COMPND HMDB0014669 HETATM 1 C1 UNL 1 7.171 -3.915 -0.602 1.00 0.00 C HETATM 2 O1 UNL 1 6.812 -2.589 -0.999 1.00 0.00 O HETATM 3 C2 UNL 1 5.513 -2.188 -1.043 1.00 0.00 C HETATM 4 O2 UNL 1 4.606 -3.020 -0.721 1.00 0.00 O HETATM 5 C3 UNL 1 5.080 -0.834 -1.442 1.00 0.00 C HETATM 6 C4 UNL 1 6.026 0.030 -1.774 1.00 0.00 C HETATM 7 C5 UNL 1 7.474 -0.308 -1.758 1.00 0.00 C HETATM 8 N1 UNL 1 5.609 1.322 -2.163 1.00 0.00 N HETATM 9 C6 UNL 1 4.232 1.689 -2.204 1.00 0.00 C HETATM 10 C7 UNL 1 3.880 3.104 -2.621 1.00 0.00 C HETATM 11 C8 UNL 1 3.324 0.815 -1.875 1.00 0.00 C HETATM 12 C9 UNL 1 1.914 1.259 -1.939 1.00 0.00 C HETATM 13 O3 UNL 1 1.566 2.398 -2.265 1.00 0.00 O HETATM 14 O4 UNL 1 0.893 0.356 -1.617 1.00 0.00 O HETATM 15 C10 UNL 1 -0.491 0.696 -1.629 1.00 0.00 C HETATM 16 C11 UNL 1 -0.943 1.187 -2.961 1.00 0.00 C HETATM 17 C12 UNL 1 -1.174 -0.690 -1.464 1.00 0.00 C HETATM 18 C13 UNL 1 -0.889 1.491 -0.453 1.00 0.00 C HETATM 19 N2 UNL 1 -2.236 1.878 -0.383 1.00 0.00 N HETATM 20 C14 UNL 1 -2.623 2.879 -1.299 1.00 0.00 C HETATM 21 C15 UNL 1 -2.847 1.993 0.885 1.00 0.00 C HETATM 22 C16 UNL 1 -3.119 0.676 1.595 1.00 0.00 C HETATM 23 C17 UNL 1 -4.071 -0.196 0.843 1.00 0.00 C HETATM 24 C18 UNL 1 -4.264 -1.462 1.583 1.00 0.00 C HETATM 25 C19 UNL 1 -3.899 -1.571 2.892 1.00 0.00 C HETATM 26 C20 UNL 1 -4.082 -2.741 3.589 1.00 0.00 C HETATM 27 C21 UNL 1 -4.635 -3.848 3.017 1.00 0.00 C HETATM 28 C22 UNL 1 -5.017 -3.756 1.672 1.00 0.00 C HETATM 29 C23 UNL 1 -4.831 -2.583 0.978 1.00 0.00 C HETATM 30 C24 UNL 1 -5.415 0.473 0.741 1.00 0.00 C HETATM 31 C25 UNL 1 -5.775 1.025 -0.458 1.00 0.00 C HETATM 32 C26 UNL 1 -6.995 1.654 -0.572 1.00 0.00 C HETATM 33 C27 UNL 1 -7.863 1.732 0.518 1.00 0.00 C HETATM 34 C28 UNL 1 -7.494 1.174 1.722 1.00 0.00 C HETATM 35 C29 UNL 1 -6.264 0.543 1.828 1.00 0.00 C HETATM 36 C30 UNL 1 3.640 -0.540 -1.421 1.00 0.00 C HETATM 37 C31 UNL 1 3.221 -0.664 0.032 1.00 0.00 C HETATM 38 C32 UNL 1 2.190 -1.460 0.449 1.00 0.00 C HETATM 39 C33 UNL 1 1.838 -1.561 1.789 1.00 0.00 C HETATM 40 C34 UNL 1 2.540 -0.846 2.725 1.00 0.00 C HETATM 41 C35 UNL 1 3.594 -0.027 2.330 1.00 0.00 C HETATM 42 N3 UNL 1 4.287 0.696 3.319 1.00 0.00 N1+ HETATM 43 O5 UNL 1 5.226 1.441 2.982 1.00 0.00 O HETATM 44 O6 UNL 1 3.967 0.606 4.641 1.00 0.00 O1- HETATM 45 C36 UNL 1 3.908 0.044 0.991 1.00 0.00 C HETATM 46 H1 UNL 1 7.349 -4.537 -1.480 1.00 0.00 H HETATM 47 H2 UNL 1 8.109 -3.818 -0.016 1.00 0.00 H HETATM 48 H3 UNL 1 6.378 -4.315 0.085 1.00 0.00 H HETATM 49 H4 UNL 1 7.694 -1.096 -2.481 1.00 0.00 H HETATM 50 H5 UNL 1 8.047 0.606 -2.058 1.00 0.00 H HETATM 51 H6 UNL 1 7.860 -0.582 -0.767 1.00 0.00 H HETATM 52 H7 UNL 1 6.325 2.052 -2.439 1.00 0.00 H HETATM 53 H8 UNL 1 3.321 3.138 -3.549 1.00 0.00 H HETATM 54 H9 UNL 1 4.832 3.659 -2.801 1.00 0.00 H HETATM 55 H10 UNL 1 3.405 3.646 -1.781 1.00 0.00 H HETATM 56 H11 UNL 1 -1.916 0.720 -3.236 1.00 0.00 H HETATM 57 H12 UNL 1 -0.196 0.770 -3.722 1.00 0.00 H HETATM 58 H13 UNL 1 -0.887 2.262 -3.117 1.00 0.00 H HETATM 59 H14 UNL 1 -1.233 -0.901 -0.387 1.00 0.00 H HETATM 60 H15 UNL 1 -0.573 -1.427 -1.987 1.00 0.00 H HETATM 61 H16 UNL 1 -2.170 -0.642 -1.970 1.00 0.00 H HETATM 62 H17 UNL 1 -0.193 2.372 -0.277 1.00 0.00 H HETATM 63 H18 UNL 1 -0.683 0.867 0.482 1.00 0.00 H HETATM 64 H19 UNL 1 -3.089 2.497 -2.245 1.00 0.00 H HETATM 65 H20 UNL 1 -3.475 3.520 -0.873 1.00 0.00 H HETATM 66 H21 UNL 1 -1.845 3.649 -1.503 1.00 0.00 H HETATM 67 H22 UNL 1 -2.094 2.501 1.564 1.00 0.00 H HETATM 68 H23 UNL 1 -3.742 2.633 0.949 1.00 0.00 H HETATM 69 H24 UNL 1 -3.634 0.964 2.538 1.00 0.00 H HETATM 70 H25 UNL 1 -2.179 0.167 1.799 1.00 0.00 H HETATM 71 H26 UNL 1 -3.695 -0.458 -0.164 1.00 0.00 H HETATM 72 H27 UNL 1 -3.448 -0.765 3.448 1.00 0.00 H HETATM 73 H28 UNL 1 -3.780 -2.818 4.654 1.00 0.00 H HETATM 74 H29 UNL 1 -4.773 -4.769 3.585 1.00 0.00 H HETATM 75 H30 UNL 1 -5.448 -4.643 1.248 1.00 0.00 H HETATM 76 H31 UNL 1 -5.136 -2.531 -0.079 1.00 0.00 H HETATM 77 H32 UNL 1 -5.132 1.000 -1.339 1.00 0.00 H HETATM 78 H33 UNL 1 -7.296 2.091 -1.515 1.00 0.00 H HETATM 79 H34 UNL 1 -8.834 2.239 0.416 1.00 0.00 H HETATM 80 H35 UNL 1 -8.192 1.253 2.543 1.00 0.00 H HETATM 81 H36 UNL 1 -5.991 0.105 2.781 1.00 0.00 H HETATM 82 H37 UNL 1 3.075 -1.311 -2.004 1.00 0.00 H HETATM 83 H38 UNL 1 1.624 -2.040 -0.287 1.00 0.00 H HETATM 84 H39 UNL 1 1.008 -2.201 2.080 1.00 0.00 H HETATM 85 H40 UNL 1 2.288 -0.906 3.785 1.00 0.00 H HETATM 86 H41 UNL 1 4.737 0.690 0.688 1.00 0.00 H CONECT 1 2 46 47 48 CONECT 2 3 CONECT 3 4 4 5 CONECT 5 6 6 36 CONECT 6 7 8 CONECT 7 49 50 51 CONECT 8 9 52 CONECT 9 10 11 11 CONECT 10 53 54 55 CONECT 11 12 36 CONECT 12 13 13 14 CONECT 14 15 CONECT 15 16 17 18 CONECT 16 56 57 58 CONECT 17 59 60 61 CONECT 18 19 62 63 CONECT 19 20 21 CONECT 20 64 65 66 CONECT 21 22 67 68 CONECT 22 23 69 70 CONECT 23 24 30 71 CONECT 24 25 25 29 CONECT 25 26 72 CONECT 26 27 27 73 CONECT 27 28 74 CONECT 28 29 29 75 CONECT 29 76 CONECT 30 31 31 35 CONECT 31 32 77 CONECT 32 33 33 78 CONECT 33 34 79 CONECT 34 35 35 80 CONECT 35 81 CONECT 36 37 82 CONECT 37 38 38 45 CONECT 38 39 83 CONECT 39 40 40 84 CONECT 40 41 85 CONECT 41 42 45 45 CONECT 42 43 43 44 CONECT 45 86 END