COMPND HMDB0246930 HETATM 1 C1 UNL 1 5.092 2.233 1.629 1.00 0.00 C HETATM 2 C2 UNL 1 3.649 2.378 1.984 1.00 0.00 C HETATM 3 C3 UNL 1 2.673 2.142 0.913 1.00 0.00 C HETATM 4 C4 UNL 1 2.832 3.018 -0.319 1.00 0.00 C HETATM 5 C5 UNL 1 2.217 0.771 0.578 1.00 0.00 C HETATM 6 N1 UNL 1 1.256 0.897 -0.547 1.00 0.00 N HETATM 7 C6 UNL 1 -0.131 0.724 -0.412 1.00 0.00 C HETATM 8 O1 UNL 1 -0.622 0.444 0.700 1.00 0.00 O HETATM 9 C7 UNL 1 -1.059 0.876 -1.575 1.00 0.00 C HETATM 10 C8 UNL 1 -1.122 -0.431 -2.301 1.00 0.00 C HETATM 11 C9 UNL 1 -1.993 -0.387 -3.491 1.00 0.00 C HETATM 12 C10 UNL 1 -1.455 0.069 -4.685 1.00 0.00 C HETATM 13 C11 UNL 1 -2.221 0.105 -5.816 1.00 0.00 C HETATM 14 C12 UNL 1 -3.538 -0.293 -5.858 1.00 0.00 C HETATM 15 O2 UNL 1 -4.294 -0.247 -7.020 1.00 0.00 O HETATM 16 C13 UNL 1 -4.069 -0.746 -4.668 1.00 0.00 C HETATM 17 C14 UNL 1 -3.295 -0.788 -3.503 1.00 0.00 C HETATM 18 N2 UNL 1 -2.342 1.339 -1.171 1.00 0.00 N HETATM 19 C15 UNL 1 -3.331 0.655 -0.438 1.00 0.00 C HETATM 20 O3 UNL 1 -3.075 -0.547 -0.091 1.00 0.00 O HETATM 21 C16 UNL 1 -4.645 1.217 -0.046 1.00 0.00 C HETATM 22 N3 UNL 1 -5.740 0.366 -0.340 1.00 0.00 N HETATM 23 C17 UNL 1 -6.465 -0.364 0.625 1.00 0.00 C HETATM 24 O4 UNL 1 -6.137 -0.279 1.826 1.00 0.00 O HETATM 25 C18 UNL 1 -7.610 -1.231 0.252 1.00 0.00 C HETATM 26 C19 UNL 1 -8.540 -0.596 -0.710 1.00 0.00 C HETATM 27 C20 UNL 1 -9.176 0.684 -0.366 1.00 0.00 C HETATM 28 C21 UNL 1 -10.026 0.770 0.846 1.00 0.00 C HETATM 29 N4 UNL 1 -10.595 2.134 0.987 1.00 0.00 N HETATM 30 C22 UNL 1 -11.846 2.300 1.205 1.00 0.00 C HETATM 31 N5 UNL 1 -12.389 3.599 1.338 1.00 0.00 N HETATM 32 N6 UNL 1 -12.709 1.184 1.315 1.00 0.00 N HETATM 33 N7 UNL 1 -8.240 -1.944 1.302 1.00 0.00 N HETATM 34 C23 UNL 1 -8.137 -3.348 1.431 1.00 0.00 C HETATM 35 O5 UNL 1 -7.453 -3.981 0.593 1.00 0.00 O HETATM 36 C24 UNL 1 -8.805 -4.072 2.510 1.00 0.00 C HETATM 37 N8 UNL 1 -9.605 -3.243 3.393 1.00 0.00 N HETATM 38 C25 UNL 1 -10.788 -2.750 2.675 1.00 0.00 C HETATM 39 C26 UNL 1 -4.758 2.649 -0.389 1.00 0.00 C HETATM 40 C27 UNL 1 -3.683 3.422 0.387 1.00 0.00 C HETATM 41 C28 UNL 1 -6.082 3.268 -0.043 1.00 0.00 C HETATM 42 C29 UNL 1 3.224 -0.244 0.256 1.00 0.00 C HETATM 43 O6 UNL 1 3.223 -0.755 -0.936 1.00 0.00 O HETATM 44 N9 UNL 1 4.225 -0.755 1.117 1.00 0.00 N HETATM 45 C30 UNL 1 5.142 -1.788 0.597 1.00 0.00 C HETATM 46 C31 UNL 1 5.001 -2.977 1.516 1.00 0.00 C HETATM 47 C32 UNL 1 5.837 -4.128 1.189 1.00 0.00 C HETATM 48 C33 UNL 1 7.103 -4.364 1.675 1.00 0.00 C HETATM 49 N10 UNL 1 7.544 -5.509 1.155 1.00 0.00 N HETATM 50 C34 UNL 1 6.578 -6.003 0.346 1.00 0.00 C HETATM 51 N11 UNL 1 5.537 -5.153 0.373 1.00 0.00 N HETATM 52 C35 UNL 1 6.568 -1.319 0.657 1.00 0.00 C HETATM 53 O7 UNL 1 6.768 -0.464 1.560 1.00 0.00 O HETATM 54 N12 UNL 1 7.549 -1.793 -0.213 1.00 0.00 N HETATM 55 C36 UNL 1 7.319 -2.788 -1.276 1.00 0.00 C HETATM 56 C37 UNL 1 7.972 -2.060 -2.460 1.00 0.00 C HETATM 57 C38 UNL 1 8.899 -1.005 -1.840 1.00 0.00 C HETATM 58 C39 UNL 1 8.920 -1.486 -0.379 1.00 0.00 C HETATM 59 C40 UNL 1 9.575 -0.569 0.531 1.00 0.00 C HETATM 60 O8 UNL 1 9.227 -0.460 1.720 1.00 0.00 O HETATM 61 N13 UNL 1 10.667 0.283 0.127 1.00 0.00 N HETATM 62 C41 UNL 1 11.300 1.191 1.030 1.00 0.00 C HETATM 63 C42 UNL 1 12.767 1.205 0.987 1.00 0.00 C HETATM 64 O9 UNL 1 13.382 0.447 0.199 1.00 0.00 O HETATM 65 O10 UNL 1 13.505 2.040 1.800 1.00 0.00 O HETATM 66 C43 UNL 1 10.751 2.619 0.838 1.00 0.00 C HETATM 67 C44 UNL 1 9.306 2.571 1.254 1.00 0.00 C HETATM 68 O11 UNL 1 10.945 3.103 -0.427 1.00 0.00 O HETATM 69 H1 UNL 1 5.647 1.839 2.506 1.00 0.00 H HETATM 70 H2 UNL 1 5.313 1.758 0.675 1.00 0.00 H HETATM 71 H3 UNL 1 5.487 3.291 1.521 1.00 0.00 H HETATM 72 H4 UNL 1 3.466 3.364 2.521 1.00 0.00 H HETATM 73 H5 UNL 1 3.429 1.626 2.805 1.00 0.00 H HETATM 74 H6 UNL 1 1.683 2.620 1.370 1.00 0.00 H HETATM 75 H7 UNL 1 1.859 3.219 -0.787 1.00 0.00 H HETATM 76 H8 UNL 1 3.419 2.433 -1.057 1.00 0.00 H HETATM 77 H9 UNL 1 3.354 3.953 -0.132 1.00 0.00 H HETATM 78 H10 UNL 1 1.603 0.402 1.429 1.00 0.00 H HETATM 79 H11 UNL 1 1.646 1.125 -1.486 1.00 0.00 H HETATM 80 H12 UNL 1 -0.591 1.674 -2.214 1.00 0.00 H HETATM 81 H13 UNL 1 -0.072 -0.718 -2.581 1.00 0.00 H HETATM 82 H14 UNL 1 -1.476 -1.214 -1.602 1.00 0.00 H HETATM 83 H15 UNL 1 -0.415 0.396 -4.695 1.00 0.00 H HETATM 84 H16 UNL 1 -1.810 0.461 -6.772 1.00 0.00 H HETATM 85 H17 UNL 1 -4.802 0.607 -7.197 1.00 0.00 H HETATM 86 H18 UNL 1 -5.092 -1.075 -4.611 1.00 0.00 H HETATM 87 H19 UNL 1 -3.760 -1.165 -2.590 1.00 0.00 H HETATM 88 H20 UNL 1 -2.633 2.332 -1.467 1.00 0.00 H HETATM 89 H21 UNL 1 -4.601 1.212 1.120 1.00 0.00 H HETATM 90 H22 UNL 1 -6.085 0.230 -1.353 1.00 0.00 H HETATM 91 H23 UNL 1 -7.107 -2.078 -0.389 1.00 0.00 H HETATM 92 H24 UNL 1 -9.382 -1.348 -0.869 1.00 0.00 H HETATM 93 H25 UNL 1 -8.091 -0.497 -1.742 1.00 0.00 H HETATM 94 H26 UNL 1 -8.436 1.545 -0.401 1.00 0.00 H HETATM 95 H27 UNL 1 -9.860 0.945 -1.239 1.00 0.00 H HETATM 96 H28 UNL 1 -9.387 0.691 1.780 1.00 0.00 H HETATM 97 H29 UNL 1 -10.846 0.076 0.937 1.00 0.00 H HETATM 98 H30 UNL 1 -12.733 4.092 0.501 1.00 0.00 H HETATM 99 H31 UNL 1 -12.444 4.052 2.268 1.00 0.00 H HETATM 100 H32 UNL 1 -12.827 0.603 0.437 1.00 0.00 H HETATM 101 H33 UNL 1 -13.220 0.902 2.173 1.00 0.00 H HETATM 102 H34 UNL 1 -8.794 -1.453 2.024 1.00 0.00 H HETATM 103 H35 UNL 1 -8.105 -4.631 3.154 1.00 0.00 H HETATM 104 H36 UNL 1 -9.539 -4.769 2.004 1.00 0.00 H HETATM 105 H37 UNL 1 -9.089 -2.482 3.845 1.00 0.00 H HETATM 106 H38 UNL 1 -10.651 -2.838 1.590 1.00 0.00 H HETATM 107 H39 UNL 1 -11.637 -3.396 3.000 1.00 0.00 H HETATM 108 H40 UNL 1 -10.968 -1.724 2.982 1.00 0.00 H HETATM 109 H41 UNL 1 -4.604 2.844 -1.494 1.00 0.00 H HETATM 110 H42 UNL 1 -3.253 4.236 -0.193 1.00 0.00 H HETATM 111 H43 UNL 1 -4.181 3.915 1.270 1.00 0.00 H HETATM 112 H44 UNL 1 -2.933 2.744 0.834 1.00 0.00 H HETATM 113 H45 UNL 1 -6.777 3.344 -0.921 1.00 0.00 H HETATM 114 H46 UNL 1 -6.546 2.768 0.833 1.00 0.00 H HETATM 115 H47 UNL 1 -5.962 4.344 0.291 1.00 0.00 H HETATM 116 H48 UNL 1 4.332 -0.444 2.101 1.00 0.00 H HETATM 117 H49 UNL 1 4.817 -2.039 -0.401 1.00 0.00 H HETATM 118 H50 UNL 1 3.918 -3.275 1.556 1.00 0.00 H HETATM 119 H51 UNL 1 5.239 -2.611 2.555 1.00 0.00 H HETATM 120 H52 UNL 1 7.698 -3.771 2.360 1.00 0.00 H HETATM 121 H53 UNL 1 6.590 -6.923 -0.244 1.00 0.00 H HETATM 122 H54 UNL 1 4.634 -5.295 -0.176 1.00 0.00 H HETATM 123 H55 UNL 1 7.875 -3.709 -1.042 1.00 0.00 H HETATM 124 H56 UNL 1 6.265 -2.989 -1.460 1.00 0.00 H HETATM 125 H57 UNL 1 7.210 -1.594 -3.100 1.00 0.00 H HETATM 126 H58 UNL 1 8.558 -2.779 -3.039 1.00 0.00 H HETATM 127 H59 UNL 1 8.457 0.009 -1.907 1.00 0.00 H HETATM 128 H60 UNL 1 9.902 -1.021 -2.288 1.00 0.00 H HETATM 129 H61 UNL 1 9.547 -2.443 -0.441 1.00 0.00 H HETATM 130 H62 UNL 1 10.972 0.200 -0.860 1.00 0.00 H HETATM 131 H63 UNL 1 10.995 0.966 2.100 1.00 0.00 H HETATM 132 H64 UNL 1 14.449 1.911 2.077 1.00 0.00 H HETATM 133 H65 UNL 1 11.325 3.253 1.541 1.00 0.00 H HETATM 134 H66 UNL 1 8.709 1.935 0.565 1.00 0.00 H HETATM 135 H67 UNL 1 9.188 2.246 2.292 1.00 0.00 H HETATM 136 H68 UNL 1 8.853 3.581 1.191 1.00 0.00 H HETATM 137 H69 UNL 1 11.692 2.703 -0.933 1.00 0.00 H CONECT 1 2 69 70 71 CONECT 2 3 72 73 CONECT 3 4 5 74 CONECT 4 75 76 77 CONECT 5 6 42 78 CONECT 6 7 79 CONECT 7 8 8 9 CONECT 9 10 18 80 CONECT 10 11 81 82 CONECT 11 12 12 17 CONECT 12 13 83 CONECT 13 14 14 84 CONECT 14 15 16 CONECT 15 85 CONECT 16 17 17 86 CONECT 17 87 CONECT 18 19 88 CONECT 19 20 20 21 CONECT 21 22 39 89 CONECT 22 23 90 CONECT 23 24 24 25 CONECT 25 26 33 91 CONECT 26 27 92 93 CONECT 27 28 94 95 CONECT 28 29 96 97 CONECT 29 30 30 CONECT 30 31 32 CONECT 31 98 99 CONECT 32 100 101 CONECT 33 34 102 CONECT 34 35 35 36 CONECT 36 37 103 104 CONECT 37 38 105 CONECT 38 106 107 108 CONECT 39 40 41 109 CONECT 40 110 111 112 CONECT 41 113 114 115 CONECT 42 43 43 44 CONECT 44 45 116 CONECT 45 46 52 117 CONECT 46 47 118 119 CONECT 47 48 48 51 CONECT 48 49 120 CONECT 49 50 50 CONECT 50 51 121 CONECT 51 122 CONECT 52 53 53 54 CONECT 54 55 58 CONECT 55 56 123 124 CONECT 56 57 125 126 CONECT 57 58 127 128 CONECT 58 59 129 CONECT 59 60 60 61 CONECT 61 62 130 CONECT 62 63 66 131 CONECT 63 64 64 65 CONECT 65 132 CONECT 66 67 68 133 CONECT 67 134 135 136 CONECT 68 137 END