COMPND HMDB0014614 HETATM 1 C1 UNL 1 -3.499 -2.123 -2.556 1.00 0.00 C HETATM 2 C2 UNL 1 -4.409 -2.787 -1.579 1.00 0.00 C HETATM 3 C3 UNL 1 -5.664 -1.965 -1.325 1.00 0.00 C HETATM 4 O1 UNL 1 -4.861 -3.952 -2.288 1.00 0.00 O HETATM 5 C4 UNL 1 -3.822 -3.303 -0.334 1.00 0.00 C HETATM 6 C5 UNL 1 -3.823 -4.667 -0.043 1.00 0.00 C HETATM 7 C6 UNL 1 -3.345 -5.196 1.124 1.00 0.00 C HETATM 8 C7 UNL 1 -2.832 -4.372 2.074 1.00 0.00 C HETATM 9 C8 UNL 1 -2.800 -3.020 1.850 1.00 0.00 C HETATM 10 C9 UNL 1 -3.289 -2.489 0.654 1.00 0.00 C HETATM 11 C10 UNL 1 -3.132 -1.033 0.510 1.00 0.00 C HETATM 12 C11 UNL 1 -1.787 -0.738 -0.088 1.00 0.00 C HETATM 13 C12 UNL 1 -1.490 0.710 -0.346 1.00 0.00 C HETATM 14 S1 UNL 1 -1.480 1.760 1.103 1.00 0.00 S HETATM 15 C13 UNL 1 -2.600 3.167 0.974 1.00 0.00 C HETATM 16 C14 UNL 1 -2.575 4.015 2.220 1.00 0.00 C HETATM 17 C15 UNL 1 -3.473 5.259 2.090 1.00 0.00 C HETATM 18 C16 UNL 1 -2.943 6.092 0.944 1.00 0.00 C HETATM 19 O2 UNL 1 -1.911 6.800 1.071 1.00 0.00 O HETATM 20 O3 UNL 1 -3.628 6.054 -0.246 1.00 0.00 O HETATM 21 C17 UNL 1 -2.515 3.430 3.560 1.00 0.00 C HETATM 22 C18 UNL 1 -1.335 4.183 2.981 1.00 0.00 C HETATM 23 C19 UNL 1 -0.298 0.824 -1.207 1.00 0.00 C HETATM 24 C20 UNL 1 -0.448 1.300 -2.508 1.00 0.00 C HETATM 25 C21 UNL 1 0.623 1.438 -3.371 1.00 0.00 C HETATM 26 C22 UNL 1 1.875 1.101 -2.952 1.00 0.00 C HETATM 27 C23 UNL 1 2.078 0.621 -1.671 1.00 0.00 C HETATM 28 C24 UNL 1 3.394 0.236 -1.213 1.00 0.00 C HETATM 29 C25 UNL 1 3.732 -0.190 -0.035 1.00 0.00 C HETATM 30 C26 UNL 1 5.130 -0.553 0.288 1.00 0.00 C HETATM 31 C27 UNL 1 5.491 -0.976 1.547 1.00 0.00 C HETATM 32 C28 UNL 1 6.811 -1.345 1.816 1.00 0.00 C HETATM 33 C29 UNL 1 7.764 -1.282 0.794 1.00 0.00 C HETATM 34 C30 UNL 1 9.068 -1.647 0.976 1.00 0.00 C HETATM 35 C31 UNL 1 10.000 -1.602 -0.060 1.00 0.00 C HETATM 36 C32 UNL 1 9.604 -1.175 -1.306 1.00 0.00 C HETATM 37 CL1 UNL 1 10.803 -1.141 -2.602 1.00 0.00 CL HETATM 38 C33 UNL 1 8.299 -0.805 -1.498 1.00 0.00 C HETATM 39 C34 UNL 1 7.373 -0.856 -0.453 1.00 0.00 C HETATM 40 N1 UNL 1 6.086 -0.511 -0.654 1.00 0.00 N HETATM 41 C35 UNL 1 0.977 0.498 -0.834 1.00 0.00 C HETATM 42 H1 UNL 1 -3.405 -1.040 -2.382 1.00 0.00 H HETATM 43 H2 UNL 1 -2.526 -2.633 -2.676 1.00 0.00 H HETATM 44 H3 UNL 1 -3.935 -2.170 -3.613 1.00 0.00 H HETATM 45 H4 UNL 1 -5.634 -0.966 -1.791 1.00 0.00 H HETATM 46 H5 UNL 1 -5.864 -1.932 -0.231 1.00 0.00 H HETATM 47 H6 UNL 1 -6.575 -2.473 -1.744 1.00 0.00 H HETATM 48 H7 UNL 1 -5.385 -3.615 -3.073 1.00 0.00 H HETATM 49 H8 UNL 1 -4.224 -5.329 -0.785 1.00 0.00 H HETATM 50 H9 UNL 1 -3.369 -6.280 1.318 1.00 0.00 H HETATM 51 H10 UNL 1 -2.462 -4.807 2.988 1.00 0.00 H HETATM 52 H11 UNL 1 -2.383 -2.374 2.629 1.00 0.00 H HETATM 53 H12 UNL 1 -3.146 -0.561 1.537 1.00 0.00 H HETATM 54 H13 UNL 1 -3.902 -0.552 -0.116 1.00 0.00 H HETATM 55 H14 UNL 1 -0.971 -1.037 0.678 1.00 0.00 H HETATM 56 H15 UNL 1 -1.509 -1.340 -0.956 1.00 0.00 H HETATM 57 H16 UNL 1 -2.357 1.136 -0.989 1.00 0.00 H HETATM 58 H17 UNL 1 -3.640 2.867 0.769 1.00 0.00 H HETATM 59 H18 UNL 1 -2.270 3.782 0.095 1.00 0.00 H HETATM 60 H19 UNL 1 -3.403 5.898 2.976 1.00 0.00 H HETATM 61 H20 UNL 1 -4.524 4.987 1.891 1.00 0.00 H HETATM 62 H21 UNL 1 -3.086 5.973 -1.106 1.00 0.00 H HETATM 63 H22 UNL 1 -2.408 2.337 3.744 1.00 0.00 H HETATM 64 H23 UNL 1 -3.108 3.924 4.387 1.00 0.00 H HETATM 65 H24 UNL 1 -0.412 3.596 2.782 1.00 0.00 H HETATM 66 H25 UNL 1 -1.115 5.172 3.482 1.00 0.00 H HETATM 67 H26 UNL 1 -1.415 1.590 -2.913 1.00 0.00 H HETATM 68 H27 UNL 1 0.478 1.815 -4.394 1.00 0.00 H HETATM 69 H28 UNL 1 2.756 1.183 -3.571 1.00 0.00 H HETATM 70 H29 UNL 1 4.236 0.306 -1.936 1.00 0.00 H HETATM 71 H30 UNL 1 2.981 -0.283 0.730 1.00 0.00 H HETATM 72 H31 UNL 1 4.778 -1.034 2.328 1.00 0.00 H HETATM 73 H32 UNL 1 7.157 -1.678 2.771 1.00 0.00 H HETATM 74 H33 UNL 1 9.364 -1.977 1.952 1.00 0.00 H HETATM 75 H34 UNL 1 11.039 -1.900 0.097 1.00 0.00 H HETATM 76 H35 UNL 1 7.988 -0.469 -2.473 1.00 0.00 H HETATM 77 H36 UNL 1 1.102 0.127 0.188 1.00 0.00 H CONECT 1 2 42 43 44 CONECT 2 3 4 5 CONECT 3 45 46 47 CONECT 4 48 CONECT 5 6 6 10 CONECT 6 7 49 CONECT 7 8 8 50 CONECT 8 9 51 CONECT 9 10 10 52 CONECT 10 11 CONECT 11 12 53 54 CONECT 12 13 55 56 CONECT 13 14 23 57 CONECT 14 15 CONECT 15 16 58 59 CONECT 16 17 21 22 CONECT 17 18 60 61 CONECT 18 19 19 20 CONECT 20 62 CONECT 21 22 63 64 CONECT 22 65 66 CONECT 23 24 24 41 CONECT 24 25 67 CONECT 25 26 26 68 CONECT 26 27 69 CONECT 27 28 41 41 CONECT 28 29 29 70 CONECT 29 30 71 CONECT 30 31 31 40 CONECT 31 32 72 CONECT 32 33 33 73 CONECT 33 34 39 CONECT 34 35 35 74 CONECT 35 36 75 CONECT 36 37 38 38 CONECT 38 39 76 CONECT 39 40 40 CONECT 41 77 END