COMPND HMDB0115955 HETATM 1 C1 UNL 1 5.678 7.253 0.073 1.00 0.00 C HETATM 2 C2 UNL 1 4.209 7.651 0.170 1.00 0.00 C HETATM 3 C3 UNL 1 3.376 6.494 -0.178 1.00 0.00 C HETATM 4 C4 UNL 1 2.524 6.333 -1.128 1.00 0.00 C HETATM 5 C5 UNL 1 2.107 7.238 -2.172 1.00 0.00 C HETATM 6 C6 UNL 1 2.739 8.529 -2.264 1.00 0.00 C HETATM 7 C7 UNL 1 2.131 9.676 -2.128 1.00 0.00 C HETATM 8 C8 UNL 1 0.685 9.876 -1.857 1.00 0.00 C HETATM 9 C9 UNL 1 0.561 10.568 -0.547 1.00 0.00 C HETATM 10 C10 UNL 1 -0.082 10.131 0.494 1.00 0.00 C HETATM 11 C11 UNL 1 -0.794 8.811 0.432 1.00 0.00 C HETATM 12 C12 UNL 1 -2.240 9.016 0.719 1.00 0.00 C HETATM 13 C13 UNL 1 -2.914 8.421 1.681 1.00 0.00 C HETATM 14 C14 UNL 1 -2.245 7.453 2.572 1.00 0.00 C HETATM 15 C15 UNL 1 -2.169 7.857 3.985 1.00 0.00 C HETATM 16 C16 UNL 1 -2.696 7.169 4.944 1.00 0.00 C HETATM 17 C17 UNL 1 -3.442 5.924 4.836 1.00 0.00 C HETATM 18 C18 UNL 1 -2.706 4.769 5.550 1.00 0.00 C HETATM 19 C19 UNL 1 -3.552 3.545 5.501 1.00 0.00 C HETATM 20 C20 UNL 1 -2.835 2.306 6.088 1.00 0.00 C HETATM 21 C21 UNL 1 -1.685 1.995 5.214 1.00 0.00 C HETATM 22 C22 UNL 1 -0.840 0.832 5.602 1.00 0.00 C HETATM 23 O1 UNL 1 -0.709 0.412 6.786 1.00 0.00 O HETATM 24 O2 UNL 1 -0.162 0.162 4.665 1.00 0.00 O HETATM 25 C23 UNL 1 0.691 -0.863 4.509 1.00 0.00 C HETATM 26 C24 UNL 1 2.012 -0.465 3.850 1.00 0.00 C HETATM 27 O3 UNL 1 1.762 0.204 2.648 1.00 0.00 O HETATM 28 C25 UNL 1 2.762 0.707 1.862 1.00 0.00 C HETATM 29 O4 UNL 1 3.977 0.592 2.123 1.00 0.00 O HETATM 30 C26 UNL 1 2.388 1.452 0.615 1.00 0.00 C HETATM 31 C27 UNL 1 1.017 0.964 0.122 1.00 0.00 C HETATM 32 C28 UNL 1 0.629 1.852 -1.035 1.00 0.00 C HETATM 33 C29 UNL 1 -0.691 1.445 -1.652 1.00 0.00 C HETATM 34 C30 UNL 1 -0.597 0.108 -2.341 1.00 0.00 C HETATM 35 C31 UNL 1 -1.932 -0.355 -2.877 1.00 0.00 C HETATM 36 C32 UNL 1 -1.756 -1.640 -3.692 1.00 0.00 C HETATM 37 C33 UNL 1 -1.094 -2.691 -2.946 1.00 0.00 C HETATM 38 C34 UNL 1 0.059 -3.204 -3.341 1.00 0.00 C HETATM 39 C35 UNL 1 0.720 -2.730 -4.554 1.00 0.00 C HETATM 40 C36 UNL 1 0.855 -3.891 -5.531 1.00 0.00 C HETATM 41 C37 UNL 1 1.692 -5.017 -5.029 1.00 0.00 C HETATM 42 C38 UNL 1 1.735 -6.090 -6.100 1.00 0.00 C HETATM 43 C39 UNL 1 2.608 -7.251 -5.673 1.00 0.00 C HETATM 44 C40 UNL 1 2.585 -8.270 -6.805 1.00 0.00 C HETATM 45 C41 UNL 1 0.101 -2.135 3.946 1.00 0.00 C HETATM 46 O5 UNL 1 -0.473 -2.051 2.716 1.00 0.00 O HETATM 47 P1 UNL 1 -1.088 -3.612 2.376 1.00 0.00 P HETATM 48 O6 UNL 1 -1.028 -4.471 3.621 1.00 0.00 O HETATM 49 O7 UNL 1 -0.091 -4.304 1.222 1.00 0.00 O HETATM 50 O8 UNL 1 -2.656 -3.543 1.765 1.00 0.00 O HETATM 51 P2 UNL 1 -3.124 -5.137 1.432 1.00 0.00 P HETATM 52 O9 UNL 1 -4.481 -5.108 0.759 1.00 0.00 O HETATM 53 O10 UNL 1 -3.281 -6.064 2.817 1.00 0.00 O HETATM 54 O11 UNL 1 -1.959 -5.893 0.430 1.00 0.00 O HETATM 55 C42 UNL 1 -2.661 -6.468 -0.618 1.00 0.00 C HETATM 56 C43 UNL 1 -1.834 -7.173 -1.618 1.00 0.00 C HETATM 57 O12 UNL 1 -1.079 -8.226 -1.206 1.00 0.00 O HETATM 58 C44 UNL 1 -1.745 -9.431 -1.573 1.00 0.00 C HETATM 59 N1 UNL 1 -2.529 -9.795 -0.480 1.00 0.00 N HETATM 60 C45 UNL 1 -1.959 -9.532 0.744 1.00 0.00 C HETATM 61 C46 UNL 1 -2.581 -9.824 1.933 1.00 0.00 C HETATM 62 C47 UNL 1 -3.831 -10.405 1.880 1.00 0.00 C HETATM 63 N2 UNL 1 -4.542 -10.735 3.079 1.00 0.00 N HETATM 64 N3 UNL 1 -4.352 -10.645 0.656 1.00 0.00 N HETATM 65 C48 UNL 1 -3.735 -10.357 -0.495 1.00 0.00 C HETATM 66 O13 UNL 1 -4.246 -10.594 -1.618 1.00 0.00 O HETATM 67 C49 UNL 1 -2.201 -9.078 -2.885 1.00 0.00 C HETATM 68 O14 UNL 1 -2.884 -9.904 -3.697 1.00 0.00 O HETATM 69 C50 UNL 1 -2.772 -7.680 -2.726 1.00 0.00 C HETATM 70 O15 UNL 1 -4.083 -7.644 -2.334 1.00 0.00 O HETATM 71 H1 UNL 1 5.809 6.291 0.602 1.00 0.00 H HETATM 72 H2 UNL 1 5.948 7.195 -1.003 1.00 0.00 H HETATM 73 H3 UNL 1 6.238 8.038 0.599 1.00 0.00 H HETATM 74 H4 UNL 1 4.087 7.814 1.315 1.00 0.00 H HETATM 75 H5 UNL 1 4.024 8.582 -0.305 1.00 0.00 H HETATM 76 H6 UNL 1 3.506 5.595 0.499 1.00 0.00 H HETATM 77 H7 UNL 1 2.006 5.311 -1.162 1.00 0.00 H HETATM 78 H8 UNL 1 0.978 7.323 -2.174 1.00 0.00 H HETATM 79 H9 UNL 1 2.290 6.665 -3.169 1.00 0.00 H HETATM 80 H10 UNL 1 3.839 8.554 -2.513 1.00 0.00 H HETATM 81 H11 UNL 1 2.752 10.580 -2.229 1.00 0.00 H HETATM 82 H12 UNL 1 0.331 10.625 -2.654 1.00 0.00 H HETATM 83 H13 UNL 1 0.102 9.007 -2.030 1.00 0.00 H HETATM 84 H14 UNL 1 1.080 11.541 -0.503 1.00 0.00 H HETATM 85 H15 UNL 1 -0.116 10.697 1.407 1.00 0.00 H HETATM 86 H16 UNL 1 -0.377 8.171 1.262 1.00 0.00 H HETATM 87 H17 UNL 1 -0.577 8.251 -0.479 1.00 0.00 H HETATM 88 H18 UNL 1 -2.827 9.718 0.100 1.00 0.00 H HETATM 89 H19 UNL 1 -3.986 8.639 1.832 1.00 0.00 H HETATM 90 H20 UNL 1 -1.316 7.023 2.196 1.00 0.00 H HETATM 91 H21 UNL 1 -2.946 6.527 2.551 1.00 0.00 H HETATM 92 H22 UNL 1 -1.616 8.818 4.202 1.00 0.00 H HETATM 93 H23 UNL 1 -2.558 7.595 5.968 1.00 0.00 H HETATM 94 H24 UNL 1 -4.412 6.108 5.429 1.00 0.00 H HETATM 95 H25 UNL 1 -3.784 5.600 3.871 1.00 0.00 H HETATM 96 H26 UNL 1 -1.704 4.701 5.137 1.00 0.00 H HETATM 97 H27 UNL 1 -2.601 5.137 6.610 1.00 0.00 H HETATM 98 H28 UNL 1 -3.899 3.318 4.469 1.00 0.00 H HETATM 99 H29 UNL 1 -4.461 3.721 6.118 1.00 0.00 H HETATM 100 H30 UNL 1 -3.573 1.501 6.192 1.00 0.00 H HETATM 101 H31 UNL 1 -2.508 2.643 7.101 1.00 0.00 H HETATM 102 H32 UNL 1 -0.968 2.863 5.205 1.00 0.00 H HETATM 103 H33 UNL 1 -2.058 1.876 4.159 1.00 0.00 H HETATM 104 H34 UNL 1 1.005 -1.213 5.548 1.00 0.00 H HETATM 105 H35 UNL 1 2.540 0.180 4.558 1.00 0.00 H HETATM 106 H36 UNL 1 2.592 -1.381 3.701 1.00 0.00 H HETATM 107 H37 UNL 1 3.092 1.271 -0.218 1.00 0.00 H HETATM 108 H38 UNL 1 2.302 2.521 0.780 1.00 0.00 H HETATM 109 H39 UNL 1 0.320 1.181 0.979 1.00 0.00 H HETATM 110 H40 UNL 1 1.063 -0.101 -0.106 1.00 0.00 H HETATM 111 H41 UNL 1 1.385 1.803 -1.861 1.00 0.00 H HETATM 112 H42 UNL 1 0.597 2.899 -0.684 1.00 0.00 H HETATM 113 H43 UNL 1 -0.974 2.221 -2.398 1.00 0.00 H HETATM 114 H44 UNL 1 -1.487 1.454 -0.873 1.00 0.00 H HETATM 115 H45 UNL 1 -0.187 -0.624 -1.604 1.00 0.00 H HETATM 116 H46 UNL 1 0.136 0.142 -3.166 1.00 0.00 H HETATM 117 H47 UNL 1 -2.612 -0.527 -2.017 1.00 0.00 H HETATM 118 H48 UNL 1 -2.376 0.451 -3.484 1.00 0.00 H HETATM 119 H49 UNL 1 -1.495 -1.456 -4.722 1.00 0.00 H HETATM 120 H50 UNL 1 -2.860 -2.000 -3.774 1.00 0.00 H HETATM 121 H51 UNL 1 -1.559 -3.066 -2.038 1.00 0.00 H HETATM 122 H52 UNL 1 0.559 -4.006 -2.762 1.00 0.00 H HETATM 123 H53 UNL 1 1.814 -2.459 -4.301 1.00 0.00 H HETATM 124 H54 UNL 1 0.287 -1.908 -5.098 1.00 0.00 H HETATM 125 H55 UNL 1 1.352 -3.477 -6.445 1.00 0.00 H HETATM 126 H56 UNL 1 -0.166 -4.306 -5.749 1.00 0.00 H HETATM 127 H57 UNL 1 2.756 -4.644 -4.957 1.00 0.00 H HETATM 128 H58 UNL 1 1.424 -5.377 -4.036 1.00 0.00 H HETATM 129 H59 UNL 1 2.152 -5.632 -7.017 1.00 0.00 H HETATM 130 H60 UNL 1 0.704 -6.490 -6.241 1.00 0.00 H HETATM 131 H61 UNL 1 3.667 -6.884 -5.559 1.00 0.00 H HETATM 132 H62 UNL 1 2.229 -7.716 -4.752 1.00 0.00 H HETATM 133 H63 UNL 1 1.614 -8.795 -6.880 1.00 0.00 H HETATM 134 H64 UNL 1 2.736 -7.730 -7.772 1.00 0.00 H HETATM 135 H65 UNL 1 3.354 -9.045 -6.651 1.00 0.00 H HETATM 136 H66 UNL 1 -0.621 -2.510 4.725 1.00 0.00 H HETATM 137 H67 UNL 1 0.922 -2.891 3.923 1.00 0.00 H HETATM 138 H68 UNL 1 0.627 -4.789 1.702 1.00 0.00 H HETATM 139 H69 UNL 1 -2.394 -6.451 3.033 1.00 0.00 H HETATM 140 H70 UNL 1 -3.458 -7.080 -0.158 1.00 0.00 H HETATM 141 H71 UNL 1 -3.183 -5.622 -1.136 1.00 0.00 H HETATM 142 H72 UNL 1 -1.117 -6.407 -2.046 1.00 0.00 H HETATM 143 H73 UNL 1 -0.895 -10.175 -1.655 1.00 0.00 H HETATM 144 H74 UNL 1 -0.972 -9.073 0.830 1.00 0.00 H HETATM 145 H75 UNL 1 -2.126 -9.613 2.900 1.00 0.00 H HETATM 146 H76 UNL 1 -4.167 -10.351 3.995 1.00 0.00 H HETATM 147 H77 UNL 1 -5.385 -11.322 3.046 1.00 0.00 H HETATM 148 H78 UNL 1 -1.240 -8.859 -3.478 1.00 0.00 H HETATM 149 H79 UNL 1 -2.768 -9.663 -4.664 1.00 0.00 H HETATM 150 H80 UNL 1 -2.571 -7.068 -3.628 1.00 0.00 H HETATM 151 H81 UNL 1 -4.515 -6.893 -2.827 1.00 0.00 H CONECT 1 2 71 72 73 CONECT 2 3 74 75 CONECT 3 4 4 76 CONECT 4 5 77 CONECT 5 6 78 79 CONECT 6 7 7 80 CONECT 7 8 81 CONECT 8 9 82 83 CONECT 9 10 10 84 CONECT 10 11 85 CONECT 11 12 86 87 CONECT 12 13 13 88 CONECT 13 14 89 CONECT 14 15 90 91 CONECT 15 16 16 92 CONECT 16 17 93 CONECT 17 18 94 95 CONECT 18 19 96 97 CONECT 19 20 98 99 CONECT 20 21 100 101 CONECT 21 22 102 103 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 45 104 CONECT 26 27 105 106 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 107 108 CONECT 31 32 109 110 CONECT 32 33 111 112 CONECT 33 34 113 114 CONECT 34 35 115 116 CONECT 35 36 117 118 CONECT 36 37 119 120 CONECT 37 38 38 121 CONECT 38 39 122 CONECT 39 40 123 124 CONECT 40 41 125 126 CONECT 41 42 127 128 CONECT 42 43 129 130 CONECT 43 44 131 132 CONECT 44 133 134 135 CONECT 45 46 136 137 CONECT 46 47 CONECT 47 48 48 49 50 CONECT 49 138 CONECT 50 51 CONECT 51 52 52 53 54 CONECT 53 139 CONECT 54 55 CONECT 55 56 140 141 CONECT 56 57 69 142 CONECT 57 58 CONECT 58 59 67 143 CONECT 59 60 65 CONECT 60 61 61 144 CONECT 61 62 145 CONECT 62 63 64 64 CONECT 63 146 147 CONECT 64 65 CONECT 65 66 66 CONECT 67 68 69 148 CONECT 68 149 CONECT 69 70 150 CONECT 70 151 END