COMPND HMDB0041916 HETATM 1 C1 UNL 1 10.115 4.626 -0.867 1.00 0.00 C HETATM 2 C2 UNL 1 10.411 4.326 -2.304 1.00 0.00 C HETATM 3 N1 UNL 1 10.667 2.933 -2.494 1.00 0.00 N HETATM 4 C3 UNL 1 10.144 1.955 -1.852 1.00 0.00 C HETATM 5 O1 UNL 1 9.231 2.279 -0.863 1.00 0.00 O HETATM 6 C4 UNL 1 10.482 0.535 -2.140 1.00 0.00 C HETATM 7 C5 UNL 1 11.593 0.506 -3.173 1.00 0.00 C HETATM 8 C6 UNL 1 10.759 0.727 -4.437 1.00 0.00 C HETATM 9 C7 UNL 1 9.545 -0.143 -4.193 1.00 0.00 C HETATM 10 N2 UNL 1 9.387 -0.178 -2.733 1.00 0.00 N HETATM 11 C8 UNL 1 8.300 -0.795 -2.072 1.00 0.00 C HETATM 12 O2 UNL 1 7.378 -1.329 -2.675 1.00 0.00 O HETATM 13 C9 UNL 1 8.269 -0.796 -0.545 1.00 0.00 C HETATM 14 C10 UNL 1 8.117 -2.191 -0.083 1.00 0.00 C HETATM 15 C11 UNL 1 8.068 -2.438 1.358 1.00 0.00 C HETATM 16 C12 UNL 1 9.253 -2.198 2.214 1.00 0.00 C HETATM 17 N3 UNL 1 9.768 -0.887 2.311 1.00 0.00 N HETATM 18 C13 UNL 1 10.965 -0.712 3.126 1.00 0.00 C HETATM 19 N4 UNL 1 12.057 -1.175 2.684 1.00 0.00 N HETATM 20 N5 UNL 1 10.878 -0.052 4.358 1.00 0.00 N HETATM 21 N6 UNL 1 7.181 0.108 -0.258 1.00 0.00 N HETATM 22 C14 UNL 1 5.943 -0.075 -0.210 1.00 0.00 C HETATM 23 O3 UNL 1 5.518 -1.395 -0.477 1.00 0.00 O HETATM 24 C15 UNL 1 4.972 0.968 0.088 1.00 0.00 C HETATM 25 C16 UNL 1 4.781 1.519 1.439 1.00 0.00 C HETATM 26 C17 UNL 1 5.867 2.235 2.136 1.00 0.00 C HETATM 27 C18 UNL 1 7.103 1.469 2.436 1.00 0.00 C HETATM 28 C19 UNL 1 6.159 3.601 1.535 1.00 0.00 C HETATM 29 N7 UNL 1 3.737 0.895 -0.577 1.00 0.00 N HETATM 30 C20 UNL 1 2.621 0.605 -0.824 1.00 0.00 C HETATM 31 O4 UNL 1 2.047 1.139 -2.033 1.00 0.00 O HETATM 32 C21 UNL 1 1.641 -0.284 -0.018 1.00 0.00 C HETATM 33 C22 UNL 1 2.492 -1.266 0.638 1.00 0.00 C HETATM 34 C23 UNL 1 2.008 -2.308 1.566 1.00 0.00 C HETATM 35 C24 UNL 1 3.278 -3.129 1.947 1.00 0.00 C HETATM 36 C25 UNL 1 1.502 -1.825 2.905 1.00 0.00 C HETATM 37 N8 UNL 1 0.769 0.584 0.566 1.00 0.00 N HETATM 38 C26 UNL 1 -0.385 0.887 0.835 1.00 0.00 C HETATM 39 O5 UNL 1 -0.591 2.070 1.551 1.00 0.00 O HETATM 40 C27 UNL 1 -1.668 0.139 0.495 1.00 0.00 C HETATM 41 C28 UNL 1 -1.366 -1.220 1.144 1.00 0.00 C HETATM 42 C29 UNL 1 -2.311 -2.284 1.088 1.00 0.00 C HETATM 43 C30 UNL 1 -3.257 -2.443 2.095 1.00 0.00 C HETATM 44 C31 UNL 1 -4.109 -3.523 2.112 1.00 0.00 C HETATM 45 C32 UNL 1 -4.030 -4.485 1.100 1.00 0.00 C HETATM 46 O6 UNL 1 -4.909 -5.575 1.152 1.00 0.00 O HETATM 47 C33 UNL 1 -3.113 -4.350 0.099 1.00 0.00 C HETATM 48 C34 UNL 1 -2.266 -3.269 0.088 1.00 0.00 C HETATM 49 N9 UNL 1 -2.014 0.151 -0.796 1.00 0.00 N HETATM 50 C35 UNL 1 -2.345 0.169 -1.933 1.00 0.00 C HETATM 51 O7 UNL 1 -1.377 -0.110 -2.942 1.00 0.00 O HETATM 52 C36 UNL 1 -3.713 0.458 -2.500 1.00 0.00 C HETATM 53 C37 UNL 1 -3.542 1.570 -3.576 1.00 0.00 C HETATM 54 O8 UNL 1 -2.475 1.176 -4.343 1.00 0.00 O HETATM 55 N10 UNL 1 -4.714 0.677 -1.638 1.00 0.00 N HETATM 56 C38 UNL 1 -5.589 0.941 -0.875 1.00 0.00 C HETATM 57 O9 UNL 1 -5.819 2.274 -0.483 1.00 0.00 O HETATM 58 C39 UNL 1 -6.546 -0.070 -0.242 1.00 0.00 C HETATM 59 C40 UNL 1 -6.048 -1.427 -0.397 1.00 0.00 C HETATM 60 C41 UNL 1 -6.877 -2.554 0.014 1.00 0.00 C HETATM 61 C42 UNL 1 -7.242 -3.059 1.234 1.00 0.00 C HETATM 62 N11 UNL 1 -8.085 -4.083 1.050 1.00 0.00 N HETATM 63 C43 UNL 1 -8.295 -4.284 -0.260 1.00 0.00 C HETATM 64 C44 UNL 1 -9.032 -5.225 -0.979 1.00 0.00 C HETATM 65 C45 UNL 1 -9.020 -5.216 -2.343 1.00 0.00 C HETATM 66 C46 UNL 1 -8.281 -4.278 -3.014 1.00 0.00 C HETATM 67 C47 UNL 1 -7.557 -3.351 -2.327 1.00 0.00 C HETATM 68 C48 UNL 1 -7.559 -3.347 -0.928 1.00 0.00 C HETATM 69 N12 UNL 1 -7.912 0.284 -0.378 1.00 0.00 N HETATM 70 C49 UNL 1 -8.470 1.192 0.304 1.00 0.00 C HETATM 71 O10 UNL 1 -7.701 1.888 1.256 1.00 0.00 O HETATM 72 C50 UNL 1 -9.883 1.613 0.201 1.00 0.00 C HETATM 73 C51 UNL 1 -10.700 0.427 -0.311 1.00 0.00 C HETATM 74 C52 UNL 1 -10.623 -0.673 0.679 1.00 0.00 C HETATM 75 C53 UNL 1 -9.996 -0.655 1.912 1.00 0.00 C HETATM 76 N13 UNL 1 -10.193 -1.859 2.494 1.00 0.00 N HETATM 77 C54 UNL 1 -10.924 -2.627 1.662 1.00 0.00 C HETATM 78 N14 UNL 1 -11.180 -1.914 0.572 1.00 0.00 N HETATM 79 N15 UNL 1 -10.110 2.748 -0.484 1.00 0.00 N HETATM 80 C55 UNL 1 -10.210 3.684 -1.187 1.00 0.00 C HETATM 81 O11 UNL 1 -9.491 3.812 -2.428 1.00 0.00 O HETATM 82 C56 UNL 1 -11.094 4.900 -0.908 1.00 0.00 C HETATM 83 C57 UNL 1 -10.167 6.069 -0.633 1.00 0.00 C HETATM 84 C58 UNL 1 -9.863 5.842 0.850 1.00 0.00 C HETATM 85 C59 UNL 1 -11.128 5.212 1.318 1.00 0.00 C HETATM 86 O12 UNL 1 -11.566 5.168 2.648 1.00 0.00 O HETATM 87 N16 UNL 1 -11.770 4.710 0.335 1.00 0.00 N HETATM 88 H1 UNL 1 10.392 5.694 -0.611 1.00 0.00 H HETATM 89 H2 UNL 1 9.022 4.556 -0.623 1.00 0.00 H HETATM 90 H3 UNL 1 10.672 3.979 -0.167 1.00 0.00 H HETATM 91 H4 UNL 1 11.330 4.900 -2.604 1.00 0.00 H HETATM 92 H5 UNL 1 9.537 4.577 -2.972 1.00 0.00 H HETATM 93 H6 UNL 1 9.446 1.978 0.084 1.00 0.00 H HETATM 94 H7 UNL 1 10.838 0.016 -1.203 1.00 0.00 H HETATM 95 H8 UNL 1 12.214 1.394 -3.000 1.00 0.00 H HETATM 96 H9 UNL 1 12.119 -0.447 -3.177 1.00 0.00 H HETATM 97 H10 UNL 1 10.443 1.786 -4.509 1.00 0.00 H HETATM 98 H11 UNL 1 11.309 0.497 -5.358 1.00 0.00 H HETATM 99 H12 UNL 1 9.781 -1.170 -4.572 1.00 0.00 H HETATM 100 H13 UNL 1 8.641 0.259 -4.685 1.00 0.00 H HETATM 101 H14 UNL 1 9.209 -0.370 -0.210 1.00 0.00 H HETATM 102 H15 UNL 1 9.074 -2.735 -0.445 1.00 0.00 H HETATM 103 H16 UNL 1 7.301 -2.774 -0.582 1.00 0.00 H HETATM 104 H17 UNL 1 7.142 -1.963 1.843 1.00 0.00 H HETATM 105 H18 UNL 1 7.807 -3.549 1.514 1.00 0.00 H HETATM 106 H19 UNL 1 9.053 -2.576 3.284 1.00 0.00 H HETATM 107 H20 UNL 1 10.117 -2.885 1.893 1.00 0.00 H HETATM 108 H21 UNL 1 9.425 -0.004 1.904 1.00 0.00 H HETATM 109 H22 UNL 1 12.972 -1.115 3.166 1.00 0.00 H HETATM 110 H23 UNL 1 10.842 0.985 4.440 1.00 0.00 H HETATM 111 H24 UNL 1 10.846 -0.577 5.282 1.00 0.00 H HETATM 112 H25 UNL 1 5.282 -2.032 0.251 1.00 0.00 H HETATM 113 H26 UNL 1 5.454 1.941 -0.470 1.00 0.00 H HETATM 114 H27 UNL 1 3.905 2.235 1.371 1.00 0.00 H HETATM 115 H28 UNL 1 4.443 0.736 2.204 1.00 0.00 H HETATM 116 H29 UNL 1 5.425 2.505 3.161 1.00 0.00 H HETATM 117 H30 UNL 1 7.410 1.585 3.538 1.00 0.00 H HETATM 118 H31 UNL 1 6.971 0.345 2.384 1.00 0.00 H HETATM 119 H32 UNL 1 7.993 1.835 1.902 1.00 0.00 H HETATM 120 H33 UNL 1 6.489 3.581 0.504 1.00 0.00 H HETATM 121 H34 UNL 1 5.180 4.152 1.578 1.00 0.00 H HETATM 122 H35 UNL 1 6.892 4.099 2.198 1.00 0.00 H HETATM 123 H36 UNL 1 2.313 0.810 -2.925 1.00 0.00 H HETATM 124 H37 UNL 1 1.090 -0.786 -0.908 1.00 0.00 H HETATM 125 H38 UNL 1 2.930 -1.896 -0.247 1.00 0.00 H HETATM 126 H39 UNL 1 3.423 -0.858 1.077 1.00 0.00 H HETATM 127 H40 UNL 1 1.326 -3.067 1.184 1.00 0.00 H HETATM 128 H41 UNL 1 4.075 -2.453 2.240 1.00 0.00 H HETATM 129 H42 UNL 1 3.535 -3.817 1.110 1.00 0.00 H HETATM 130 H43 UNL 1 2.914 -3.774 2.786 1.00 0.00 H HETATM 131 H44 UNL 1 1.370 -0.730 2.903 1.00 0.00 H HETATM 132 H45 UNL 1 0.516 -2.278 3.141 1.00 0.00 H HETATM 133 H46 UNL 1 2.148 -2.110 3.761 1.00 0.00 H HETATM 134 H47 UNL 1 -1.226 2.181 2.315 1.00 0.00 H HETATM 135 H48 UNL 1 -2.458 0.638 1.132 1.00 0.00 H HETATM 136 H49 UNL 1 -0.416 -1.608 0.683 1.00 0.00 H HETATM 137 H50 UNL 1 -1.075 -0.959 2.209 1.00 0.00 H HETATM 138 H51 UNL 1 -3.299 -1.663 2.879 1.00 0.00 H HETATM 139 H52 UNL 1 -4.819 -3.601 2.909 1.00 0.00 H HETATM 140 H53 UNL 1 -5.783 -5.500 0.691 1.00 0.00 H HETATM 141 H54 UNL 1 -3.021 -5.076 -0.698 1.00 0.00 H HETATM 142 H55 UNL 1 -1.517 -3.107 -0.672 1.00 0.00 H HETATM 143 H56 UNL 1 -1.349 -1.076 -3.226 1.00 0.00 H HETATM 144 H57 UNL 1 -3.924 -0.463 -3.136 1.00 0.00 H HETATM 145 H58 UNL 1 -4.454 1.496 -4.208 1.00 0.00 H HETATM 146 H59 UNL 1 -3.482 2.557 -3.130 1.00 0.00 H HETATM 147 H60 UNL 1 -2.717 1.210 -5.306 1.00 0.00 H HETATM 148 H61 UNL 1 -5.053 2.740 -0.011 1.00 0.00 H HETATM 149 H62 UNL 1 -6.383 0.124 0.931 1.00 0.00 H HETATM 150 H63 UNL 1 -5.022 -1.520 0.096 1.00 0.00 H HETATM 151 H64 UNL 1 -5.768 -1.570 -1.489 1.00 0.00 H HETATM 152 H65 UNL 1 -6.893 -2.679 2.163 1.00 0.00 H HETATM 153 H66 UNL 1 -8.546 -4.683 1.794 1.00 0.00 H HETATM 154 H67 UNL 1 -9.626 -5.981 -0.468 1.00 0.00 H HETATM 155 H68 UNL 1 -9.586 -5.946 -2.928 1.00 0.00 H HETATM 156 H69 UNL 1 -8.234 -4.241 -4.115 1.00 0.00 H HETATM 157 H70 UNL 1 -6.969 -2.613 -2.821 1.00 0.00 H HETATM 158 H71 UNL 1 -8.112 2.071 2.137 1.00 0.00 H HETATM 159 H72 UNL 1 -10.267 1.750 1.303 1.00 0.00 H HETATM 160 H73 UNL 1 -11.746 0.701 -0.455 1.00 0.00 H HETATM 161 H74 UNL 1 -10.285 0.077 -1.280 1.00 0.00 H HETATM 162 H75 UNL 1 -9.449 0.132 2.378 1.00 0.00 H HETATM 163 H76 UNL 1 -11.210 -3.654 1.910 1.00 0.00 H HETATM 164 H77 UNL 1 -11.728 -2.276 -0.232 1.00 0.00 H HETATM 165 H78 UNL 1 -9.968 3.888 -3.301 1.00 0.00 H HETATM 166 H79 UNL 1 -11.730 5.080 -1.780 1.00 0.00 H HETATM 167 H80 UNL 1 -9.239 5.988 -1.230 1.00 0.00 H HETATM 168 H81 UNL 1 -10.692 7.015 -0.764 1.00 0.00 H HETATM 169 H82 UNL 1 -9.085 5.046 0.948 1.00 0.00 H HETATM 170 H83 UNL 1 -9.609 6.748 1.389 1.00 0.00 H HETATM 171 H84 UNL 1 -11.772 4.275 3.084 1.00 0.00 H CONECT 1 2 88 89 90 CONECT 2 3 91 92 CONECT 3 4 4 CONECT 4 5 6 CONECT 5 93 CONECT 6 7 10 94 CONECT 7 8 95 96 CONECT 8 9 97 98 CONECT 9 10 99 100 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 21 101 CONECT 14 15 102 103 CONECT 15 16 104 105 CONECT 16 17 106 107 CONECT 17 18 108 CONECT 18 19 19 20 CONECT 19 109 CONECT 20 110 111 CONECT 21 22 22 CONECT 22 23 24 CONECT 23 112 CONECT 24 25 29 113 CONECT 25 26 114 115 CONECT 26 27 28 116 CONECT 27 117 118 119 CONECT 28 120 121 122 CONECT 29 30 30 CONECT 30 31 32 CONECT 31 123 CONECT 32 33 37 124 CONECT 33 34 125 126 CONECT 34 35 36 127 CONECT 35 128 129 130 CONECT 36 131 132 133 CONECT 37 38 38 CONECT 38 39 40 CONECT 39 134 CONECT 40 41 49 135 CONECT 41 42 136 137 CONECT 42 43 43 48 CONECT 43 44 138 CONECT 44 45 45 139 CONECT 45 46 47 CONECT 46 140 CONECT 47 48 48 141 CONECT 48 142 CONECT 49 50 50 CONECT 50 51 52 CONECT 51 143 CONECT 52 53 55 144 CONECT 53 54 145 146 CONECT 54 147 CONECT 55 56 56 CONECT 56 57 58 CONECT 57 148 CONECT 58 59 69 149 CONECT 59 60 150 151 CONECT 60 61 61 68 CONECT 61 62 152 CONECT 62 63 153 CONECT 63 64 64 68 CONECT 64 65 154 CONECT 65 66 66 155 CONECT 66 67 156 CONECT 67 68 68 157 CONECT 69 70 70 CONECT 70 71 72 CONECT 71 158 CONECT 72 73 79 159 CONECT 73 74 160 161 CONECT 74 75 75 78 CONECT 75 76 162 CONECT 76 77 77 CONECT 77 78 163 CONECT 78 164 CONECT 79 80 80 CONECT 80 81 82 CONECT 81 165 CONECT 82 83 87 166 CONECT 83 84 167 168 CONECT 84 85 169 170 CONECT 85 86 87 87 CONECT 86 171 END