COMPND HMDB0041557 HETATM 1 O1 UNL 1 -4.512 -2.162 1.906 1.00 0.00 O HETATM 2 C1 UNL 1 -5.376 -1.827 0.874 1.00 0.00 C HETATM 3 C2 UNL 1 -4.723 -2.416 -0.416 1.00 0.00 C HETATM 4 O2 UNL 1 -3.523 -1.846 -0.552 1.00 0.00 O HETATM 5 C3 UNL 1 -2.914 -1.683 -1.725 1.00 0.00 C HETATM 6 O3 UNL 1 -2.073 -2.765 -2.097 1.00 0.00 O HETATM 7 C4 UNL 1 -0.778 -2.634 -2.552 1.00 0.00 C HETATM 8 C5 UNL 1 -0.172 -3.835 -2.945 1.00 0.00 C HETATM 9 C6 UNL 1 1.113 -3.870 -3.418 1.00 0.00 C HETATM 10 O4 UNL 1 1.706 -5.066 -3.806 1.00 0.00 O HETATM 11 C7 UNL 1 1.827 -2.660 -3.503 1.00 0.00 C HETATM 12 C8 UNL 1 1.287 -1.460 -3.132 1.00 0.00 C HETATM 13 C9 UNL 1 2.048 -0.145 -3.159 1.00 0.00 C HETATM 14 C10 UNL 1 2.458 0.155 -1.749 1.00 0.00 C HETATM 15 C11 UNL 1 3.519 -0.731 -1.500 1.00 0.00 C HETATM 16 C12 UNL 1 4.045 -0.822 -0.245 1.00 0.00 C HETATM 17 C13 UNL 1 3.553 -0.038 0.826 1.00 0.00 C HETATM 18 O5 UNL 1 4.133 -0.203 2.055 1.00 0.00 O HETATM 19 C14 UNL 1 3.652 0.313 3.260 1.00 0.00 C HETATM 20 O6 UNL 1 2.927 -0.713 3.921 1.00 0.00 O HETATM 21 C15 UNL 1 3.594 -1.369 4.892 1.00 0.00 C HETATM 22 C16 UNL 1 3.161 -2.856 4.881 1.00 0.00 C HETATM 23 O7 UNL 1 1.787 -2.977 5.068 1.00 0.00 O HETATM 24 C17 UNL 1 5.078 -1.411 4.645 1.00 0.00 C HETATM 25 O8 UNL 1 5.314 -2.040 3.429 1.00 0.00 O HETATM 26 C18 UNL 1 5.670 -0.027 4.681 1.00 0.00 C HETATM 27 O9 UNL 1 5.972 0.359 5.984 1.00 0.00 O HETATM 28 C19 UNL 1 4.661 0.975 4.137 1.00 0.00 C HETATM 29 O10 UNL 1 4.015 1.639 5.206 1.00 0.00 O HETATM 30 C20 UNL 1 2.539 0.806 0.524 1.00 0.00 C HETATM 31 C21 UNL 1 1.938 0.956 -0.762 1.00 0.00 C HETATM 32 C22 UNL 1 0.969 2.002 -0.975 1.00 0.00 C HETATM 33 C23 UNL 1 -0.455 1.880 -0.953 1.00 0.00 C HETATM 34 C24 UNL 1 -1.437 1.541 -0.027 1.00 0.00 C HETATM 35 C25 UNL 1 -1.088 1.166 1.346 1.00 0.00 C HETATM 36 C26 UNL 1 -1.962 0.896 2.288 1.00 0.00 C HETATM 37 C27 UNL 1 -1.558 0.528 3.634 1.00 0.00 C HETATM 38 C28 UNL 1 -0.271 0.392 4.088 1.00 0.00 C HETATM 39 C29 UNL 1 -0.006 0.054 5.415 1.00 0.00 C HETATM 40 C30 UNL 1 -1.000 -0.157 6.314 1.00 0.00 C HETATM 41 O11 UNL 1 -0.757 -0.496 7.632 1.00 0.00 O HETATM 42 C31 UNL 1 -2.312 -0.028 5.886 1.00 0.00 C HETATM 43 C32 UNL 1 -2.551 0.305 4.580 1.00 0.00 C HETATM 44 C33 UNL 1 -2.778 1.593 -0.354 1.00 0.00 C HETATM 45 C34 UNL 1 -3.212 1.982 -1.612 1.00 0.00 C HETATM 46 O12 UNL 1 -4.570 2.022 -1.903 1.00 0.00 O HETATM 47 C35 UNL 1 -2.240 2.311 -2.508 1.00 0.00 C HETATM 48 C36 UNL 1 -0.902 2.272 -2.218 1.00 0.00 C HETATM 49 O13 UNL 1 0.180 2.589 -3.026 1.00 0.00 O HETATM 50 C37 UNL 1 1.312 2.863 -2.208 1.00 0.00 C HETATM 51 C38 UNL 1 1.298 4.310 -1.931 1.00 0.00 C HETATM 52 C39 UNL 1 0.160 4.918 -1.474 1.00 0.00 C HETATM 53 C40 UNL 1 0.094 6.305 -1.230 1.00 0.00 C HETATM 54 C41 UNL 1 1.193 7.092 -1.447 1.00 0.00 C HETATM 55 O14 UNL 1 1.166 8.471 -1.215 1.00 0.00 O HETATM 56 C42 UNL 1 2.333 6.466 -1.905 1.00 0.00 C HETATM 57 C43 UNL 1 2.401 5.121 -2.145 1.00 0.00 C HETATM 58 O15 UNL 1 3.874 -1.404 -2.703 1.00 0.00 O HETATM 59 C44 UNL 1 3.441 -0.436 -3.706 1.00 0.00 C HETATM 60 C45 UNL 1 3.548 -0.859 -5.073 1.00 0.00 C HETATM 61 C46 UNL 1 2.498 -0.633 -5.938 1.00 0.00 C HETATM 62 C47 UNL 1 2.600 -1.012 -7.250 1.00 0.00 C HETATM 63 C48 UNL 1 3.727 -1.620 -7.751 1.00 0.00 C HETATM 64 O16 UNL 1 3.844 -2.009 -9.091 1.00 0.00 O HETATM 65 C49 UNL 1 4.767 -1.839 -6.873 1.00 0.00 C HETATM 66 C50 UNL 1 4.692 -1.474 -5.568 1.00 0.00 C HETATM 67 C51 UNL 1 -0.034 -1.502 -2.660 1.00 0.00 C HETATM 68 C52 UNL 1 -3.858 -1.492 -2.900 1.00 0.00 C HETATM 69 O17 UNL 1 -3.130 -1.746 -4.071 1.00 0.00 O HETATM 70 C53 UNL 1 -5.004 -2.449 -2.837 1.00 0.00 C HETATM 71 O18 UNL 1 -4.489 -3.751 -3.010 1.00 0.00 O HETATM 72 C54 UNL 1 -5.719 -2.303 -1.523 1.00 0.00 C HETATM 73 O19 UNL 1 -6.287 -1.025 -1.487 1.00 0.00 O HETATM 74 H1 UNL 1 -3.896 -1.444 2.173 1.00 0.00 H HETATM 75 H2 UNL 1 -6.400 -2.182 0.999 1.00 0.00 H HETATM 76 H3 UNL 1 -5.445 -0.716 0.753 1.00 0.00 H HETATM 77 H4 UNL 1 -4.602 -3.511 -0.129 1.00 0.00 H HETATM 78 H5 UNL 1 -2.199 -0.800 -1.699 1.00 0.00 H HETATM 79 H6 UNL 1 -0.706 -4.774 -2.887 1.00 0.00 H HETATM 80 H7 UNL 1 2.632 -5.118 -4.152 1.00 0.00 H HETATM 81 H8 UNL 1 2.816 -2.795 -3.898 1.00 0.00 H HETATM 82 H9 UNL 1 1.492 0.550 -3.697 1.00 0.00 H HETATM 83 H10 UNL 1 4.870 -1.506 -0.028 1.00 0.00 H HETATM 84 H11 UNL 1 2.832 1.085 3.088 1.00 0.00 H HETATM 85 H12 UNL 1 3.348 -1.021 5.924 1.00 0.00 H HETATM 86 H13 UNL 1 3.635 -3.414 5.722 1.00 0.00 H HETATM 87 H14 UNL 1 3.448 -3.310 3.937 1.00 0.00 H HETATM 88 H15 UNL 1 1.285 -2.691 4.249 1.00 0.00 H HETATM 89 H16 UNL 1 5.548 -2.076 5.412 1.00 0.00 H HETATM 90 H17 UNL 1 6.251 -2.130 3.191 1.00 0.00 H HETATM 91 H18 UNL 1 6.559 -0.012 4.049 1.00 0.00 H HETATM 92 H19 UNL 1 6.744 -0.159 6.348 1.00 0.00 H HETATM 93 H20 UNL 1 5.208 1.723 3.571 1.00 0.00 H HETATM 94 H21 UNL 1 4.228 1.163 6.070 1.00 0.00 H HETATM 95 H22 UNL 1 2.155 1.440 1.307 1.00 0.00 H HETATM 96 H23 UNL 1 1.209 2.781 -0.136 1.00 0.00 H HETATM 97 H24 UNL 1 -0.060 1.087 1.637 1.00 0.00 H HETATM 98 H25 UNL 1 -3.045 0.955 2.059 1.00 0.00 H HETATM 99 H26 UNL 1 0.539 0.547 3.401 1.00 0.00 H HETATM 100 H27 UNL 1 1.011 -0.038 5.710 1.00 0.00 H HETATM 101 H28 UNL 1 -0.681 -1.488 7.895 1.00 0.00 H HETATM 102 H29 UNL 1 -3.090 -0.195 6.602 1.00 0.00 H HETATM 103 H30 UNL 1 -3.590 0.411 4.249 1.00 0.00 H HETATM 104 H31 UNL 1 -3.563 1.329 0.341 1.00 0.00 H HETATM 105 H32 UNL 1 -5.290 1.784 -1.257 1.00 0.00 H HETATM 106 H33 UNL 1 -2.561 2.618 -3.503 1.00 0.00 H HETATM 107 H34 UNL 1 2.264 2.523 -2.645 1.00 0.00 H HETATM 108 H35 UNL 1 -0.770 4.414 -1.255 1.00 0.00 H HETATM 109 H36 UNL 1 -0.807 6.772 -0.874 1.00 0.00 H HETATM 110 H37 UNL 1 1.421 8.813 -0.273 1.00 0.00 H HETATM 111 H38 UNL 1 3.204 7.098 -2.074 1.00 0.00 H HETATM 112 H39 UNL 1 3.284 4.596 -2.506 1.00 0.00 H HETATM 113 H40 UNL 1 4.035 0.499 -3.480 1.00 0.00 H HETATM 114 H41 UNL 1 1.570 -0.152 -5.595 1.00 0.00 H HETATM 115 H42 UNL 1 1.773 -0.838 -7.944 1.00 0.00 H HETATM 116 H43 UNL 1 3.571 -2.908 -9.440 1.00 0.00 H HETATM 117 H44 UNL 1 5.650 -2.324 -7.306 1.00 0.00 H HETATM 118 H45 UNL 1 5.505 -1.649 -4.888 1.00 0.00 H HETATM 119 H46 UNL 1 -0.480 -0.566 -2.377 1.00 0.00 H HETATM 120 H47 UNL 1 -4.210 -0.425 -2.962 1.00 0.00 H HETATM 121 H48 UNL 1 -3.027 -2.684 -4.286 1.00 0.00 H HETATM 122 H49 UNL 1 -5.691 -2.215 -3.682 1.00 0.00 H HETATM 123 H50 UNL 1 -5.206 -4.441 -2.881 1.00 0.00 H HETATM 124 H51 UNL 1 -6.476 -3.115 -1.449 1.00 0.00 H HETATM 125 H52 UNL 1 -6.206 -0.585 -2.374 1.00 0.00 H CONECT 1 2 74 CONECT 2 3 75 76 CONECT 3 4 72 77 CONECT 4 5 CONECT 5 6 68 78 CONECT 6 7 CONECT 7 8 8 67 CONECT 8 9 79 CONECT 9 10 11 11 CONECT 10 80 CONECT 11 12 81 CONECT 12 13 67 67 CONECT 13 14 59 82 CONECT 14 15 31 31 CONECT 15 16 16 58 CONECT 16 17 83 CONECT 17 18 30 30 CONECT 18 19 CONECT 19 20 28 84 CONECT 20 21 CONECT 21 22 24 85 CONECT 22 23 86 87 CONECT 23 88 CONECT 24 25 26 89 CONECT 25 90 CONECT 26 27 28 91 CONECT 27 92 CONECT 28 29 93 CONECT 29 94 CONECT 30 31 95 CONECT 31 32 CONECT 32 33 50 96 CONECT 33 34 48 48 CONECT 34 35 44 44 CONECT 35 36 36 97 CONECT 36 37 98 CONECT 37 38 38 43 CONECT 38 39 99 CONECT 39 40 40 100 CONECT 40 41 42 CONECT 41 101 CONECT 42 43 43 102 CONECT 43 103 CONECT 44 45 104 CONECT 45 46 47 47 CONECT 46 105 CONECT 47 48 106 CONECT 48 49 CONECT 49 50 CONECT 50 51 107 CONECT 51 52 52 57 CONECT 52 53 108 CONECT 53 54 54 109 CONECT 54 55 56 CONECT 55 110 CONECT 56 57 57 111 CONECT 57 112 CONECT 58 59 CONECT 59 60 113 CONECT 60 61 61 66 CONECT 61 62 114 CONECT 62 63 63 115 CONECT 63 64 65 CONECT 64 116 CONECT 65 66 66 117 CONECT 66 118 CONECT 67 119 CONECT 68 69 70 120 CONECT 69 121 CONECT 70 71 72 122 CONECT 71 123 CONECT 72 73 124 CONECT 73 125 END