COMPND HMDB0035459 HETATM 1 O1 UNL 1 -9.761 2.305 -0.738 1.00 0.00 O HETATM 2 C1 UNL 1 -8.821 1.621 -1.255 1.00 0.00 C HETATM 3 C2 UNL 1 -9.220 0.487 -2.082 1.00 0.00 C HETATM 4 C3 UNL 1 -8.224 -0.242 -2.634 1.00 0.00 C HETATM 5 C4 UNL 1 -6.840 0.098 -2.405 1.00 0.00 C HETATM 6 C5 UNL 1 -5.861 -0.642 -2.950 1.00 0.00 C HETATM 7 O2 UNL 1 -6.255 -1.720 -3.724 1.00 0.00 O HETATM 8 O3 UNL 1 -4.534 -0.313 -2.726 1.00 0.00 O HETATM 9 C6 UNL 1 -3.540 -0.770 -3.584 1.00 0.00 C HETATM 10 C7 UNL 1 -2.161 -0.270 -3.098 1.00 0.00 C HETATM 11 O4 UNL 1 -1.973 -0.769 -1.823 1.00 0.00 O HETATM 12 C8 UNL 1 -0.690 -0.593 -1.343 1.00 0.00 C HETATM 13 O5 UNL 1 -0.649 -1.348 -0.194 1.00 0.00 O HETATM 14 C9 UNL 1 0.310 -2.285 -0.098 1.00 0.00 C HETATM 15 C10 UNL 1 0.870 -2.344 1.262 1.00 0.00 C HETATM 16 O6 UNL 1 1.191 -1.082 1.844 1.00 0.00 O HETATM 17 C11 UNL 1 2.380 -0.428 1.869 1.00 0.00 C HETATM 18 C12 UNL 1 3.420 -0.945 1.094 1.00 0.00 C HETATM 19 C13 UNL 1 4.625 -0.275 1.130 1.00 0.00 C HETATM 20 C14 UNL 1 5.688 -0.778 0.360 1.00 0.00 C HETATM 21 O7 UNL 1 5.470 -1.919 -0.395 1.00 0.00 O HETATM 22 C15 UNL 1 6.474 -2.507 -1.143 1.00 0.00 C HETATM 23 O8 UNL 1 6.310 -2.261 -2.532 1.00 0.00 O HETATM 24 C16 UNL 1 7.616 -2.203 -3.077 1.00 0.00 C HETATM 25 C17 UNL 1 7.583 -2.034 -4.556 1.00 0.00 C HETATM 26 O9 UNL 1 6.928 -3.073 -5.216 1.00 0.00 O HETATM 27 C18 UNL 1 8.434 -3.372 -2.597 1.00 0.00 C HETATM 28 O10 UNL 1 9.097 -3.898 -3.721 1.00 0.00 O HETATM 29 C19 UNL 1 7.636 -4.475 -1.972 1.00 0.00 C HETATM 30 O11 UNL 1 8.540 -5.232 -1.198 1.00 0.00 O HETATM 31 C20 UNL 1 6.561 -4.015 -1.029 1.00 0.00 C HETATM 32 O12 UNL 1 6.757 -4.358 0.284 1.00 0.00 O HETATM 33 C21 UNL 1 6.875 -0.105 0.407 1.00 0.00 C HETATM 34 C22 UNL 1 7.001 1.046 1.204 1.00 0.00 C HETATM 35 O13 UNL 1 8.238 1.673 1.199 1.00 0.00 O HETATM 36 C23 UNL 1 5.943 1.503 1.939 1.00 0.00 C HETATM 37 C24 UNL 1 4.700 0.840 1.922 1.00 0.00 C HETATM 38 O14 UNL 1 3.709 1.291 2.628 1.00 0.00 O1+ HETATM 39 C25 UNL 1 2.507 0.690 2.642 1.00 0.00 C HETATM 40 C26 UNL 1 1.472 1.293 3.482 1.00 0.00 C HETATM 41 C27 UNL 1 1.727 2.548 4.060 1.00 0.00 C HETATM 42 C28 UNL 1 0.844 3.152 4.923 1.00 0.00 C HETATM 43 C29 UNL 1 -0.358 2.524 5.257 1.00 0.00 C HETATM 44 O15 UNL 1 -1.253 3.122 6.124 1.00 0.00 O HETATM 45 C30 UNL 1 -0.615 1.298 4.698 1.00 0.00 C HETATM 46 O16 UNL 1 -1.775 0.602 4.975 1.00 0.00 O HETATM 47 C31 UNL 1 0.307 0.691 3.811 1.00 0.00 C HETATM 48 O17 UNL 1 0.126 -3.020 2.155 1.00 0.00 O HETATM 49 C32 UNL 1 -1.067 -3.548 1.967 1.00 0.00 C HETATM 50 C33 UNL 1 -2.256 -2.874 2.593 1.00 0.00 C HETATM 51 O18 UNL 1 -2.407 -1.552 2.213 1.00 0.00 O HETATM 52 C34 UNL 1 -3.415 -0.707 2.547 1.00 0.00 C HETATM 53 O19 UNL 1 -4.334 -1.162 3.272 1.00 0.00 O HETATM 54 C35 UNL 1 -3.486 0.712 2.110 1.00 0.00 C HETATM 55 C36 UNL 1 -4.498 1.465 2.469 1.00 0.00 C HETATM 56 C37 UNL 1 -4.693 2.862 2.115 1.00 0.00 C HETATM 57 C38 UNL 1 -3.773 3.573 1.380 1.00 0.00 C HETATM 58 C39 UNL 1 -4.023 4.925 1.084 1.00 0.00 C HETATM 59 C40 UNL 1 -5.144 5.558 1.500 1.00 0.00 C HETATM 60 O20 UNL 1 -5.366 6.911 1.193 1.00 0.00 O HETATM 61 C41 UNL 1 -6.078 4.867 2.236 1.00 0.00 C HETATM 62 O21 UNL 1 -7.254 5.489 2.681 1.00 0.00 O HETATM 63 C42 UNL 1 -5.839 3.545 2.528 1.00 0.00 C HETATM 64 C43 UNL 1 -1.422 -3.941 0.552 1.00 0.00 C HETATM 65 O22 UNL 1 -2.471 -3.183 0.054 1.00 0.00 O HETATM 66 C44 UNL 1 -0.241 -3.719 -0.359 1.00 0.00 C HETATM 67 O23 UNL 1 -0.484 -3.938 -1.680 1.00 0.00 O HETATM 68 C45 UNL 1 -0.476 0.883 -1.176 1.00 0.00 C HETATM 69 O24 UNL 1 -0.175 1.284 0.102 1.00 0.00 O HETATM 70 C46 UNL 1 -1.686 1.673 -1.664 1.00 0.00 C HETATM 71 O25 UNL 1 -1.245 3.016 -1.695 1.00 0.00 O HETATM 72 C47 UNL 1 -2.171 1.237 -3.007 1.00 0.00 C HETATM 73 O26 UNL 1 -1.458 1.769 -4.081 1.00 0.00 O HETATM 74 C48 UNL 1 -6.486 1.230 -1.580 1.00 0.00 C HETATM 75 C49 UNL 1 -7.443 1.991 -1.005 1.00 0.00 C HETATM 76 H1 UNL 1 -10.253 0.234 -2.257 1.00 0.00 H HETATM 77 H2 UNL 1 -8.558 -1.078 -3.243 1.00 0.00 H HETATM 78 H3 UNL 1 -7.005 -1.760 -4.373 1.00 0.00 H HETATM 79 H4 UNL 1 -3.717 -0.487 -4.646 1.00 0.00 H HETATM 80 H5 UNL 1 -3.505 -1.877 -3.547 1.00 0.00 H HETATM 81 H6 UNL 1 -1.402 -0.668 -3.776 1.00 0.00 H HETATM 82 H7 UNL 1 0.025 -0.925 -2.117 1.00 0.00 H HETATM 83 H8 UNL 1 1.114 -2.180 -0.885 1.00 0.00 H HETATM 84 H9 UNL 1 1.913 -2.850 1.224 1.00 0.00 H HETATM 85 H10 UNL 1 3.346 -1.814 0.475 1.00 0.00 H HETATM 86 H11 UNL 1 7.484 -2.132 -0.873 1.00 0.00 H HETATM 87 H12 UNL 1 8.054 -1.281 -2.628 1.00 0.00 H HETATM 88 H13 UNL 1 8.593 -1.904 -4.983 1.00 0.00 H HETATM 89 H14 UNL 1 7.044 -1.078 -4.774 1.00 0.00 H HETATM 90 H15 UNL 1 6.951 -2.805 -6.192 1.00 0.00 H HETATM 91 H16 UNL 1 9.216 -3.060 -1.880 1.00 0.00 H HETATM 92 H17 UNL 1 9.870 -3.332 -3.974 1.00 0.00 H HETATM 93 H18 UNL 1 7.238 -5.198 -2.728 1.00 0.00 H HETATM 94 H19 UNL 1 8.897 -4.713 -0.430 1.00 0.00 H HETATM 95 H20 UNL 1 5.592 -4.506 -1.353 1.00 0.00 H HETATM 96 H21 UNL 1 7.142 -5.266 0.397 1.00 0.00 H HETATM 97 H22 UNL 1 7.736 -0.416 -0.153 1.00 0.00 H HETATM 98 H23 UNL 1 9.023 1.357 0.679 1.00 0.00 H HETATM 99 H24 UNL 1 6.040 2.397 2.553 1.00 0.00 H HETATM 100 H25 UNL 1 2.668 3.023 3.780 1.00 0.00 H HETATM 101 H26 UNL 1 1.060 4.133 5.372 1.00 0.00 H HETATM 102 H27 UNL 1 -2.128 2.749 6.433 1.00 0.00 H HETATM 103 H28 UNL 1 -2.486 0.943 5.591 1.00 0.00 H HETATM 104 H29 UNL 1 0.057 -0.273 3.402 1.00 0.00 H HETATM 105 H30 UNL 1 -1.034 -4.561 2.521 1.00 0.00 H HETATM 106 H31 UNL 1 -2.172 -2.863 3.727 1.00 0.00 H HETATM 107 H32 UNL 1 -3.192 -3.484 2.435 1.00 0.00 H HETATM 108 H33 UNL 1 -2.712 1.157 1.496 1.00 0.00 H HETATM 109 H34 UNL 1 -5.252 0.982 3.087 1.00 0.00 H HETATM 110 H35 UNL 1 -2.873 3.132 1.027 1.00 0.00 H HETATM 111 H36 UNL 1 -3.291 5.473 0.507 1.00 0.00 H HETATM 112 H37 UNL 1 -6.210 7.366 1.519 1.00 0.00 H HETATM 113 H38 UNL 1 -7.901 4.926 3.221 1.00 0.00 H HETATM 114 H39 UNL 1 -6.545 2.964 3.101 1.00 0.00 H HETATM 115 H40 UNL 1 -1.725 -4.997 0.476 1.00 0.00 H HETATM 116 H41 UNL 1 -2.991 -3.739 -0.573 1.00 0.00 H HETATM 117 H42 UNL 1 0.590 -4.371 -0.037 1.00 0.00 H HETATM 118 H43 UNL 1 -1.368 -3.531 -1.934 1.00 0.00 H HETATM 119 H44 UNL 1 0.372 1.245 -1.840 1.00 0.00 H HETATM 120 H45 UNL 1 0.594 1.907 0.139 1.00 0.00 H HETATM 121 H46 UNL 1 -2.484 1.617 -0.902 1.00 0.00 H HETATM 122 H47 UNL 1 -1.553 3.532 -0.916 1.00 0.00 H HETATM 123 H48 UNL 1 -3.257 1.547 -3.101 1.00 0.00 H HETATM 124 H49 UNL 1 -2.058 2.247 -4.703 1.00 0.00 H HETATM 125 H50 UNL 1 -5.468 1.514 -1.383 1.00 0.00 H HETATM 126 H51 UNL 1 -7.210 2.836 -0.389 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 75 CONECT 3 4 4 76 CONECT 4 5 77 CONECT 5 6 6 74 CONECT 6 7 8 CONECT 7 78 CONECT 8 9 CONECT 9 10 79 80 CONECT 10 11 72 81 CONECT 11 12 CONECT 12 13 68 82 CONECT 13 14 CONECT 14 15 66 83 CONECT 15 16 48 84 CONECT 16 17 CONECT 17 18 18 39 CONECT 18 19 85 CONECT 19 20 20 37 CONECT 20 21 33 CONECT 21 22 CONECT 22 23 31 86 CONECT 23 24 CONECT 24 25 27 87 CONECT 25 26 88 89 CONECT 26 90 CONECT 27 28 29 91 CONECT 28 92 CONECT 29 30 31 93 CONECT 30 94 CONECT 31 32 95 CONECT 32 96 CONECT 33 34 34 97 CONECT 34 35 36 CONECT 35 98 CONECT 36 37 37 99 CONECT 37 38 CONECT 38 39 39 CONECT 39 40 CONECT 40 41 41 47 CONECT 41 42 100 CONECT 42 43 43 101 CONECT 43 44 45 CONECT 44 102 CONECT 45 46 47 47 CONECT 46 103 CONECT 47 104 CONECT 48 49 CONECT 49 50 64 105 CONECT 50 51 106 107 CONECT 51 52 CONECT 52 53 53 54 CONECT 54 55 55 108 CONECT 55 56 109 CONECT 56 57 57 63 CONECT 57 58 110 CONECT 58 59 59 111 CONECT 59 60 61 CONECT 60 112 CONECT 61 62 63 63 CONECT 62 113 CONECT 63 114 CONECT 64 65 66 115 CONECT 65 116 CONECT 66 67 117 CONECT 67 118 CONECT 68 69 70 119 CONECT 69 120 CONECT 70 71 72 121 CONECT 71 122 CONECT 72 73 123 CONECT 73 124 CONECT 74 75 75 125 CONECT 75 126 END