COMPND HMDB0060520 HETATM 1 N1 UNL 1 8.825 2.833 0.466 1.00 0.00 N HETATM 2 C1 UNL 1 10.137 3.401 0.488 1.00 0.00 C HETATM 3 C2 UNL 1 10.928 3.288 -0.761 1.00 0.00 C HETATM 4 C3 UNL 1 11.197 1.852 -1.172 1.00 0.00 C HETATM 5 C4 UNL 1 10.015 1.075 -1.518 1.00 0.00 C HETATM 6 O1 UNL 1 8.932 1.583 -1.767 1.00 0.00 O HETATM 7 N2 UNL 1 10.070 -0.390 -1.594 1.00 0.00 N HETATM 8 C5 UNL 1 8.822 -1.030 -2.001 1.00 0.00 C HETATM 9 C6 UNL 1 8.792 -2.481 -1.987 1.00 0.00 C HETATM 10 S1 UNL 1 10.052 -3.221 -3.088 1.00 0.00 S HETATM 11 C7 UNL 1 7.812 -0.455 -1.000 1.00 0.00 C HETATM 12 O2 UNL 1 8.098 -0.368 0.217 1.00 0.00 O HETATM 13 N3 UNL 1 6.607 -0.040 -1.565 1.00 0.00 N HETATM 14 C8 UNL 1 5.532 0.605 -0.975 1.00 0.00 C HETATM 15 C9 UNL 1 4.777 0.060 0.090 1.00 0.00 C HETATM 16 O3 UNL 1 3.753 0.825 0.416 1.00 0.00 O HETATM 17 N4 UNL 1 4.869 -1.127 0.881 1.00 0.00 N HETATM 18 C10 UNL 1 3.679 -1.181 1.821 1.00 0.00 C HETATM 19 C11 UNL 1 2.544 -1.309 0.801 1.00 0.00 C HETATM 20 C12 UNL 1 1.850 -2.615 0.795 1.00 0.00 C HETATM 21 C13 UNL 1 0.903 -2.731 2.034 1.00 0.00 C HETATM 22 N5 UNL 1 -0.068 -1.721 1.793 1.00 0.00 N HETATM 23 C14 UNL 1 -1.217 -1.639 2.570 1.00 0.00 C HETATM 24 C15 UNL 1 -2.076 -0.480 1.883 1.00 0.00 C HETATM 25 C16 UNL 1 -2.314 -0.949 0.456 1.00 0.00 C HETATM 26 N6 UNL 1 -3.144 -2.137 0.460 1.00 0.00 N HETATM 27 C17 UNL 1 -4.523 -2.001 0.642 1.00 0.00 C HETATM 28 O4 UNL 1 -5.113 -0.878 0.763 1.00 0.00 O HETATM 29 C18 UNL 1 -5.395 -3.226 0.682 1.00 0.00 C HETATM 30 N7 UNL 1 -6.821 -2.708 0.408 1.00 0.00 N HETATM 31 C19 UNL 1 -7.988 -2.507 0.229 1.00 0.00 C HETATM 32 O5 UNL 1 -8.995 -3.378 0.161 1.00 0.00 O HETATM 33 C20 UNL 1 -8.557 -1.076 0.050 1.00 0.00 C HETATM 34 C21 UNL 1 -9.640 -1.062 1.200 1.00 0.00 C HETATM 35 S2 UNL 1 -8.666 -1.337 2.744 1.00 0.00 S HETATM 36 N8 UNL 1 -9.239 -0.827 -1.164 1.00 0.00 N HETATM 37 C22 UNL 1 -9.244 0.539 -1.537 1.00 0.00 C HETATM 38 O6 UNL 1 -8.675 1.337 -0.614 1.00 0.00 O HETATM 39 C23 UNL 1 -9.705 1.244 -2.670 1.00 0.00 C HETATM 40 C24 UNL 1 -10.908 2.070 -2.546 1.00 0.00 C HETATM 41 C25 UNL 1 -10.995 2.925 -1.328 1.00 0.00 C HETATM 42 N9 UNL 1 -11.056 2.028 -0.163 1.00 0.00 N HETATM 43 C26 UNL 1 -12.208 3.809 -1.374 1.00 0.00 C HETATM 44 O7 UNL 1 -12.326 4.578 -2.342 1.00 0.00 O HETATM 45 O8 UNL 1 -13.093 3.715 -0.357 1.00 0.00 O HETATM 46 C27 UNL 1 10.094 4.719 1.129 1.00 0.00 C HETATM 47 O9 UNL 1 10.995 5.579 1.094 1.00 0.00 O HETATM 48 O10 UNL 1 8.914 5.057 1.863 1.00 0.00 O HETATM 49 H1 UNL 1 8.214 3.528 -0.085 1.00 0.00 H HETATM 50 H2 UNL 1 8.422 2.818 1.461 1.00 0.00 H HETATM 51 H3 UNL 1 10.691 2.750 1.314 1.00 0.00 H HETATM 52 H4 UNL 1 11.925 3.774 -0.629 1.00 0.00 H HETATM 53 H5 UNL 1 10.454 3.850 -1.616 1.00 0.00 H HETATM 54 H6 UNL 1 11.709 1.360 -0.307 1.00 0.00 H HETATM 55 H7 UNL 1 11.944 1.852 -2.011 1.00 0.00 H HETATM 56 H8 UNL 1 10.946 -0.834 -1.370 1.00 0.00 H HETATM 57 H9 UNL 1 8.486 -0.597 -2.988 1.00 0.00 H HETATM 58 H10 UNL 1 8.842 -2.918 -0.952 1.00 0.00 H HETATM 59 H11 UNL 1 7.821 -2.834 -2.395 1.00 0.00 H HETATM 60 H12 UNL 1 10.240 -4.562 -2.623 1.00 0.00 H HETATM 61 H13 UNL 1 6.449 -0.256 -2.643 1.00 0.00 H HETATM 62 H14 UNL 1 5.936 1.650 -0.548 1.00 0.00 H HETATM 63 H15 UNL 1 4.870 1.007 -1.814 1.00 0.00 H HETATM 64 H16 UNL 1 5.584 -1.832 0.854 1.00 0.00 H HETATM 65 H17 UNL 1 3.744 -1.940 2.558 1.00 0.00 H HETATM 66 H18 UNL 1 3.624 -0.176 2.261 1.00 0.00 H HETATM 67 H19 UNL 1 3.022 -1.211 -0.225 1.00 0.00 H HETATM 68 H20 UNL 1 1.854 -0.470 0.964 1.00 0.00 H HETATM 69 H21 UNL 1 2.518 -3.480 0.831 1.00 0.00 H HETATM 70 H22 UNL 1 1.186 -2.704 -0.079 1.00 0.00 H HETATM 71 H23 UNL 1 0.446 -3.722 1.959 1.00 0.00 H HETATM 72 H24 UNL 1 1.458 -2.659 2.957 1.00 0.00 H HETATM 73 H25 UNL 1 0.079 -1.094 1.019 1.00 0.00 H HETATM 74 H26 UNL 1 -1.808 -2.567 2.517 1.00 0.00 H HETATM 75 H27 UNL 1 -1.144 -1.325 3.608 1.00 0.00 H HETATM 76 H28 UNL 1 -2.982 -0.348 2.432 1.00 0.00 H HETATM 77 H29 UNL 1 -1.416 0.379 1.881 1.00 0.00 H HETATM 78 H30 UNL 1 -1.395 -1.031 -0.093 1.00 0.00 H HETATM 79 H31 UNL 1 -2.965 -0.136 -0.016 1.00 0.00 H HETATM 80 H32 UNL 1 -2.676 -3.055 0.332 1.00 0.00 H HETATM 81 H33 UNL 1 -5.112 -3.810 -0.174 1.00 0.00 H HETATM 82 H34 UNL 1 -5.360 -3.700 1.648 1.00 0.00 H HETATM 83 H35 UNL 1 -7.098 -4.105 0.607 1.00 0.00 H HETATM 84 H36 UNL 1 -7.820 -0.352 0.330 1.00 0.00 H HETATM 85 H37 UNL 1 -10.146 -0.120 1.285 1.00 0.00 H HETATM 86 H38 UNL 1 -10.325 -1.902 1.035 1.00 0.00 H HETATM 87 H39 UNL 1 -7.394 -0.723 2.622 1.00 0.00 H HETATM 88 H40 UNL 1 -9.679 -1.590 -1.678 1.00 0.00 H HETATM 89 H41 UNL 1 -8.833 1.972 -3.041 1.00 0.00 H HETATM 90 H42 UNL 1 -9.775 0.619 -3.620 1.00 0.00 H HETATM 91 H43 UNL 1 -10.834 2.832 -3.459 1.00 0.00 H HETATM 92 H44 UNL 1 -11.870 1.502 -2.688 1.00 0.00 H HETATM 93 H45 UNL 1 -10.073 3.513 -1.195 1.00 0.00 H HETATM 94 H46 UNL 1 -11.036 2.552 0.732 1.00 0.00 H HETATM 95 H47 UNL 1 -11.889 1.395 -0.234 1.00 0.00 H HETATM 96 H48 UNL 1 -14.062 3.519 -0.396 1.00 0.00 H HETATM 97 H49 UNL 1 8.999 4.938 2.886 1.00 0.00 H CONECT 1 2 49 50 CONECT 2 3 46 51 CONECT 3 4 52 53 CONECT 4 5 54 55 CONECT 5 6 6 7 CONECT 7 8 56 CONECT 8 9 11 57 CONECT 9 10 58 59 CONECT 10 60 CONECT 11 12 12 13 CONECT 13 14 61 CONECT 14 15 62 63 CONECT 15 16 16 17 CONECT 17 18 64 CONECT 18 19 65 66 CONECT 19 20 67 68 CONECT 20 21 69 70 CONECT 21 22 71 72 CONECT 22 23 73 CONECT 23 24 74 75 CONECT 24 25 76 77 CONECT 25 26 78 79 CONECT 26 27 80 CONECT 27 28 28 29 CONECT 29 30 81 82 CONECT 30 31 83 CONECT 31 32 32 33 CONECT 33 34 36 84 CONECT 34 35 85 86 CONECT 35 87 CONECT 36 37 88 CONECT 37 38 38 39 CONECT 39 40 89 90 CONECT 40 41 91 92 CONECT 41 42 43 93 CONECT 42 94 95 CONECT 43 44 44 45 CONECT 45 96 CONECT 46 47 47 48 CONECT 48 97 END