COMPND HMDB0062518 HETATM 1 C1 UNL 1 17.474 -0.269 1.688 1.00 0.00 C HETATM 2 C2 UNL 1 16.428 -1.319 1.421 1.00 0.00 C HETATM 3 C3 UNL 1 16.082 -1.426 -0.045 1.00 0.00 C HETATM 4 C4 UNL 1 15.543 -0.160 -0.616 1.00 0.00 C HETATM 5 C5 UNL 1 14.294 0.333 0.043 1.00 0.00 C HETATM 6 C6 UNL 1 13.205 -0.708 -0.105 1.00 0.00 C HETATM 7 C7 UNL 1 11.914 -0.283 0.538 1.00 0.00 C HETATM 8 C8 UNL 1 11.317 0.966 -0.003 1.00 0.00 C HETATM 9 C9 UNL 1 10.965 0.952 -1.451 1.00 0.00 C HETATM 10 C10 UNL 1 9.973 -0.086 -1.861 1.00 0.00 C HETATM 11 C11 UNL 1 8.640 0.066 -1.128 1.00 0.00 C HETATM 12 C12 UNL 1 7.666 -0.991 -1.570 1.00 0.00 C HETATM 13 C13 UNL 1 6.356 -0.902 -0.882 1.00 0.00 C HETATM 14 C14 UNL 1 5.619 0.413 -1.081 1.00 0.00 C HETATM 15 C15 UNL 1 5.336 0.701 -2.475 1.00 0.00 C HETATM 16 O1 UNL 1 5.973 1.643 -3.005 1.00 0.00 O HETATM 17 S1 UNL 1 4.206 -0.125 -3.493 1.00 0.00 S HETATM 18 C16 UNL 1 3.076 -1.299 -2.873 1.00 0.00 C HETATM 19 C17 UNL 1 1.905 -0.684 -2.163 1.00 0.00 C HETATM 20 N1 UNL 1 2.305 0.081 -1.034 1.00 0.00 N HETATM 21 C18 UNL 1 1.528 0.128 -0.010 1.00 0.00 C HETATM 22 O2 UNL 1 0.305 -0.571 -0.022 1.00 0.00 O HETATM 23 C19 UNL 1 1.921 0.917 1.182 1.00 0.00 C HETATM 24 C20 UNL 1 0.940 2.013 1.517 1.00 0.00 C HETATM 25 N2 UNL 1 -0.348 1.464 1.761 1.00 0.00 N HETATM 26 C21 UNL 1 -0.714 0.453 2.401 1.00 0.00 C HETATM 27 O3 UNL 1 0.130 -0.423 3.065 1.00 0.00 O HETATM 28 C22 UNL 1 -2.180 0.140 2.470 1.00 0.00 C HETATM 29 O4 UNL 1 -2.429 -1.063 1.842 1.00 0.00 O HETATM 30 C23 UNL 1 -2.965 1.304 1.943 1.00 0.00 C HETATM 31 C24 UNL 1 -2.630 2.494 2.826 1.00 0.00 C HETATM 32 C25 UNL 1 -2.710 1.612 0.489 1.00 0.00 C HETATM 33 C26 UNL 1 -4.432 0.929 2.048 1.00 0.00 C HETATM 34 O5 UNL 1 -5.249 1.980 1.572 1.00 0.00 O HETATM 35 P1 UNL 1 -6.872 1.574 1.680 1.00 0.00 P HETATM 36 O6 UNL 1 -7.423 1.802 3.074 1.00 0.00 O HETATM 37 O7 UNL 1 -7.014 -0.059 1.237 1.00 0.00 O HETATM 38 O8 UNL 1 -7.818 2.489 0.622 1.00 0.00 O HETATM 39 P2 UNL 1 -7.343 2.127 -0.953 1.00 0.00 P HETATM 40 O9 UNL 1 -6.218 1.097 -0.983 1.00 0.00 O HETATM 41 O10 UNL 1 -6.778 3.522 -1.723 1.00 0.00 O HETATM 42 O11 UNL 1 -8.668 1.476 -1.773 1.00 0.00 O HETATM 43 C27 UNL 1 -9.018 0.230 -1.271 1.00 0.00 C HETATM 44 C28 UNL 1 -10.218 -0.301 -2.053 1.00 0.00 C HETATM 45 O12 UNL 1 -11.249 0.595 -1.886 1.00 0.00 O HETATM 46 C29 UNL 1 -12.439 -0.074 -2.052 1.00 0.00 C HETATM 47 N3 UNL 1 -13.358 0.404 -1.009 1.00 0.00 N HETATM 48 C30 UNL 1 -13.224 1.536 -0.282 1.00 0.00 C HETATM 49 N4 UNL 1 -14.234 1.670 0.576 1.00 0.00 N HETATM 50 C31 UNL 1 -15.027 0.596 0.388 1.00 0.00 C HETATM 51 C32 UNL 1 -16.205 0.265 1.034 1.00 0.00 C HETATM 52 N5 UNL 1 -16.759 1.092 2.055 1.00 0.00 N HETATM 53 N6 UNL 1 -16.793 -0.878 0.641 1.00 0.00 N HETATM 54 C33 UNL 1 -16.271 -1.653 -0.320 1.00 0.00 C HETATM 55 N7 UNL 1 -15.128 -1.320 -0.937 1.00 0.00 N HETATM 56 C34 UNL 1 -14.487 -0.197 -0.599 1.00 0.00 C HETATM 57 C35 UNL 1 -12.203 -1.539 -1.800 1.00 0.00 C HETATM 58 O13 UNL 1 -12.387 -2.247 -2.984 1.00 0.00 O HETATM 59 C36 UNL 1 -10.738 -1.566 -1.402 1.00 0.00 C HETATM 60 O14 UNL 1 -10.090 -2.695 -1.861 1.00 0.00 O HETATM 61 P3 UNL 1 -9.355 -3.459 -0.545 1.00 0.00 P HETATM 62 O15 UNL 1 -10.048 -4.795 -0.300 1.00 0.00 O HETATM 63 O16 UNL 1 -9.484 -2.499 0.840 1.00 0.00 O HETATM 64 O17 UNL 1 -7.713 -3.707 -0.834 1.00 0.00 O HETATM 65 H1 UNL 1 17.969 0.114 0.775 1.00 0.00 H HETATM 66 H2 UNL 1 18.287 -0.693 2.338 1.00 0.00 H HETATM 67 H3 UNL 1 17.084 0.603 2.251 1.00 0.00 H HETATM 68 H4 UNL 1 16.840 -2.320 1.728 1.00 0.00 H HETATM 69 H5 UNL 1 15.511 -1.144 2.016 1.00 0.00 H HETATM 70 H6 UNL 1 15.351 -2.243 -0.174 1.00 0.00 H HETATM 71 H7 UNL 1 16.995 -1.719 -0.608 1.00 0.00 H HETATM 72 H8 UNL 1 15.267 -0.386 -1.687 1.00 0.00 H HETATM 73 H9 UNL 1 16.332 0.619 -0.694 1.00 0.00 H HETATM 74 H10 UNL 1 13.977 1.321 -0.336 1.00 0.00 H HETATM 75 H11 UNL 1 14.435 0.470 1.140 1.00 0.00 H HETATM 76 H12 UNL 1 13.552 -1.618 0.470 1.00 0.00 H HETATM 77 H13 UNL 1 13.096 -1.054 -1.145 1.00 0.00 H HETATM 78 H14 UNL 1 11.221 -1.144 0.576 1.00 0.00 H HETATM 79 H15 UNL 1 12.163 -0.077 1.622 1.00 0.00 H HETATM 80 H16 UNL 1 12.055 1.789 0.148 1.00 0.00 H HETATM 81 H17 UNL 1 10.418 1.209 0.631 1.00 0.00 H HETATM 82 H18 UNL 1 10.498 1.946 -1.673 1.00 0.00 H HETATM 83 H19 UNL 1 11.888 0.931 -2.053 1.00 0.00 H HETATM 84 H20 UNL 1 10.396 -1.095 -1.661 1.00 0.00 H HETATM 85 H21 UNL 1 9.829 -0.007 -2.949 1.00 0.00 H HETATM 86 H22 UNL 1 8.294 1.094 -1.308 1.00 0.00 H HETATM 87 H23 UNL 1 8.815 -0.029 -0.039 1.00 0.00 H HETATM 88 H24 UNL 1 7.594 -1.067 -2.676 1.00 0.00 H HETATM 89 H25 UNL 1 8.127 -1.973 -1.251 1.00 0.00 H HETATM 90 H26 UNL 1 5.700 -1.763 -1.118 1.00 0.00 H HETATM 91 H27 UNL 1 6.564 -0.972 0.225 1.00 0.00 H HETATM 92 H28 UNL 1 4.787 0.401 -0.368 1.00 0.00 H HETATM 93 H29 UNL 1 6.280 1.259 -0.679 1.00 0.00 H HETATM 94 H30 UNL 1 3.547 -2.110 -2.235 1.00 0.00 H HETATM 95 H31 UNL 1 2.630 -1.877 -3.741 1.00 0.00 H HETATM 96 H32 UNL 1 1.167 -1.462 -1.835 1.00 0.00 H HETATM 97 H33 UNL 1 1.411 -0.002 -2.917 1.00 0.00 H HETATM 98 H34 UNL 1 -0.310 -0.348 -0.812 1.00 0.00 H HETATM 99 H35 UNL 1 2.936 1.378 0.985 1.00 0.00 H HETATM 100 H36 UNL 1 2.078 0.281 2.078 1.00 0.00 H HETATM 101 H37 UNL 1 0.936 2.794 0.718 1.00 0.00 H HETATM 102 H38 UNL 1 1.301 2.465 2.489 1.00 0.00 H HETATM 103 H39 UNL 1 -0.027 -1.421 2.957 1.00 0.00 H HETATM 104 H40 UNL 1 -2.481 0.020 3.561 1.00 0.00 H HETATM 105 H41 UNL 1 -2.237 -1.059 0.878 1.00 0.00 H HETATM 106 H42 UNL 1 -3.510 3.078 3.116 1.00 0.00 H HETATM 107 H43 UNL 1 -1.943 3.192 2.307 1.00 0.00 H HETATM 108 H44 UNL 1 -2.128 2.173 3.783 1.00 0.00 H HETATM 109 H45 UNL 1 -3.661 1.918 -0.039 1.00 0.00 H HETATM 110 H46 UNL 1 -2.288 0.747 -0.015 1.00 0.00 H HETATM 111 H47 UNL 1 -2.040 2.503 0.449 1.00 0.00 H HETATM 112 H48 UNL 1 -4.564 0.061 1.342 1.00 0.00 H HETATM 113 H49 UNL 1 -4.732 0.597 3.040 1.00 0.00 H HETATM 114 H50 UNL 1 -6.534 -0.605 1.910 1.00 0.00 H HETATM 115 H51 UNL 1 -7.350 4.266 -1.385 1.00 0.00 H HETATM 116 H52 UNL 1 -8.156 -0.457 -1.326 1.00 0.00 H HETATM 117 H53 UNL 1 -9.332 0.275 -0.192 1.00 0.00 H HETATM 118 H54 UNL 1 -9.968 -0.505 -3.100 1.00 0.00 H HETATM 119 H55 UNL 1 -12.916 0.112 -3.058 1.00 0.00 H HETATM 120 H56 UNL 1 -12.416 2.251 -0.369 1.00 0.00 H HETATM 121 H57 UNL 1 -16.371 1.124 3.026 1.00 0.00 H HETATM 122 H58 UNL 1 -17.594 1.684 1.785 1.00 0.00 H HETATM 123 H59 UNL 1 -16.811 -2.564 -0.580 1.00 0.00 H HETATM 124 H60 UNL 1 -12.810 -1.943 -0.975 1.00 0.00 H HETATM 125 H61 UNL 1 -11.939 -1.706 -3.711 1.00 0.00 H HETATM 126 H62 UNL 1 -10.614 -1.439 -0.314 1.00 0.00 H HETATM 127 H63 UNL 1 -9.951 -2.976 1.576 1.00 0.00 H HETATM 128 H64 UNL 1 -7.533 -4.664 -0.782 1.00 0.00 H CONECT 1 2 65 66 67 CONECT 2 3 68 69 CONECT 3 4 70 71 CONECT 4 5 72 73 CONECT 5 6 74 75 CONECT 6 7 76 77 CONECT 7 8 78 79 CONECT 8 9 80 81 CONECT 9 10 82 83 CONECT 10 11 84 85 CONECT 11 12 86 87 CONECT 12 13 88 89 CONECT 13 14 90 91 CONECT 14 15 92 93 CONECT 15 16 16 17 CONECT 17 18 CONECT 18 19 94 95 CONECT 19 20 96 97 CONECT 20 21 21 CONECT 21 22 23 CONECT 22 98 CONECT 23 24 99 100 CONECT 24 25 101 102 CONECT 25 26 26 CONECT 26 27 28 CONECT 27 103 CONECT 28 29 30 104 CONECT 29 105 CONECT 30 31 32 33 CONECT 31 106 107 108 CONECT 32 109 110 111 CONECT 33 34 112 113 CONECT 34 35 CONECT 35 36 36 37 38 CONECT 37 114 CONECT 38 39 CONECT 39 40 40 41 42 CONECT 41 115 CONECT 42 43 CONECT 43 44 116 117 CONECT 44 45 59 118 CONECT 45 46 CONECT 46 47 57 119 CONECT 47 48 56 CONECT 48 49 49 120 CONECT 49 50 CONECT 50 51 51 56 CONECT 51 52 53 CONECT 52 121 122 CONECT 53 54 54 CONECT 54 55 123 CONECT 55 56 56 CONECT 57 58 59 124 CONECT 58 125 CONECT 59 60 126 CONECT 60 61 CONECT 61 62 62 63 64 CONECT 63 127 CONECT 64 128 END