COMPND HMDB0039389 HETATM 1 C1 UNL 1 5.105 4.810 2.683 1.00 0.00 C HETATM 2 C2 UNL 1 5.266 3.613 1.726 1.00 0.00 C HETATM 3 C3 UNL 1 6.259 3.982 0.692 1.00 0.00 C HETATM 4 C4 UNL 1 7.131 2.886 0.175 1.00 0.00 C HETATM 5 O1 UNL 1 8.283 2.762 0.986 1.00 0.00 O HETATM 6 C5 UNL 1 9.319 2.316 0.141 1.00 0.00 C HETATM 7 C6 UNL 1 8.834 1.066 -0.526 1.00 0.00 C HETATM 8 C7 UNL 1 7.593 0.504 0.184 1.00 0.00 C HETATM 9 C8 UNL 1 6.511 1.573 -0.052 1.00 0.00 C HETATM 10 O2 UNL 1 5.393 1.258 0.669 1.00 0.00 O HETATM 11 C9 UNL 1 4.268 1.324 -0.154 1.00 0.00 C HETATM 12 C10 UNL 1 3.192 0.360 0.221 1.00 0.00 C HETATM 13 C11 UNL 1 2.009 0.558 -0.703 1.00 0.00 C HETATM 14 O3 UNL 1 1.808 -0.469 -1.584 1.00 0.00 O HETATM 15 C12 UNL 1 0.532 -1.075 -1.496 1.00 0.00 C HETATM 16 C13 UNL 1 0.188 -1.448 -0.099 1.00 0.00 C HETATM 17 C14 UNL 1 -0.112 -2.829 0.216 1.00 0.00 C HETATM 18 C15 UNL 1 -1.170 -3.436 -0.271 1.00 0.00 C HETATM 19 C16 UNL 1 -2.085 -2.697 -1.168 1.00 0.00 C HETATM 20 C17 UNL 1 -2.863 -1.585 -0.568 1.00 0.00 C HETATM 21 O4 UNL 1 -4.212 -1.834 -0.803 1.00 0.00 O HETATM 22 C18 UNL 1 -5.127 -1.054 -0.187 1.00 0.00 C HETATM 23 C19 UNL 1 -6.095 -1.781 0.659 1.00 0.00 C HETATM 24 C20 UNL 1 -7.288 -2.248 0.434 1.00 0.00 C HETATM 25 C21 UNL 1 -8.168 -2.253 -0.736 1.00 0.00 C HETATM 26 O5 UNL 1 -9.485 -2.218 -0.292 1.00 0.00 O HETATM 27 C22 UNL 1 -10.341 -1.537 -1.112 1.00 0.00 C HETATM 28 C23 UNL 1 -10.043 -0.064 -1.220 1.00 0.00 C HETATM 29 C24 UNL 1 -8.516 0.112 -1.094 1.00 0.00 C HETATM 30 C25 UNL 1 -7.923 -1.134 -1.693 1.00 0.00 C HETATM 31 O6 UNL 1 -6.602 -1.093 -1.993 1.00 0.00 O HETATM 32 C26 UNL 1 -5.815 -0.225 -1.256 1.00 0.00 C HETATM 33 C27 UNL 1 -4.783 0.249 -2.227 1.00 0.00 C HETATM 34 C28 UNL 1 -3.469 0.262 -2.130 1.00 0.00 C HETATM 35 C29 UNL 1 -2.577 -0.194 -1.012 1.00 0.00 C HETATM 36 O7 UNL 1 -1.308 0.233 -1.118 1.00 0.00 O HETATM 37 C30 UNL 1 -0.487 -0.093 -2.115 1.00 0.00 C HETATM 38 C31 UNL 1 0.274 1.081 -2.753 1.00 0.00 C HETATM 39 C32 UNL 1 0.618 2.172 -1.806 1.00 0.00 C HETATM 40 O8 UNL 1 0.519 3.442 -2.404 1.00 0.00 O HETATM 41 C33 UNL 1 2.088 1.913 -1.426 1.00 0.00 C HETATM 42 C34 UNL 1 2.852 1.873 -2.699 1.00 0.00 C HETATM 43 O9 UNL 1 2.462 2.888 -0.550 1.00 0.00 O HETATM 44 C35 UNL 1 3.811 2.759 -0.154 1.00 0.00 C HETATM 45 C36 UNL 1 3.896 3.299 1.234 1.00 0.00 C HETATM 46 O10 UNL 1 -10.603 0.719 -0.269 1.00 0.00 O HETATM 47 C37 UNL 1 -11.954 0.555 -0.020 1.00 0.00 C HETATM 48 C38 UNL 1 -12.104 0.349 1.445 1.00 0.00 C HETATM 49 C39 UNL 1 -13.122 -0.594 1.869 1.00 0.00 C HETATM 50 O11 UNL 1 -12.929 -1.113 2.969 1.00 0.00 O HETATM 51 C40 UNL 1 -14.378 -1.075 1.236 1.00 0.00 C HETATM 52 C41 UNL 1 -14.644 -0.149 0.070 1.00 0.00 C HETATM 53 C42 UNL 1 -16.043 -0.221 -0.416 1.00 0.00 C HETATM 54 C43 UNL 1 -16.994 0.365 0.255 1.00 0.00 C HETATM 55 C44 UNL 1 -16.835 1.108 1.468 1.00 0.00 C HETATM 56 O12 UNL 1 -15.611 1.474 1.917 1.00 0.00 O HETATM 57 C45 UNL 1 -17.687 0.462 2.579 1.00 0.00 C HETATM 58 O13 UNL 1 -18.929 0.107 2.060 1.00 0.00 O HETATM 59 O14 UNL 1 -13.850 -0.658 -0.964 1.00 0.00 O HETATM 60 C46 UNL 1 -12.523 -0.494 -0.893 1.00 0.00 C HETATM 61 C47 UNL 1 -11.758 -1.795 -0.605 1.00 0.00 C HETATM 62 O15 UNL 1 -12.373 -2.830 -1.315 1.00 0.00 O HETATM 63 O16 UNL 1 9.787 0.126 -0.787 1.00 0.00 O HETATM 64 C48 UNL 1 10.053 -0.791 0.189 1.00 0.00 C HETATM 65 C49 UNL 1 10.666 -2.011 -0.514 1.00 0.00 C HETATM 66 C50 UNL 1 9.717 -2.608 -1.501 1.00 0.00 C HETATM 67 C51 UNL 1 11.195 -2.987 0.488 1.00 0.00 C HETATM 68 C52 UNL 1 11.885 -4.115 -0.220 1.00 0.00 C HETATM 69 C53 UNL 1 12.181 -2.278 1.383 1.00 0.00 C HETATM 70 C54 UNL 1 13.537 -2.114 0.755 1.00 0.00 C HETATM 71 C55 UNL 1 14.428 -1.958 1.991 1.00 0.00 C HETATM 72 O17 UNL 1 14.634 -0.601 2.207 1.00 0.00 O HETATM 73 C56 UNL 1 13.596 -2.591 3.062 1.00 0.00 C HETATM 74 O18 UNL 1 12.482 -3.160 2.446 1.00 0.00 O HETATM 75 O19 UNL 1 11.679 -1.133 1.951 1.00 0.00 O HETATM 76 C57 UNL 1 11.156 -0.227 1.064 1.00 0.00 C HETATM 77 C58 UNL 1 10.721 1.012 1.772 1.00 0.00 C HETATM 78 O20 UNL 1 11.730 1.321 2.716 1.00 0.00 O HETATM 79 C59 UNL 1 10.612 2.187 0.860 1.00 0.00 C HETATM 80 C60 UNL 1 11.787 2.239 -0.092 1.00 0.00 C HETATM 81 H1 UNL 1 4.470 5.585 2.219 1.00 0.00 H HETATM 82 H2 UNL 1 6.132 5.208 2.834 1.00 0.00 H HETATM 83 H3 UNL 1 4.743 4.422 3.635 1.00 0.00 H HETATM 84 H4 UNL 1 5.716 2.818 2.369 1.00 0.00 H HETATM 85 H5 UNL 1 5.809 4.573 -0.160 1.00 0.00 H HETATM 86 H6 UNL 1 6.973 4.731 1.157 1.00 0.00 H HETATM 87 H7 UNL 1 7.536 3.266 -0.812 1.00 0.00 H HETATM 88 H8 UNL 1 9.448 3.164 -0.597 1.00 0.00 H HETATM 89 H9 UNL 1 8.427 1.389 -1.533 1.00 0.00 H HETATM 90 H10 UNL 1 7.721 0.439 1.262 1.00 0.00 H HETATM 91 H11 UNL 1 7.313 -0.421 -0.320 1.00 0.00 H HETATM 92 H12 UNL 1 6.268 1.444 -1.149 1.00 0.00 H HETATM 93 H13 UNL 1 4.652 0.988 -1.162 1.00 0.00 H HETATM 94 H14 UNL 1 3.589 -0.667 0.056 1.00 0.00 H HETATM 95 H15 UNL 1 2.952 0.458 1.281 1.00 0.00 H HETATM 96 H16 UNL 1 1.128 0.706 -0.012 1.00 0.00 H HETATM 97 H17 UNL 1 0.650 -1.984 -2.150 1.00 0.00 H HETATM 98 H18 UNL 1 -0.560 -0.716 0.342 1.00 0.00 H HETATM 99 H19 UNL 1 1.114 -1.197 0.523 1.00 0.00 H HETATM 100 H20 UNL 1 0.526 -3.454 0.881 1.00 0.00 H HETATM 101 H21 UNL 1 -1.348 -4.505 0.011 1.00 0.00 H HETATM 102 H22 UNL 1 -2.858 -3.505 -1.446 1.00 0.00 H HETATM 103 H23 UNL 1 -1.658 -2.522 -2.172 1.00 0.00 H HETATM 104 H24 UNL 1 -2.755 -1.699 0.555 1.00 0.00 H HETATM 105 H25 UNL 1 -4.626 -0.325 0.481 1.00 0.00 H HETATM 106 H26 UNL 1 -5.714 -1.957 1.684 1.00 0.00 H HETATM 107 H27 UNL 1 -7.726 -2.748 1.319 1.00 0.00 H HETATM 108 H28 UNL 1 -8.002 -3.210 -1.313 1.00 0.00 H HETATM 109 H29 UNL 1 -10.350 -1.938 -2.169 1.00 0.00 H HETATM 110 H30 UNL 1 -10.249 0.304 -2.267 1.00 0.00 H HETATM 111 H31 UNL 1 -8.199 1.034 -1.621 1.00 0.00 H HETATM 112 H32 UNL 1 -8.266 0.112 -0.013 1.00 0.00 H HETATM 113 H33 UNL 1 -8.452 -1.394 -2.660 1.00 0.00 H HETATM 114 H34 UNL 1 -6.311 0.640 -0.834 1.00 0.00 H HETATM 115 H35 UNL 1 -5.235 0.635 -3.142 1.00 0.00 H HETATM 116 H36 UNL 1 -2.997 0.674 -3.015 1.00 0.00 H HETATM 117 H37 UNL 1 -2.966 0.452 -0.139 1.00 0.00 H HETATM 118 H38 UNL 1 -0.949 -0.533 -3.047 1.00 0.00 H HETATM 119 H39 UNL 1 1.154 0.589 -3.241 1.00 0.00 H HETATM 120 H40 UNL 1 -0.295 1.534 -3.590 1.00 0.00 H HETATM 121 H41 UNL 1 0.045 2.165 -0.864 1.00 0.00 H HETATM 122 H42 UNL 1 -0.195 3.381 -3.103 1.00 0.00 H HETATM 123 H43 UNL 1 3.157 0.853 -3.020 1.00 0.00 H HETATM 124 H44 UNL 1 3.732 2.584 -2.684 1.00 0.00 H HETATM 125 H45 UNL 1 2.255 2.267 -3.578 1.00 0.00 H HETATM 126 H46 UNL 1 4.397 3.300 -0.895 1.00 0.00 H HETATM 127 H47 UNL 1 3.212 4.192 1.282 1.00 0.00 H HETATM 128 H48 UNL 1 3.436 2.552 1.926 1.00 0.00 H HETATM 129 H49 UNL 1 -12.416 1.539 -0.337 1.00 0.00 H HETATM 130 H50 UNL 1 -11.129 0.066 1.939 1.00 0.00 H HETATM 131 H51 UNL 1 -12.350 1.349 1.910 1.00 0.00 H HETATM 132 H52 UNL 1 -15.211 -1.226 1.914 1.00 0.00 H HETATM 133 H53 UNL 1 -14.125 -2.110 0.851 1.00 0.00 H HETATM 134 H54 UNL 1 -14.259 0.878 0.211 1.00 0.00 H HETATM 135 H55 UNL 1 -16.281 -0.781 -1.358 1.00 0.00 H HETATM 136 H56 UNL 1 -18.012 0.269 -0.167 1.00 0.00 H HETATM 137 H57 UNL 1 -17.384 2.102 1.307 1.00 0.00 H HETATM 138 H58 UNL 1 -15.489 1.157 2.847 1.00 0.00 H HETATM 139 H59 UNL 1 -17.878 1.189 3.390 1.00 0.00 H HETATM 140 H60 UNL 1 -17.178 -0.423 3.006 1.00 0.00 H HETATM 141 H61 UNL 1 -18.880 -0.677 1.486 1.00 0.00 H HETATM 142 H62 UNL 1 -12.190 -0.232 -1.948 1.00 0.00 H HETATM 143 H63 UNL 1 -11.759 -2.065 0.447 1.00 0.00 H HETATM 144 H64 UNL 1 -12.523 -2.560 -2.248 1.00 0.00 H HETATM 145 H65 UNL 1 9.196 -1.158 0.755 1.00 0.00 H HETATM 146 H66 UNL 1 11.547 -1.619 -1.086 1.00 0.00 H HETATM 147 H67 UNL 1 9.505 -1.830 -2.275 1.00 0.00 H HETATM 148 H68 UNL 1 8.789 -2.941 -1.009 1.00 0.00 H HETATM 149 H69 UNL 1 10.244 -3.421 -2.027 1.00 0.00 H HETATM 150 H70 UNL 1 10.389 -3.390 1.124 1.00 0.00 H HETATM 151 H71 UNL 1 12.500 -3.780 -1.076 1.00 0.00 H HETATM 152 H72 UNL 1 11.130 -4.866 -0.589 1.00 0.00 H HETATM 153 H73 UNL 1 12.524 -4.646 0.509 1.00 0.00 H HETATM 154 H74 UNL 1 13.621 -1.275 0.066 1.00 0.00 H HETATM 155 H75 UNL 1 13.828 -3.073 0.300 1.00 0.00 H HETATM 156 H76 UNL 1 15.406 -2.431 1.836 1.00 0.00 H HETATM 157 H77 UNL 1 14.604 -0.101 1.339 1.00 0.00 H HETATM 158 H78 UNL 1 14.209 -3.374 3.581 1.00 0.00 H HETATM 159 H79 UNL 1 13.307 -1.830 3.815 1.00 0.00 H HETATM 160 H80 UNL 1 11.979 0.067 0.360 1.00 0.00 H HETATM 161 H81 UNL 1 9.800 0.889 2.369 1.00 0.00 H HETATM 162 H82 UNL 1 11.430 2.056 3.316 1.00 0.00 H HETATM 163 H83 UNL 1 10.716 3.108 1.508 1.00 0.00 H HETATM 164 H84 UNL 1 11.896 3.284 -0.453 1.00 0.00 H HETATM 165 H85 UNL 1 11.643 1.615 -0.992 1.00 0.00 H HETATM 166 H86 UNL 1 12.707 2.002 0.473 1.00 0.00 H CONECT 1 2 81 82 83 CONECT 2 3 45 84 CONECT 3 4 85 86 CONECT 4 5 9 87 CONECT 5 6 CONECT 6 7 79 88 CONECT 7 8 63 89 CONECT 8 9 90 91 CONECT 9 10 92 CONECT 10 11 CONECT 11 12 44 93 CONECT 12 13 94 95 CONECT 13 14 41 96 CONECT 14 15 CONECT 15 16 37 97 CONECT 16 17 98 99 CONECT 17 18 18 100 CONECT 18 19 101 CONECT 19 20 102 103 CONECT 20 21 35 104 CONECT 21 22 CONECT 22 23 32 105 CONECT 23 24 24 106 CONECT 24 25 107 CONECT 25 26 30 108 CONECT 26 27 CONECT 27 28 61 109 CONECT 28 29 46 110 CONECT 29 30 111 112 CONECT 30 31 113 CONECT 31 32 CONECT 32 33 114 CONECT 33 34 34 115 CONECT 34 35 116 CONECT 35 36 117 CONECT 36 37 CONECT 37 38 118 CONECT 38 39 119 120 CONECT 39 40 41 121 CONECT 40 122 CONECT 41 42 43 CONECT 42 123 124 125 CONECT 43 44 CONECT 44 45 126 CONECT 45 127 128 CONECT 46 47 CONECT 47 48 60 129 CONECT 48 49 130 131 CONECT 49 50 50 51 CONECT 51 52 132 133 CONECT 52 53 59 134 CONECT 53 54 54 135 CONECT 54 55 136 CONECT 55 56 57 137 CONECT 56 138 CONECT 57 58 139 140 CONECT 58 141 CONECT 59 60 CONECT 60 61 142 CONECT 61 62 143 CONECT 62 144 CONECT 63 64 CONECT 64 65 76 145 CONECT 65 66 67 146 CONECT 66 147 148 149 CONECT 67 68 69 150 CONECT 68 151 152 153 CONECT 69 70 74 75 CONECT 70 71 154 155 CONECT 71 72 73 156 CONECT 72 157 CONECT 73 74 158 159 CONECT 75 76 CONECT 76 77 160 CONECT 77 78 79 161 CONECT 78 162 CONECT 79 80 163 CONECT 80 164 165 166 END