 6.555 -4.194 1.756 1.00 0.00 C HETATM 18 C18 UNL 1 6.279 -4.432 0.335 1.00 0.00 C HETATM 19 C19 UNL 1 5.788 -3.569 -0.532 1.00 0.00 C HETATM 20 C20 UNL 1 5.443 -2.200 -0.153 1.00 0.00 C HETATM 21 C21 UNL 1 6.182 -1.125 -0.921 1.00 0.00 C HETATM 22 C22 UNL 1 5.673 0.179 -0.366 1.00 0.00 C HETATM 23 O1 UNL 1 6.387 1.071 0.102 1.00 0.00 O HETATM 24 O2 UNL 1 4.299 0.349 -0.401 1.00 0.00 O HETATM 25 C23 UNL 1 3.601 1.476 0.056 1.00 0.00 C HETATM 26 C24 UNL 1 2.752 1.015 1.247 1.00 0.00 C HETATM 27 O3 UNL 1 1.692 1.883 1.494 1.00 0.00 O HETATM 28 C25 UNL 1 0.681 1.682 2.388 1.00 0.00 C HETATM 29 O4 UNL 1 0.215 2.693 3.005 1.00 0.00 O HETATM 30 C26 UNL 1 0.076 0.373 2.701 1.00 0.00 C HETATM 31 C27 UNL 1 -1.428 0.530 2.636 1.00 0.00 C HETATM 32 C28 UNL 1 -2.134 -0.835 2.629 1.00 0.00 C HETATM 33 C29 UNL 1 -3.364 -0.693 3.416 1.00 0.00 C HETATM 34 C30 UNL 1 -4.479 -0.265 2.856 1.00 0.00 C HETATM 35 C31 UNL 1 -4.605 -0.163 1.415 1.00 0.00 C HETATM 36 C32 UNL 1 -5.748 0.736 0.931 1.00 0.00 C HETATM 37 C33 UNL 1 -6.937 0.634 1.802 1.00 0.00 C HETATM 38 O5 UNL 1 -6.913 1.523 2.884 1.00 0.00 O HETATM 39 C34 UNL 1 -8.223 0.669 1.064 1.00 0.00 C HETATM 40 C35 UNL 1 -8.138 -0.022 -0.216 1.00 0.00 C HETATM 41 O6 UNL 1 -7.716 -1.168 -0.231 1.00 0.00 O HETATM 42 C36 UNL 1 -8.534 0.556 -1.529 1.00 0.00 C HETATM 43 C37 UNL 1 -9.035 -0.535 -2.397 1.00 0.00 C HETATM 44 C38 UNL 1 -10.324 -0.691 -2.732 1.00 0.00 C HETATM 45 C39 UNL 1 -10.839 -1.769 -3.591 1.00 0.00 C HETATM 46 O7 UNL 1 -9.992 -1.984 -4.702 1.00 0.00 O HETATM 47 C40 UNL 1 -10.988 -3.088 -2.918 1.00 0.00 C HETATM 48 C41 UNL 1 -11.900 -3.196 -1.765 1.00 0.00 C HETATM 49 C42 UNL 1 -11.588 -2.401 -0.540 1.00 0.00 C HETATM 50 C43 UNL 1 -12.633 -2.633 0.548 1.00 0.00 C HETATM 51 C44 UNL 1 -12.706 -4.079 0.950 1.00 0.00 C HETATM 52 C45 UNL 1 -7.570 1.470 -2.172 1.00 0.00 C HETATM 53 O8 UNL 1 -8.192 1.960 -3.357 1.00 0.00 O HETATM 54 C46 UNL 1 -6.229 0.966 -2.538 1.00 0.00 C HETATM 55 O9 UNL 1 -6.095 -0.408 -2.647 1.00 0.00 O HETATM 56 C47 UNL 1 -5.123 1.572 -1.667 1.00 0.00 C HETATM 57 C48 UNL 1 -4.178 2.433 -2.517 1.00 0.00 C HETATM 58 O10 UNL 1 -3.013 2.641 -1.794 1.00 0.00 O HETATM 59 P1 UNL 1 -1.797 1.639 -2.345 1.00 0.00 P HETATM 60 O11 UNL 1 -2.144 0.208 -1.967 1.00 0.00 O HETATM 61 O12 UNL 1 -1.690 1.717 -4.024 1.00 0.00 O HETATM 62 O13 UNL 1 -0.298 2.057 -1.665 1.00 0.00 O HETATM 63 P2 UNL 1 0.753 0.759 -1.905 1.00 0.00 P HETATM 64 O14 UNL 1 0.565 -0.242 -0.797 1.00 0.00 O HETATM 65 O15 UNL 1 0.377 -0.061 -3.353 1.00 0.00 O HETATM 66 O16 UNL 1 2.363 1.201 -1.982 1.00 0.00 O HETATM 67 C49 UNL 1 2.688 2.082 -0.968 1.00 0.00 C HETATM 68 O17 UNL 1 -5.633 2.451 -0.710 1.00 0.00 O HETATM 69 C50 UNL 1 -5.264 2.111 0.594 1.00 0.00 C HETATM 70 N1 UNL 1 -5.690 3.166 1.470 1.00 0.00 N HETATM 71 C51 UNL 1 -6.845 3.831 1.282 1.00 0.00 C HETATM 72 C52 UNL 1 -7.251 4.838 2.130 1.00 0.00 C HETATM 73 C53 UNL 1 -6.402 5.120 3.178 1.00 0.00 C HETATM 74 N2 UNL 1 -6.778 6.149 4.082 1.00 0.00 N HETATM 75 N3 UNL 1 -5.248 4.451 3.360 1.00 0.00 N HETATM 76 C54 UNL 1 -4.892 3.476 2.509 1.00 0.00 C HETATM 77 O18 UNL 1 -3.786 2.856 2.704 1.00 0.00 O HETATM 78 H1 UNL 1 12.979 1.373 2.546 1.00 0.00 H HETATM 79 H2 UNL 1 13.146 3.151 2.282 1.00 0.00 H HETATM 80 H3 UNL 1 11.548 2.345 1.985 1.00 0.00 H HETATM 81 H4 UNL 1 13.280 0.890 0.413 1.00 0.00 H HETATM 82 H5 UNL 1 13.958 2.528 0.286 1.00 0.00 H HETATM 83 H6 UNL 1 10.946 1.911 -0.142 1.00 0.00 H HETATM 84 H7 UNL 1 11.741 3.480 -0.213 1.00 0.00 H HETATM 85 H8 UNL 1 12.999 2.946 -2.214 1.00 0.00 H HETATM 86 H9 UNL 1 11.283 2.621 -2.465 1.00 0.00 H HETATM 87 H10 UNL 1 12.619 1.062 -3.568 1.00 0.00 H HETATM 88 H11 UNL 1 11.482 0.305 -2.353 1.00 0.00 H HETATM 89 H12 UNL 1 14.592 0.838 -2.071 1.00 0.00 H HETATM 90 H13 UNL 1 14.906 -1.190 -1.177 1.00 0.00 H HETATM 91 H14 UNL 1 13.324 -2.976 -1.801 1.00 0.00 H HETATM 92 H15 UNL 1 13.043 -2.365 -0.135 1.00 0.00 H HETATM 93 H16 UNL 1 11.212 -1.837 -2.667 1.00 0.00 H HETATM 94 H17 UNL 1 9.486 -1.910 -1.084 1.00 0.00 H HETATM 95 H18 UNL 1 10.194 -3.177 0.905 1.00 0.00 H HETATM 96 H19 UNL 1 11.719 -2.317 1.031 1.00 0.00 H HETATM 97 H20 UNL 1 10.422 -0.028 1.053 1.00 0.00 H HETATM 98 H21 UNL 1 8.757 0.015 2.615 1.00 0.00 H HETATM 99 H22 UNL 1 8.591 -1.963 4.027 1.00 0.00 H HETATM 100 H23 UNL 1 7.308 -1.950 2.839 1.00 0.00 H HETATM 101 H24 UNL 1 9.789 -3.843 2.928 1.00 0.00 H HETATM 102 H25 UNL 1 8.416 -5.437 2.018 1.00 0.00 H HETATM 103 H26 UNL 1 6.097 -3.317 2.202 1.00 0.00 H HETATM 104 H27 UNL 1 5.995 -5.059 2.292 1.00 0.00 H HETATM 105 H28 UNL 1 6.510 -5.446 -0.036 1.00 0.00 H HETATM 106 H29 UNL 1 5.646 -3.927 -1.563 1.00 0.00 H HETATM 107 H30 UNL 1 4.343 -2.062 -0.401 1.00 0.00 H HETATM 108 H31 UNL 1 5.529 -2.008 0.910 1.00 0.00 H HETATM 109 H32 UNL 1 5.958 -1.213 -2.001 1.00 0.00 H HETATM 110 H33 UNL 1 7.272 -1.187 -0.778 1.00 0.00 H HETATM 111 H34 UNL 1 4.339 2.224 0.412 1.00 0.00 H HETATM 112 H35 UNL 1 2.512 -0.037 1.115 1.00 0.00 H HETATM 113 H36 UNL 1 3.415 1.057 2.161 1.00 0.00 H HETATM 114 H37 UNL 1 0.361 0.055 3.725 1.00 0.00 H HETATM 115 H38 UNL 1 0.405 -0.427 2.007 1.00 0.00 H HETATM 116 H39 UNL 1 -1.731 1.093 3.543 1.00 0.00 H HETATM 117 H40 UNL 1 -1.717 1.134 1.770 1.00 0.00 H HETATM 118 H41 UNL 1 -1.438 -1.559 3.156 1.00 0.00 H HETATM 119 H42 UNL 1 -2.253 -1.112 1.578 1.00 0.00 H HETATM 120 H43 UNL 1 -3.304 -0.957 4.477 1.00 0.00 H HETATM 121 H44 UNL 1 -5.289 0.005 3.521 1.00 0.00 H HETATM 122 H45 UNL 1 -4.840 -1.183 1.031 1.00 0.00 H HETATM 123 H46 UNL 1 -3.658 0.115 0.887 1.00 0.00 H HETATM 124 H47 UNL 1 -6.029 0.277 -0.053 1.00 0.00 H HETATM 125 H48 UNL 1 -6.871 -0.385 2.303 1.00 0.00 H HETATM 126 H49 UNL 1 -7.440 1.194 3.651 1.00 0.00 H HETATM 127 H50 UNL 1 -8.955 0.060 1.699 1.00 0.00 H HETATM 128 H51 UNL 1 -8.722 1.659 1.015 1.00 0.00 H HETATM 129 H52 UNL 1 -9.455 1.172 -1.267 1.00 0.00 H HETATM 130 H53 UNL 1 -8.341 -1.251 -2.790 1.00 0.00 H HETATM 131 H54 UNL 1 -10.986 0.093 -2.327 1.00 0.00 H HETATM 132 H55 UNL 1 -11.844 -1.429 -3.955 1.00 0.00 H HETATM 133 H56 UNL 1 -10.257 -2.842 -5.091 1.00 0.00 H HETATM 134 H57 UNL 1 -11.350 -3.802 -3.730 1.00 0.00 H HETATM 135 H58 UNL 1 -9.989 -3.487 -2.596 1.00 0.00 H HETATM 136 H59 UNL 1 -12.916 -2.816 -2.118 1.00 0.00 H HETATM 137 H60 UNL 1 -12.046 -4.253 -1.422 1.00 0.00 H HETATM 138 H61 UNL 1 -10.616 -2.713 -0.066 1.00 0.00 H HETATM 139 H62 UNL 1 -11.518 -1.320 -0.662 1.00 0.00 H HETATM 140 H63 UNL 1 -13.634 -2.333 0.168 1.00 0.00 H HETATM 141 H64 UNL 1 -12.380 -2.033 1.439 1.00 0.00 H HETATM 142 H65 UNL 1 -13.088 -4.093 2.014 1.00 0.00 H HETATM 143 H66 UNL 1 -11.741 -4.595 0.969 1.00 0.00 H HETATM 144 H67 UNL 1 -13.467 -4.604 0.325 1.00 0.00 H HETATM 145 H68 UNL 1 -7.406 2.405 -1.579 1.00 0.00 H HETATM 146 H69 UNL 1 -8.243 2.925 -3.393 1.00 0.00 H HETATM 147 H70 UNL 1 -5.981 1.340 -3.584 1.00 0.00 H HETATM 148 H71 UNL 1 -5.308 -0.617 -3.205 1.00 0.00 H HETATM 149 H72 UNL 1 -4.470 0.798 -1.232 1.00 0.00 H HETATM 150 H73 UNL 1 -4.008 1.999 -3.506 1.00 0.00 H HETATM 151 H74 UNL 1 -4.689 3.415 -2.641 1.00 0.00 H HETATM 152 H75 UNL 1 -2.004 2.579 -4.362 1.00 0.00 H HETATM 153 H76 UNL 1 0.976 -0.839 -3.384 1.00 0.00 H HETATM 154 H77 UNL 1 1.786 2.473 -0.464 1.00 0.00 H HETATM 155 H78 UNL 1 3.161 2.991 -1.445 1.00 0.00 H HETATM 156 H79 UNL 1 -4.152 2.062 0.588 1.00 0.00 H HETATM 157 H80 UNL 1 -7.506 3.591 0.433 1.00 0.00 H HETATM 158 H81 UNL 1 -8.158 5.388 2.017 1.00 0.00 H HETATM 159 H82 UNL 1 -6.071 6.851 4.367 1.00 0.00 H HETATM 160 H83 UNL 1 -7.757 6.179 4.439 1.00 0.00 H CONECT 1 2 78 79 80 CONECT 2 3 81 82 CONECT 3 4 83 84 CONECT 4 5 85 86 CONECT 5 6 87 88 CONECT 6 7 7 89 CONECT 7 8 90 CONECT 8 9 91 92 CONECT 9 10 10 93 CONECT 10 11 94 CONECT 11 12 95 96 CONECT 12 13 13 97 CONECT 13 14 98 CONECT 14 15 99 100 CONECT 15 16 16 101 CONECT 16 17 102 CONECT 17 18 103 104 CONECT 18 19 19 105 CONECT 19 20 106 CONECT 20 21 107 108 CONECT 21 22 109 110 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 67 111 CONECT 26 27 112 113 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 114 115 CONECT 31 32 116 117 CONECT 32 33 118 119 CONECT 33 34 34 120 CONECT 34 35 121 CONECT 35 36 122 123 CONECT 36 37 69 124 CONECT 37 38 39 125 CONECT 38 126 CONECT 39 40 127 128 CONECT 40 41 41 42 CONECT 42 43 52 129 CONECT 43 44 44 130 CONECT 44 45 131 CONECT 45 46 47 132 CONECT 46 133 CONECT 47 48 134 135 CONECT 48 49 136 137 CONECT 49 50 138 139 CONECT 50 51 140 141 CONECT 51 142 143 144 CONECT 52 53 54 145 CONECT 53 146 CONECT 54 55 56 147 CONECT 55 148 CONECT 56 57 68 149 CONECT 57 58 150 151 CONECT 58 59 CONECT 59 60 60 61 62 CONECT 61 152 CONECT 62 63 CONECT 63 64 64 65 66 CONECT 65 153 CONECT 66 67 CONECT 67 154 155 CONECT 68 69 CONECT 69 70 156 CONECT 70 71 76 CONECT 71 72 72 157 CONECT 72 73 158 CONECT 73 74 75 75 CONECT 74 159 160 CONECT 75 76 CONECT 76 77 77 END