COMPND HMDB0289262 HETATM 1 C1 UNL 1 0.809 -4.219 4.006 1.00 0.00 C HETATM 2 C2 UNL 1 1.448 -2.996 3.381 1.00 0.00 C HETATM 3 C3 UNL 1 2.929 -3.083 3.589 1.00 0.00 C HETATM 4 C4 UNL 1 3.685 -1.917 3.013 1.00 0.00 C HETATM 5 C5 UNL 1 3.450 -1.823 1.524 1.00 0.00 C HETATM 6 C6 UNL 1 4.197 -0.660 0.912 1.00 0.00 C HETATM 7 O1 UNL 1 3.955 -0.615 -0.439 1.00 0.00 O HETATM 8 C7 UNL 1 3.724 0.575 1.628 1.00 0.00 C HETATM 9 C8 UNL 1 4.532 1.469 2.111 1.00 0.00 C HETATM 10 C9 UNL 1 4.115 2.676 2.806 1.00 0.00 C HETATM 11 C10 UNL 1 2.624 2.909 2.849 1.00 0.00 C HETATM 12 C11 UNL 1 2.066 3.320 1.502 1.00 0.00 C HETATM 13 C12 UNL 1 0.599 3.488 1.609 1.00 0.00 C HETATM 14 C13 UNL 1 -0.060 4.568 1.359 1.00 0.00 C HETATM 15 C14 UNL 1 0.477 5.845 0.925 1.00 0.00 C HETATM 16 C15 UNL 1 -0.038 6.230 -0.444 1.00 0.00 C HETATM 17 O2 UNL 1 0.258 7.377 -0.843 1.00 0.00 O HETATM 18 O3 UNL 1 -0.791 5.361 -1.213 1.00 0.00 O HETATM 19 C16 UNL 1 -1.218 5.784 -2.490 1.00 0.00 C HETATM 20 C17 UNL 1 -1.983 4.732 -3.222 1.00 0.00 C HETATM 21 C18 UNL 1 -3.311 4.379 -2.622 1.00 0.00 C HETATM 22 O4 UNL 1 -4.130 5.472 -2.498 1.00 0.00 O HETATM 23 P1 UNL 1 -5.640 5.140 -1.901 1.00 0.00 P HETATM 24 O5 UNL 1 -6.479 4.592 -3.060 1.00 0.00 O HETATM 25 O6 UNL 1 -6.436 6.586 -1.412 1.00 0.00 O1- HETATM 26 O7 UNL 1 -5.656 4.076 -0.608 1.00 0.00 O HETATM 27 C19 UNL 1 -4.924 4.613 0.440 1.00 0.00 C HETATM 28 C20 UNL 1 -4.954 3.719 1.660 1.00 0.00 C HETATM 29 N1 UNL 1 -4.436 2.408 1.450 1.00 0.00 N1+ HETATM 30 C21 UNL 1 -3.020 2.323 1.233 1.00 0.00 C HETATM 31 C22 UNL 1 -4.719 1.653 2.684 1.00 0.00 C HETATM 32 C23 UNL 1 -5.122 1.697 0.387 1.00 0.00 C HETATM 33 O8 UNL 1 -1.170 3.595 -3.312 1.00 0.00 O HETATM 34 C24 UNL 1 -0.703 3.001 -4.454 1.00 0.00 C HETATM 35 O9 UNL 1 -1.030 3.500 -5.555 1.00 0.00 O HETATM 36 C25 UNL 1 0.177 1.783 -4.408 1.00 0.00 C HETATM 37 C26 UNL 1 -0.418 0.666 -5.207 1.00 0.00 C HETATM 38 C27 UNL 1 0.402 -0.579 -5.231 1.00 0.00 C HETATM 39 C28 UNL 1 0.677 -1.165 -3.877 1.00 0.00 C HETATM 40 C29 UNL 1 -0.543 -1.523 -3.097 1.00 0.00 C HETATM 41 C30 UNL 1 -1.423 -2.530 -3.779 1.00 0.00 C HETATM 42 C31 UNL 1 -2.618 -2.904 -2.991 1.00 0.00 C HETATM 43 C32 UNL 1 -2.430 -3.594 -1.696 1.00 0.00 C HETATM 44 C33 UNL 1 -1.817 -4.921 -1.728 1.00 0.00 C HETATM 45 O10 UNL 1 -2.550 -6.041 -1.703 1.00 0.00 O HETATM 46 C34 UNL 1 -1.787 -7.097 -1.747 1.00 0.00 C HETATM 47 C35 UNL 1 -2.246 -8.517 -1.741 1.00 0.00 C HETATM 48 C36 UNL 1 -2.040 -9.195 -0.418 1.00 0.00 C HETATM 49 C37 UNL 1 -2.767 -8.531 0.710 1.00 0.00 C HETATM 50 C38 UNL 1 -0.479 -6.699 -1.803 1.00 0.00 C HETATM 51 C39 UNL 1 0.736 -7.583 -1.869 1.00 0.00 C HETATM 52 C40 UNL 1 -0.508 -5.298 -1.788 1.00 0.00 C HETATM 53 C41 UNL 1 0.724 -4.480 -1.803 1.00 0.00 C HETATM 54 C42 UNL 1 2.662 4.250 3.642 1.00 0.00 C HETATM 55 O11 UNL 1 3.069 3.925 4.927 1.00 0.00 O HETATM 56 C43 UNL 1 3.810 5.002 2.950 1.00 0.00 C HETATM 57 C44 UNL 1 4.600 3.965 2.185 1.00 0.00 C HETATM 58 O12 UNL 1 5.980 4.128 2.405 1.00 0.00 O HETATM 59 H1 UNL 1 0.010 -4.654 3.369 1.00 0.00 H HETATM 60 H2 UNL 1 1.536 -5.025 4.206 1.00 0.00 H HETATM 61 H3 UNL 1 0.338 -3.974 4.983 1.00 0.00 H HETATM 62 H4 UNL 1 1.234 -3.088 2.280 1.00 0.00 H HETATM 63 H5 UNL 1 0.965 -2.104 3.780 1.00 0.00 H HETATM 64 H6 UNL 1 3.104 -3.183 4.679 1.00 0.00 H HETATM 65 H7 UNL 1 3.261 -4.028 3.094 1.00 0.00 H HETATM 66 H8 UNL 1 4.771 -2.089 3.197 1.00 0.00 H HETATM 67 H9 UNL 1 3.408 -1.009 3.550 1.00 0.00 H HETATM 68 H10 UNL 1 2.356 -1.688 1.330 1.00 0.00 H HETATM 69 H11 UNL 1 3.757 -2.779 1.053 1.00 0.00 H HETATM 70 H12 UNL 1 5.266 -0.840 1.058 1.00 0.00 H HETATM 71 H13 UNL 1 4.752 -0.259 -0.946 1.00 0.00 H HETATM 72 H14 UNL 1 2.658 0.679 1.741 1.00 0.00 H HETATM 73 H15 UNL 1 5.615 1.272 1.968 1.00 0.00 H HETATM 74 H16 UNL 1 4.452 2.720 3.870 1.00 0.00 H HETATM 75 H17 UNL 1 2.046 2.155 3.370 1.00 0.00 H HETATM 76 H18 UNL 1 2.451 4.344 1.219 1.00 0.00 H HETATM 77 H19 UNL 1 2.343 2.683 0.668 1.00 0.00 H HETATM 78 H20 UNL 1 0.032 2.579 1.938 1.00 0.00 H HETATM 79 H21 UNL 1 -1.162 4.525 1.494 1.00 0.00 H HETATM 80 H22 UNL 1 1.550 5.963 0.918 1.00 0.00 H HETATM 81 H23 UNL 1 0.091 6.706 1.572 1.00 0.00 H HETATM 82 H24 UNL 1 -0.333 6.140 -3.039 1.00 0.00 H HETATM 83 H25 UNL 1 -1.869 6.696 -2.340 1.00 0.00 H HETATM 84 H26 UNL 1 -2.138 5.058 -4.308 1.00 0.00 H HETATM 85 H27 UNL 1 -3.143 3.783 -1.730 1.00 0.00 H HETATM 86 H28 UNL 1 -3.815 3.706 -3.387 1.00 0.00 H HETATM 87 H29 UNL 1 -5.496 5.539 0.748 1.00 0.00 H HETATM 88 H30 UNL 1 -3.935 4.963 0.161 1.00 0.00 H HETATM 89 H31 UNL 1 -5.994 3.674 2.012 1.00 0.00 H HETATM 90 H32 UNL 1 -4.384 4.267 2.445 1.00 0.00 H HETATM 91 H33 UNL 1 -2.643 2.984 0.455 1.00 0.00 H HETATM 92 H34 UNL 1 -2.463 2.384 2.202 1.00 0.00 H HETATM 93 H35 UNL 1 -2.825 1.280 0.863 1.00 0.00 H HETATM 94 H36 UNL 1 -4.203 0.695 2.725 1.00 0.00 H HETATM 95 H37 UNL 1 -4.318 2.294 3.508 1.00 0.00 H HETATM 96 H38 UNL 1 -5.815 1.611 2.835 1.00 0.00 H HETATM 97 H39 UNL 1 -4.660 1.855 -0.594 1.00 0.00 H HETATM 98 H40 UNL 1 -6.183 2.025 0.430 1.00 0.00 H HETATM 99 H41 UNL 1 -5.100 0.622 0.637 1.00 0.00 H HETATM 100 H42 UNL 1 1.188 2.062 -4.788 1.00 0.00 H HETATM 101 H43 UNL 1 0.327 1.524 -3.340 1.00 0.00 H HETATM 102 H44 UNL 1 -0.490 1.025 -6.267 1.00 0.00 H HETATM 103 H45 UNL 1 -1.475 0.503 -4.895 1.00 0.00 H HETATM 104 H46 UNL 1 -0.099 -1.324 -5.895 1.00 0.00 H HETATM 105 H47 UNL 1 1.369 -0.339 -5.713 1.00 0.00 H HETATM 106 H48 UNL 1 1.247 -0.395 -3.289 1.00 0.00 H HETATM 107 H49 UNL 1 1.306 -2.072 -4.005 1.00 0.00 H HETATM 108 H50 UNL 1 -0.288 -1.854 -2.093 1.00 0.00 H HETATM 109 H51 UNL 1 -1.183 -0.604 -2.947 1.00 0.00 H HETATM 110 H52 UNL 1 -0.846 -3.420 -4.048 1.00 0.00 H HETATM 111 H53 UNL 1 -1.700 -2.068 -4.774 1.00 0.00 H HETATM 112 H54 UNL 1 -3.235 -1.960 -2.854 1.00 0.00 H HETATM 113 H55 UNL 1 -3.285 -3.513 -3.680 1.00 0.00 H HETATM 114 H56 UNL 1 -1.816 -2.967 -0.991 1.00 0.00 H HETATM 115 H57 UNL 1 -3.442 -3.643 -1.197 1.00 0.00 H HETATM 116 H58 UNL 1 -1.674 -9.096 -2.507 1.00 0.00 H HETATM 117 H59 UNL 1 -3.345 -8.580 -1.963 1.00 0.00 H HETATM 118 H60 UNL 1 -0.966 -9.395 -0.190 1.00 0.00 H HETATM 119 H61 UNL 1 -2.507 -10.218 -0.530 1.00 0.00 H HETATM 120 H62 UNL 1 -3.768 -8.233 0.325 1.00 0.00 H HETATM 121 H63 UNL 1 -2.841 -9.241 1.549 1.00 0.00 H HETATM 122 H64 UNL 1 -2.279 -7.616 1.088 1.00 0.00 H HETATM 123 H65 UNL 1 0.537 -8.300 -2.721 1.00 0.00 H HETATM 124 H66 UNL 1 1.638 -7.038 -2.152 1.00 0.00 H HETATM 125 H67 UNL 1 0.923 -8.115 -0.927 1.00 0.00 H HETATM 126 H68 UNL 1 1.594 -5.128 -1.478 1.00 0.00 H HETATM 127 H69 UNL 1 0.653 -3.707 -1.010 1.00 0.00 H HETATM 128 H70 UNL 1 0.999 -4.121 -2.795 1.00 0.00 H HETATM 129 H71 UNL 1 1.715 4.780 3.579 1.00 0.00 H HETATM 130 H72 UNL 1 2.779 3.018 5.202 1.00 0.00 H HETATM 131 H73 UNL 1 3.457 5.835 2.344 1.00 0.00 H HETATM 132 H74 UNL 1 4.513 5.395 3.744 1.00 0.00 H HETATM 133 H75 UNL 1 4.351 4.032 1.129 1.00 0.00 H HETATM 134 H76 UNL 1 6.195 5.068 2.209 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 62 63 CONECT 3 4 64 65 CONECT 4 5 66 67 CONECT 5 6 68 69 CONECT 6 7 8 70 CONECT 7 71 CONECT 8 9 9 72 CONECT 9 10 73 CONECT 10 11 57 74 CONECT 11 12 54 75 CONECT 12 13 76 77 CONECT 13 14 14 78 CONECT 14 15 79 CONECT 15 16 80 81 CONECT 16 17 17 18 CONECT 18 19 CONECT 19 20 82 83 CONECT 20 21 33 84 CONECT 21 22 85 86 CONECT 22 23 CONECT 23 24 24 25 26 CONECT 26 27 CONECT 27 28 87 88 CONECT 28 29 89 90 CONECT 29 30 31 32 CONECT 30 91 92 93 CONECT 31 94 95 96 CONECT 32 97 98 99 CONECT 33 34 CONECT 34 35 35 36 CONECT 36 37 100 101 CONECT 37 38 102 103 CONECT 38 39 104 105 CONECT 39 40 106 107 CONECT 40 41 108 109 CONECT 41 42 110 111 CONECT 42 43 112 113 CONECT 43 44 114 115 CONECT 44 45 52 52 CONECT 45 46 CONECT 46 47 50 50 CONECT 47 48 116 117 CONECT 48 49 118 119 CONECT 49 120 121 122 CONECT 50 51 52 CONECT 51 123 124 125 CONECT 52 53 CONECT 53 126 127 128 CONECT 54 55 56 129 CONECT 55 130 CONECT 56 57 131 132 CONECT 57 58 133 CONECT 58 134 END