COMPND HMDB0012895 HETATM 1 N1 UNL 1 -4.117 5.772 1.717 1.00 0.00 N HETATM 2 C1 UNL 1 -4.526 5.400 0.572 1.00 0.00 C HETATM 3 O1 UNL 1 -5.054 6.379 -0.257 1.00 0.00 O HETATM 4 C2 UNL 1 -4.430 3.961 0.180 1.00 0.00 C HETATM 5 C3 UNL 1 -3.106 3.390 0.473 1.00 0.00 C HETATM 6 C4 UNL 1 -2.870 1.930 0.172 1.00 0.00 C HETATM 7 N2 UNL 1 -3.080 1.510 -1.177 1.00 0.00 N HETATM 8 C5 UNL 1 -3.758 0.298 -1.532 1.00 0.00 C HETATM 9 O2 UNL 1 -3.294 -0.425 -2.427 1.00 0.00 O HETATM 10 C6 UNL 1 -5.035 -0.153 -0.858 1.00 0.00 C HETATM 11 C7 UNL 1 -6.091 0.838 -1.326 1.00 0.00 C HETATM 12 C8 UNL 1 -7.415 0.611 -0.756 1.00 0.00 C HETATM 13 C9 UNL 1 -7.692 1.213 0.464 1.00 0.00 C HETATM 14 C10 UNL 1 -8.937 1.077 1.018 1.00 0.00 C HETATM 15 C11 UNL 1 -9.910 0.333 0.346 1.00 0.00 C HETATM 16 C12 UNL 1 -9.642 -0.264 -0.856 1.00 0.00 C HETATM 17 C13 UNL 1 -8.372 -0.128 -1.425 1.00 0.00 C HETATM 18 N3 UNL 1 -5.385 -1.441 -1.376 1.00 0.00 N HETATM 19 C14 UNL 1 -5.464 -2.659 -0.631 1.00 0.00 C HETATM 20 O3 UNL 1 -5.697 -3.699 -1.290 1.00 0.00 O HETATM 21 C15 UNL 1 -5.296 -2.755 0.810 1.00 0.00 C HETATM 22 C16 UNL 1 -6.103 -3.930 1.417 1.00 0.00 C HETATM 23 C17 UNL 1 -7.520 -3.886 1.105 1.00 0.00 C HETATM 24 C18 UNL 1 -7.956 -4.855 0.169 1.00 0.00 C HETATM 25 C19 UNL 1 -9.232 -4.924 -0.276 1.00 0.00 C HETATM 26 C20 UNL 1 -10.145 -4.013 0.197 1.00 0.00 C HETATM 27 O4 UNL 1 -11.451 -4.085 -0.267 1.00 0.00 O HETATM 28 C21 UNL 1 -9.747 -3.069 1.103 1.00 0.00 C HETATM 29 C22 UNL 1 -8.447 -2.994 1.566 1.00 0.00 C HETATM 30 N4 UNL 1 -3.947 -3.023 1.267 1.00 0.00 N HETATM 31 C23 UNL 1 -2.707 -2.654 0.794 1.00 0.00 C HETATM 32 O5 UNL 1 -1.970 -1.956 1.616 1.00 0.00 O HETATM 33 C24 UNL 1 -1.990 -2.883 -0.468 1.00 0.00 C HETATM 34 N5 UNL 1 -2.641 -3.584 -1.492 1.00 0.00 N HETATM 35 C25 UNL 1 -0.669 -3.631 -0.172 1.00 0.00 C HETATM 36 S1 UNL 1 0.612 -3.154 -1.312 1.00 0.00 S HETATM 37 S2 UNL 1 2.199 -2.103 -0.339 1.00 0.00 S HETATM 38 C26 UNL 1 1.533 -0.693 0.534 1.00 0.00 C HETATM 39 C27 UNL 1 2.236 0.647 -0.006 1.00 0.00 C HETATM 40 C28 UNL 1 3.666 0.408 0.229 1.00 0.00 C HETATM 41 O6 UNL 1 4.066 -0.697 0.660 1.00 0.00 O HETATM 42 N6 UNL 1 4.646 1.443 -0.019 1.00 0.00 N HETATM 43 C29 UNL 1 4.406 2.531 -1.032 1.00 0.00 C HETATM 44 C30 UNL 1 5.815 3.169 -1.166 1.00 0.00 C HETATM 45 C31 UNL 1 6.197 3.199 0.280 1.00 0.00 C HETATM 46 C32 UNL 1 5.803 1.753 0.688 1.00 0.00 C HETATM 47 C33 UNL 1 7.005 1.021 0.816 1.00 0.00 C HETATM 48 O7 UNL 1 8.088 1.748 1.058 1.00 0.00 O HETATM 49 N7 UNL 1 7.354 -0.355 0.757 1.00 0.00 N HETATM 50 C34 UNL 1 8.780 -0.699 0.965 1.00 0.00 C HETATM 51 C35 UNL 1 9.196 -1.777 0.060 1.00 0.00 C HETATM 52 C36 UNL 1 10.667 -2.141 0.203 1.00 0.00 C HETATM 53 C37 UNL 1 11.537 -0.934 -0.098 1.00 0.00 C HETATM 54 N8 UNL 1 12.930 -1.336 0.088 1.00 0.00 N HETATM 55 C38 UNL 1 13.642 -2.237 -0.698 1.00 0.00 C HETATM 56 N9 UNL 1 14.961 -2.132 -0.657 1.00 0.00 N HETATM 57 N10 UNL 1 13.067 -3.246 -1.535 1.00 0.00 N HETATM 58 C39 UNL 1 9.000 -1.009 2.404 1.00 0.00 C HETATM 59 O8 UNL 1 8.059 -0.995 3.250 1.00 0.00 O HETATM 60 O9 UNL 1 10.268 -1.318 2.844 1.00 0.00 O HETATM 61 N11 UNL 1 1.783 0.646 -1.349 1.00 0.00 N HETATM 62 C40 UNL 1 0.987 1.695 -1.913 1.00 0.00 C HETATM 63 O10 UNL 1 1.051 1.763 -3.197 1.00 0.00 O HETATM 64 C41 UNL 1 0.143 2.678 -1.214 1.00 0.00 C HETATM 65 C42 UNL 1 1.056 3.932 -0.999 1.00 0.00 C HETATM 66 C43 UNL 1 0.350 5.060 -0.389 1.00 0.00 C HETATM 67 N12 UNL 1 0.577 5.482 0.797 1.00 0.00 N HETATM 68 O11 UNL 1 -0.643 5.731 -1.128 1.00 0.00 O HETATM 69 N13 UNL 1 -0.336 2.386 0.076 1.00 0.00 N HETATM 70 C44 UNL 1 -1.430 1.707 0.608 1.00 0.00 C HETATM 71 O12 UNL 1 -1.230 0.870 1.508 1.00 0.00 O HETATM 72 H1 UNL 1 -3.713 5.120 2.409 1.00 0.00 H HETATM 73 H2 UNL 1 -4.842 6.413 -1.272 1.00 0.00 H HETATM 74 H3 UNL 1 -5.288 3.428 0.643 1.00 0.00 H HETATM 75 H4 UNL 1 -4.661 3.978 -0.934 1.00 0.00 H HETATM 76 H5 UNL 1 -2.334 4.036 0.018 1.00 0.00 H HETATM 77 H6 UNL 1 -2.969 3.473 1.609 1.00 0.00 H HETATM 78 H7 UNL 1 -3.529 1.341 0.828 1.00 0.00 H HETATM 79 H8 UNL 1 -2.728 2.119 -1.984 1.00 0.00 H HETATM 80 H9 UNL 1 -4.962 -0.104 0.226 1.00 0.00 H HETATM 81 H10 UNL 1 -5.745 1.871 -1.144 1.00 0.00 H HETATM 82 H11 UNL 1 -6.201 0.784 -2.443 1.00 0.00 H HETATM 83 H12 UNL 1 -6.961 1.786 0.990 1.00 0.00 H HETATM 84 H13 UNL 1 -9.220 1.530 1.980 1.00 0.00 H HETATM 85 H14 UNL 1 -10.920 0.208 0.761 1.00 0.00 H HETATM 86 H15 UNL 1 -10.385 -0.843 -1.381 1.00 0.00 H HETATM 87 H16 UNL 1 -8.215 -0.619 -2.379 1.00 0.00 H HETATM 88 H17 UNL 1 -5.609 -1.481 -2.412 1.00 0.00 H HETATM 89 H18 UNL 1 -5.728 -1.862 1.321 1.00 0.00 H HETATM 90 H19 UNL 1 -5.617 -4.844 1.032 1.00 0.00 H HETATM 91 H20 UNL 1 -5.898 -3.916 2.521 1.00 0.00 H HETATM 92 H21 UNL 1 -7.256 -5.609 -0.219 1.00 0.00 H HETATM 93 H22 UNL 1 -9.531 -5.684 -1.003 1.00 0.00 H HETATM 94 H23 UNL 1 -11.627 -3.521 -1.124 1.00 0.00 H HETATM 95 H24 UNL 1 -10.450 -2.326 1.494 1.00 0.00 H HETATM 96 H25 UNL 1 -8.104 -2.260 2.287 1.00 0.00 H HETATM 97 H26 UNL 1 -3.932 -3.625 2.174 1.00 0.00 H HETATM 98 H27 UNL 1 -1.669 -1.870 -0.860 1.00 0.00 H HETATM 99 H28 UNL 1 -2.642 -3.127 -2.441 1.00 0.00 H HETATM 100 H29 UNL 1 -2.557 -4.601 -1.548 1.00 0.00 H HETATM 101 H30 UNL 1 -0.394 -3.335 0.869 1.00 0.00 H HETATM 102 H31 UNL 1 -0.889 -4.703 -0.132 1.00 0.00 H HETATM 103 H32 UNL 1 1.657 -0.727 1.603 1.00 0.00 H HETATM 104 H33 UNL 1 0.476 -0.529 0.183 1.00 0.00 H HETATM 105 H34 UNL 1 1.834 1.412 0.668 1.00 0.00 H HETATM 106 H35 UNL 1 3.789 3.320 -0.663 1.00 0.00 H HETATM 107 H36 UNL 1 4.190 2.075 -1.997 1.00 0.00 H HETATM 108 H37 UNL 1 6.447 2.575 -1.822 1.00 0.00 H HETATM 109 H38 UNL 1 5.726 4.180 -1.617 1.00 0.00 H HETATM 110 H39 UNL 1 5.576 3.911 0.823 1.00 0.00 H HETATM 111 H40 UNL 1 7.256 3.398 0.454 1.00 0.00 H HETATM 112 H41 UNL 1 5.490 1.964 1.816 1.00 0.00 H HETATM 113 H42 UNL 1 6.671 -1.075 0.568 1.00 0.00 H HETATM 114 H43 UNL 1 9.375 0.229 0.786 1.00 0.00 H HETATM 115 H44 UNL 1 8.979 -1.559 -1.017 1.00 0.00 H HETATM 116 H45 UNL 1 8.655 -2.725 0.395 1.00 0.00 H HETATM 117 H46 UNL 1 10.923 -2.612 1.143 1.00 0.00 H HETATM 118 H47 UNL 1 10.919 -2.911 -0.590 1.00 0.00 H HETATM 119 H48 UNL 1 11.292 -0.065 0.525 1.00 0.00 H HETATM 120 H49 UNL 1 11.411 -0.715 -1.196 1.00 0.00 H HETATM 121 H50 UNL 1 13.400 -0.874 0.925 1.00 0.00 H HETATM 122 H51 UNL 1 15.577 -2.738 -1.189 1.00 0.00 H HETATM 123 H52 UNL 1 12.625 -3.054 -2.433 1.00 0.00 H HETATM 124 H53 UNL 1 13.085 -4.237 -1.220 1.00 0.00 H HETATM 125 H54 UNL 1 10.827 -0.718 3.430 1.00 0.00 H HETATM 126 H55 UNL 1 2.037 -0.163 -1.968 1.00 0.00 H HETATM 127 H56 UNL 1 -0.601 3.077 -1.942 1.00 0.00 H HETATM 128 H57 UNL 1 1.765 3.588 -0.147 1.00 0.00 H HETATM 129 H58 UNL 1 1.669 4.168 -1.828 1.00 0.00 H HETATM 130 H59 UNL 1 0.031 6.305 1.167 1.00 0.00 H HETATM 131 H60 UNL 1 -1.148 5.174 -1.834 1.00 0.00 H HETATM 132 H61 UNL 1 0.297 2.824 0.880 1.00 0.00 H CONECT 1 2 2 72 CONECT 2 3 4 CONECT 3 73 CONECT 4 5 74 75 CONECT 5 6 76 77 CONECT 6 7 70 78 CONECT 7 8 79 CONECT 8 9 9 10 CONECT 10 11 18 80 CONECT 11 12 81 82 CONECT 12 13 13 17 CONECT 13 14 83 CONECT 14 15 15 84 CONECT 15 16 85 CONECT 16 17 17 86 CONECT 17 87 CONECT 18 19 88 CONECT 19 20 20 21 CONECT 21 22 30 89 CONECT 22 23 90 91 CONECT 23 24 24 29 CONECT 24 25 92 CONECT 25 26 26 93 CONECT 26 27 28 CONECT 27 94 CONECT 28 29 29 95 CONECT 29 96 CONECT 30 31 97 CONECT 31 32 32 33 CONECT 33 34 35 98 CONECT 34 99 100 CONECT 35 36 101 102 CONECT 36 37 CONECT 37 38 CONECT 38 39 103 104 CONECT 39 40 61 105 CONECT 40 41 41 42 CONECT 42 43 46 CONECT 43 44 106 107 CONECT 44 45 108 109 CONECT 45 46 110 111 CONECT 46 47 112 CONECT 47 48 48 49 CONECT 49 50 113 CONECT 50 51 58 114 CONECT 51 52 115 116 CONECT 52 53 117 118 CONECT 53 54 119 120 CONECT 54 55 121 CONECT 55 56 56 57 CONECT 56 122 CONECT 57 123 124 CONECT 58 59 59 60 CONECT 60 125 CONECT 61 62 126 CONECT 62 63 63 64 CONECT 64 65 69 127 CONECT 65 66 128 129 CONECT 66 67 67 68 CONECT 67 130 CONECT 68 131 CONECT 69 70 132 CONECT 70 71 71 END