COMPND HMDB0289558 HETATM 1 C1 UNL 1 -2.702 -9.658 -16.342 1.00 0.00 C HETATM 2 C2 UNL 1 -1.197 -9.597 -16.073 1.00 0.00 C HETATM 3 C3 UNL 1 -0.785 -10.756 -15.184 1.00 0.00 C HETATM 4 C4 UNL 1 -1.509 -10.709 -13.864 1.00 0.00 C HETATM 5 C5 UNL 1 -1.201 -9.416 -13.114 1.00 0.00 C HETATM 6 C6 UNL 1 -1.940 -9.383 -11.800 1.00 0.00 C HETATM 7 C7 UNL 1 -1.610 -8.087 -11.086 1.00 0.00 C HETATM 8 C8 UNL 1 -2.338 -8.003 -9.762 1.00 0.00 C HETATM 9 C9 UNL 1 -2.010 -6.723 -9.052 1.00 0.00 C HETATM 10 C10 UNL 1 -2.744 -6.647 -7.745 1.00 0.00 C HETATM 11 C11 UNL 1 -2.429 -5.366 -7.003 1.00 0.00 C HETATM 12 C12 UNL 1 -3.213 -5.377 -5.710 1.00 0.00 C HETATM 13 C13 UNL 1 -2.992 -4.164 -4.862 1.00 0.00 C HETATM 14 C14 UNL 1 -1.554 -4.007 -4.461 1.00 0.00 C HETATM 15 C15 UNL 1 -1.428 -2.756 -3.587 1.00 0.00 C HETATM 16 C16 UNL 1 0.017 -2.570 -3.162 1.00 0.00 C HETATM 17 C17 UNL 1 0.229 -1.392 -2.302 1.00 0.00 C HETATM 18 C18 UNL 1 0.722 -1.525 -1.093 1.00 0.00 C HETATM 19 O1 UNL 1 0.965 -0.502 -0.197 1.00 0.00 O HETATM 20 C19 UNL 1 2.289 -0.062 0.083 1.00 0.00 C HETATM 21 C20 UNL 1 2.343 1.052 1.092 1.00 0.00 C HETATM 22 O2 UNL 1 1.778 0.663 2.345 1.00 0.00 O HETATM 23 C21 UNL 1 1.790 1.568 3.391 1.00 0.00 C HETATM 24 O3 UNL 1 2.308 2.706 3.178 1.00 0.00 O HETATM 25 C22 UNL 1 1.243 1.302 4.743 1.00 0.00 C HETATM 26 C23 UNL 1 1.507 2.464 5.675 1.00 0.00 C HETATM 27 C24 UNL 1 0.967 2.225 7.055 1.00 0.00 C HETATM 28 C25 UNL 1 1.272 3.403 7.970 1.00 0.00 C HETATM 29 C26 UNL 1 0.727 3.151 9.337 1.00 0.00 C HETATM 30 O4 UNL 1 0.104 2.127 9.538 1.00 0.00 O HETATM 31 C27 UNL 1 0.942 4.128 10.429 1.00 0.00 C HETATM 32 C28 UNL 1 0.331 3.720 11.726 1.00 0.00 C HETATM 33 C29 UNL 1 0.884 2.408 12.236 1.00 0.00 C HETATM 34 O5 UNL 1 2.282 2.477 12.165 1.00 0.00 O HETATM 35 C30 UNL 1 0.517 2.442 13.707 1.00 0.00 C HETATM 36 C31 UNL 1 0.183 3.884 14.043 1.00 0.00 C HETATM 37 O6 UNL 1 0.704 4.292 15.246 1.00 0.00 O HETATM 38 C32 UNL 1 0.735 4.647 12.859 1.00 0.00 C HETATM 39 C33 UNL 1 0.230 6.011 12.729 1.00 0.00 C HETATM 40 C34 UNL 1 -0.564 6.500 13.689 1.00 0.00 C HETATM 41 C35 UNL 1 -1.104 7.888 13.602 1.00 0.00 C HETATM 42 O7 UNL 1 -1.960 8.130 14.672 1.00 0.00 O HETATM 43 C36 UNL 1 0.051 8.883 13.729 1.00 0.00 C HETATM 44 C37 UNL 1 -0.431 10.297 13.647 1.00 0.00 C HETATM 45 C38 UNL 1 -1.117 10.602 12.350 1.00 0.00 C HETATM 46 C39 UNL 1 -1.592 12.033 12.286 1.00 0.00 C HETATM 47 C40 UNL 1 -2.275 12.336 10.990 1.00 0.00 C HETATM 48 C41 UNL 1 2.885 0.457 -1.224 1.00 0.00 C HETATM 49 O8 UNL 1 2.917 -0.560 -2.184 1.00 0.00 O HETATM 50 P1 UNL 1 3.563 -0.039 -3.634 1.00 0.00 P HETATM 51 O9 UNL 1 4.943 -0.626 -3.882 1.00 0.00 O HETATM 52 O10 UNL 1 3.667 1.655 -3.571 1.00 0.00 O1- HETATM 53 O11 UNL 1 2.515 -0.462 -4.881 1.00 0.00 O HETATM 54 C42 UNL 1 3.156 -0.370 -6.122 1.00 0.00 C HETATM 55 C43 UNL 1 2.214 -0.749 -7.238 1.00 0.00 C HETATM 56 N1 UNL 1 2.859 -0.659 -8.523 1.00 0.00 N1+ HETATM 57 C44 UNL 1 3.284 -1.963 -9.009 1.00 0.00 C HETATM 58 C45 UNL 1 4.020 0.225 -8.488 1.00 0.00 C HETATM 59 C46 UNL 1 1.942 -0.088 -9.495 1.00 0.00 C HETATM 60 H1 UNL 1 -3.208 -9.401 -15.382 1.00 0.00 H HETATM 61 H2 UNL 1 -2.916 -8.890 -17.103 1.00 0.00 H HETATM 62 H3 UNL 1 -2.969 -10.661 -16.701 1.00 0.00 H HETATM 63 H4 UNL 1 -0.922 -8.619 -15.669 1.00 0.00 H HETATM 64 H5 UNL 1 -0.706 -9.718 -17.058 1.00 0.00 H HETATM 65 H6 UNL 1 -1.099 -11.684 -15.699 1.00 0.00 H HETATM 66 H7 UNL 1 0.314 -10.814 -15.080 1.00 0.00 H HETATM 67 H8 UNL 1 -2.576 -10.870 -14.020 1.00 0.00 H HETATM 68 H9 UNL 1 -1.114 -11.535 -13.242 1.00 0.00 H HETATM 69 H10 UNL 1 -1.587 -8.594 -13.745 1.00 0.00 H HETATM 70 H11 UNL 1 -0.122 -9.313 -13.006 1.00 0.00 H HETATM 71 H12 UNL 1 -3.024 -9.405 -11.946 1.00 0.00 H HETATM 72 H13 UNL 1 -1.660 -10.270 -11.164 1.00 0.00 H HETATM 73 H14 UNL 1 -1.921 -7.267 -11.757 1.00 0.00 H HETATM 74 H15 UNL 1 -0.520 -8.054 -10.962 1.00 0.00 H HETATM 75 H16 UNL 1 -2.023 -8.874 -9.153 1.00 0.00 H HETATM 76 H17 UNL 1 -3.424 -8.118 -9.956 1.00 0.00 H HETATM 77 H18 UNL 1 -0.905 -6.710 -8.891 1.00 0.00 H HETATM 78 H19 UNL 1 -2.260 -5.886 -9.730 1.00 0.00 H HETATM 79 H20 UNL 1 -3.833 -6.737 -7.940 1.00 0.00 H HETATM 80 H21 UNL 1 -2.440 -7.510 -7.128 1.00 0.00 H HETATM 81 H22 UNL 1 -2.751 -4.520 -7.641 1.00 0.00 H HETATM 82 H23 UNL 1 -1.340 -5.354 -6.773 1.00 0.00 H HETATM 83 H24 UNL 1 -4.304 -5.388 -6.001 1.00 0.00 H HETATM 84 H25 UNL 1 -3.052 -6.324 -5.164 1.00 0.00 H HETATM 85 H26 UNL 1 -3.376 -3.275 -5.418 1.00 0.00 H HETATM 86 H27 UNL 1 -3.598 -4.238 -3.953 1.00 0.00 H HETATM 87 H28 UNL 1 -1.266 -4.905 -3.899 1.00 0.00 H HETATM 88 H29 UNL 1 -0.951 -3.842 -5.365 1.00 0.00 H HETATM 89 H30 UNL 1 -2.043 -2.837 -2.669 1.00 0.00 H HETATM 90 H31 UNL 1 -1.776 -1.875 -4.159 1.00 0.00 H HETATM 91 H32 UNL 1 0.447 -3.492 -2.745 1.00 0.00 H HETATM 92 H33 UNL 1 0.589 -2.387 -4.114 1.00 0.00 H HETATM 93 H34 UNL 1 -0.025 -0.418 -2.676 1.00 0.00 H HETATM 94 H35 UNL 1 0.971 -2.528 -0.735 1.00 0.00 H HETATM 95 H36 UNL 1 2.851 -0.955 0.436 1.00 0.00 H HETATM 96 H37 UNL 1 1.894 1.982 0.725 1.00 0.00 H HETATM 97 H38 UNL 1 3.414 1.279 1.289 1.00 0.00 H HETATM 98 H39 UNL 1 0.148 1.129 4.699 1.00 0.00 H HETATM 99 H40 UNL 1 1.718 0.372 5.116 1.00 0.00 H HETATM 100 H41 UNL 1 0.996 3.363 5.256 1.00 0.00 H HETATM 101 H42 UNL 1 2.589 2.686 5.750 1.00 0.00 H HETATM 102 H43 UNL 1 1.366 1.304 7.522 1.00 0.00 H HETATM 103 H44 UNL 1 -0.125 2.078 6.965 1.00 0.00 H HETATM 104 H45 UNL 1 2.366 3.578 7.997 1.00 0.00 H HETATM 105 H46 UNL 1 0.823 4.299 7.505 1.00 0.00 H HETATM 106 H47 UNL 1 0.451 5.091 10.103 1.00 0.00 H HETATM 107 H48 UNL 1 2.014 4.374 10.559 1.00 0.00 H HETATM 108 H49 UNL 1 -0.777 3.662 11.679 1.00 0.00 H HETATM 109 H50 UNL 1 0.486 1.521 11.729 1.00 0.00 H HETATM 110 H51 UNL 1 2.686 1.989 12.953 1.00 0.00 H HETATM 111 H52 UNL 1 1.325 2.075 14.351 1.00 0.00 H HETATM 112 H53 UNL 1 -0.365 1.787 13.860 1.00 0.00 H HETATM 113 H54 UNL 1 -0.935 3.968 13.984 1.00 0.00 H HETATM 114 H55 UNL 1 0.054 4.021 15.958 1.00 0.00 H HETATM 115 H56 UNL 1 1.857 4.645 12.872 1.00 0.00 H HETATM 116 H57 UNL 1 0.439 6.680 11.917 1.00 0.00 H HETATM 117 H58 UNL 1 -0.837 5.908 14.554 1.00 0.00 H HETATM 118 H59 UNL 1 -1.644 8.015 12.665 1.00 0.00 H HETATM 119 H60 UNL 1 -2.433 8.973 14.600 1.00 0.00 H HETATM 120 H61 UNL 1 0.712 8.694 12.857 1.00 0.00 H HETATM 121 H62 UNL 1 0.604 8.709 14.670 1.00 0.00 H HETATM 122 H63 UNL 1 0.411 11.011 13.753 1.00 0.00 H HETATM 123 H64 UNL 1 -1.138 10.554 14.476 1.00 0.00 H HETATM 124 H65 UNL 1 -0.381 10.439 11.539 1.00 0.00 H HETATM 125 H66 UNL 1 -1.993 9.960 12.160 1.00 0.00 H HETATM 126 H67 UNL 1 -0.713 12.702 12.422 1.00 0.00 H HETATM 127 H68 UNL 1 -2.291 12.248 13.124 1.00 0.00 H HETATM 128 H69 UNL 1 -2.318 13.443 10.874 1.00 0.00 H HETATM 129 H70 UNL 1 -1.670 11.930 10.159 1.00 0.00 H HETATM 130 H71 UNL 1 -3.323 11.970 10.997 1.00 0.00 H HETATM 131 H72 UNL 1 2.226 1.247 -1.641 1.00 0.00 H HETATM 132 H73 UNL 1 3.891 0.862 -1.059 1.00 0.00 H HETATM 133 H74 UNL 1 3.459 0.671 -6.271 1.00 0.00 H HETATM 134 H75 UNL 1 4.028 -1.048 -6.122 1.00 0.00 H HETATM 135 H76 UNL 1 1.948 -1.820 -7.090 1.00 0.00 H HETATM 136 H77 UNL 1 1.307 -0.135 -7.259 1.00 0.00 H HETATM 137 H78 UNL 1 3.594 -1.852 -10.070 1.00 0.00 H HETATM 138 H79 UNL 1 2.456 -2.685 -8.953 1.00 0.00 H HETATM 139 H80 UNL 1 4.172 -2.245 -8.413 1.00 0.00 H HETATM 140 H81 UNL 1 3.695 1.251 -8.211 1.00 0.00 H HETATM 141 H82 UNL 1 4.490 0.277 -9.490 1.00 0.00 H HETATM 142 H83 UNL 1 4.787 -0.157 -7.791 1.00 0.00 H HETATM 143 H84 UNL 1 1.319 -0.864 -9.961 1.00 0.00 H HETATM 144 H85 UNL 1 2.448 0.471 -10.295 1.00 0.00 H HETATM 145 H86 UNL 1 1.248 0.630 -8.988 1.00 0.00 H CONECT 1 2 60 61 62 CONECT 2 3 63 64 CONECT 3 4 65 66 CONECT 4 5 67 68 CONECT 5 6 69 70 CONECT 6 7 71 72 CONECT 7 8 73 74 CONECT 8 9 75 76 CONECT 9 10 77 78 CONECT 10 11 79 80 CONECT 11 12 81 82 CONECT 12 13 83 84 CONECT 13 14 85 86 CONECT 14 15 87 88 CONECT 15 16 89 90 CONECT 16 17 91 92 CONECT 17 18 18 93 CONECT 18 19 94 CONECT 19 20 CONECT 20 21 48 95 CONECT 21 22 96 97 CONECT 22 23 CONECT 23 24 24 25 CONECT 25 26 98 99 CONECT 26 27 100 101 CONECT 27 28 102 103 CONECT 28 29 104 105 CONECT 29 30 30 31 CONECT 31 32 106 107 CONECT 32 33 38 108 CONECT 33 34 35 109 CONECT 34 110 CONECT 35 36 111 112 CONECT 36 37 38 113 CONECT 37 114 CONECT 38 39 115 CONECT 39 40 40 116 CONECT 40 41 117 CONECT 41 42 43 118 CONECT 42 119 CONECT 43 44 120 121 CONECT 44 45 122 123 CONECT 45 46 124 125 CONECT 46 47 126 127 CONECT 47 128 129 130 CONECT 48 49 131 132 CONECT 49 50 CONECT 50 51 51 52 53 CONECT 53 54 CONECT 54 55 133 134 CONECT 55 56 135 136 CONECT 56 57 58 59 CONECT 57 137 138 139 CONECT 58 140 141 142 CONECT 59 143 144 145 END