COMPND HMDB0060315 HETATM 1 C1 UNL 1 19.819 -3.708 -0.486 1.00 0.00 C HETATM 2 C2 UNL 1 19.277 -3.680 0.889 1.00 0.00 C HETATM 3 C3 UNL 1 18.454 -2.510 1.279 1.00 0.00 C HETATM 4 C4 UNL 1 17.201 -2.255 0.552 1.00 0.00 C HETATM 5 C5 UNL 1 17.247 -1.910 -0.895 1.00 0.00 C HETATM 6 C6 UNL 1 17.976 -0.662 -1.176 1.00 0.00 C HETATM 7 C7 UNL 1 17.410 0.343 -1.763 1.00 0.00 C HETATM 8 C8 UNL 1 16.020 0.476 -2.255 1.00 0.00 C HETATM 9 C9 UNL 1 15.321 1.602 -1.574 1.00 0.00 C HETATM 10 C10 UNL 1 14.235 1.521 -0.848 1.00 0.00 C HETATM 11 C11 UNL 1 13.554 0.204 -0.626 1.00 0.00 C HETATM 12 C12 UNL 1 13.532 -0.119 0.826 1.00 0.00 C HETATM 13 C13 UNL 1 12.440 -0.270 1.492 1.00 0.00 C HETATM 14 C14 UNL 1 11.088 -0.149 0.940 1.00 0.00 C HETATM 15 C15 UNL 1 10.338 0.961 1.604 1.00 0.00 C HETATM 16 C16 UNL 1 9.827 2.012 1.009 1.00 0.00 C HETATM 17 C17 UNL 1 9.886 2.292 -0.391 1.00 0.00 C HETATM 18 C18 UNL 1 8.742 2.428 -1.244 1.00 0.00 C HETATM 19 C19 UNL 1 7.480 2.308 -0.999 1.00 0.00 C HETATM 20 C20 UNL 1 6.872 1.983 0.269 1.00 0.00 C HETATM 21 C21 UNL 1 5.996 0.739 0.168 1.00 0.00 C HETATM 22 C22 UNL 1 4.851 0.963 -0.728 1.00 0.00 C HETATM 23 O1 UNL 1 4.670 2.002 -1.318 1.00 0.00 O HETATM 24 C23 UNL 1 3.818 -0.099 -0.970 1.00 0.00 C HETATM 25 C24 UNL 1 3.801 -1.010 0.167 1.00 0.00 C HETATM 26 O2 UNL 1 4.011 -2.213 -0.094 1.00 0.00 O HETATM 27 S1 UNL 1 3.517 -0.535 1.821 1.00 0.00 S HETATM 28 C25 UNL 1 2.998 1.123 2.155 1.00 0.00 C HETATM 29 C26 UNL 1 1.573 1.469 1.877 1.00 0.00 C HETATM 30 N1 UNL 1 1.129 1.320 0.537 1.00 0.00 N HETATM 31 C27 UNL 1 -0.073 1.265 0.126 1.00 0.00 C HETATM 32 O3 UNL 1 -0.384 1.114 -1.233 1.00 0.00 O HETATM 33 C28 UNL 1 -1.217 1.354 1.053 1.00 0.00 C HETATM 34 C29 UNL 1 -2.206 2.453 0.632 1.00 0.00 C HETATM 35 N2 UNL 1 -3.249 2.488 1.569 1.00 0.00 N HETATM 36 C30 UNL 1 -4.332 1.919 1.595 1.00 0.00 C HETATM 37 O4 UNL 1 -5.156 2.196 2.733 1.00 0.00 O HETATM 38 C31 UNL 1 -4.897 0.997 0.620 1.00 0.00 C HETATM 39 O5 UNL 1 -4.154 0.801 -0.529 1.00 0.00 O HETATM 40 C32 UNL 1 -6.297 1.453 0.183 1.00 0.00 C HETATM 41 C33 UNL 1 -7.211 1.508 1.402 1.00 0.00 C HETATM 42 C34 UNL 1 -6.236 2.824 -0.413 1.00 0.00 C HETATM 43 C35 UNL 1 -6.838 0.406 -0.782 1.00 0.00 C HETATM 44 O6 UNL 1 -6.909 -0.811 -0.150 1.00 0.00 O HETATM 45 P1 UNL 1 -7.530 -1.994 -1.163 1.00 0.00 P HETATM 46 O7 UNL 1 -7.885 -1.405 -2.503 1.00 0.00 O HETATM 47 O8 UNL 1 -6.448 -3.274 -1.378 1.00 0.00 O HETATM 48 O9 UNL 1 -8.960 -2.580 -0.463 1.00 0.00 O HETATM 49 P2 UNL 1 -10.324 -2.236 -1.381 1.00 0.00 P HETATM 50 O10 UNL 1 -10.557 -3.312 -2.435 1.00 0.00 O HETATM 51 O11 UNL 1 -10.149 -0.734 -2.102 1.00 0.00 O HETATM 52 O12 UNL 1 -11.698 -2.255 -0.392 1.00 0.00 O HETATM 53 C36 UNL 1 -12.437 -1.105 -0.627 1.00 0.00 C HETATM 54 C37 UNL 1 -13.676 -1.107 0.243 1.00 0.00 C HETATM 55 O13 UNL 1 -14.393 0.091 -0.010 1.00 0.00 O HETATM 56 C38 UNL 1 -15.602 -0.201 0.620 1.00 0.00 C HETATM 57 N3 UNL 1 -16.559 0.847 0.524 1.00 0.00 N HETATM 58 C39 UNL 1 -16.393 2.040 1.150 1.00 0.00 C HETATM 59 N4 UNL 1 -17.435 2.808 0.877 1.00 0.00 N HETATM 60 C40 UNL 1 -18.283 2.129 0.078 1.00 0.00 C HETATM 61 C41 UNL 1 -19.498 2.413 -0.509 1.00 0.00 C HETATM 62 N5 UNL 1 -20.047 3.692 -0.270 1.00 0.00 N HETATM 63 N6 UNL 1 -20.083 1.475 -1.266 1.00 0.00 N HETATM 64 C42 UNL 1 -19.539 0.266 -1.480 1.00 0.00 C HETATM 65 N7 UNL 1 -18.337 -0.002 -0.893 1.00 0.00 N HETATM 66 C43 UNL 1 -17.714 0.890 -0.134 1.00 0.00 C HETATM 67 C44 UNL 1 -16.018 -1.515 0.071 1.00 0.00 C HETATM 68 O14 UNL 1 -16.736 -2.282 0.977 1.00 0.00 O HETATM 69 C45 UNL 1 -14.654 -2.201 -0.127 1.00 0.00 C HETATM 70 O15 UNL 1 -14.559 -3.328 0.675 1.00 0.00 O HETATM 71 P3 UNL 1 -14.400 -4.679 -0.293 1.00 0.00 P HETATM 72 O16 UNL 1 -15.003 -4.471 -1.664 1.00 0.00 O HETATM 73 O17 UNL 1 -12.778 -5.147 -0.384 1.00 0.00 O HETATM 74 O18 UNL 1 -15.211 -5.954 0.509 1.00 0.00 O HETATM 75 H1 UNL 1 19.948 -2.716 -0.909 1.00 0.00 H HETATM 76 H2 UNL 1 20.870 -4.139 -0.446 1.00 0.00 H HETATM 77 H3 UNL 1 19.230 -4.373 -1.174 1.00 0.00 H HETATM 78 H4 UNL 1 18.740 -4.660 1.137 1.00 0.00 H HETATM 79 H5 UNL 1 20.158 -3.693 1.602 1.00 0.00 H HETATM 80 H6 UNL 1 18.191 -2.649 2.376 1.00 0.00 H HETATM 81 H7 UNL 1 19.141 -1.607 1.217 1.00 0.00 H HETATM 82 H8 UNL 1 16.561 -1.476 1.092 1.00 0.00 H HETATM 83 H9 UNL 1 16.543 -3.179 0.665 1.00 0.00 H HETATM 84 H10 UNL 1 17.671 -2.716 -1.523 1.00 0.00 H HETATM 85 H11 UNL 1 16.151 -1.767 -1.188 1.00 0.00 H HETATM 86 H12 UNL 1 19.019 -0.585 -0.869 1.00 0.00 H HETATM 87 H13 UNL 1 18.045 1.243 -1.927 1.00 0.00 H HETATM 88 H14 UNL 1 16.159 0.886 -3.334 1.00 0.00 H HETATM 89 H15 UNL 1 15.458 -0.423 -2.414 1.00 0.00 H HETATM 90 H16 UNL 1 15.754 2.629 -1.682 1.00 0.00 H HETATM 91 H17 UNL 1 13.817 2.439 -0.394 1.00 0.00 H HETATM 92 H18 UNL 1 14.090 -0.615 -1.140 1.00 0.00 H HETATM 93 H19 UNL 1 12.559 0.248 -1.082 1.00 0.00 H HETATM 94 H20 UNL 1 14.532 -0.228 1.338 1.00 0.00 H HETATM 95 H21 UNL 1 12.492 -0.510 2.570 1.00 0.00 H HETATM 96 H22 UNL 1 11.048 -0.208 -0.114 1.00 0.00 H HETATM 97 H23 UNL 1 10.501 -1.084 1.297 1.00 0.00 H HETATM 98 H24 UNL 1 10.203 0.878 2.698 1.00 0.00 H HETATM 99 H25 UNL 1 9.364 2.759 1.682 1.00 0.00 H HETATM 100 H26 UNL 1 10.611 1.536 -0.871 1.00 0.00 H HETATM 101 H27 UNL 1 10.513 3.259 -0.572 1.00 0.00 H HETATM 102 H28 UNL 1 8.988 2.692 -2.341 1.00 0.00 H HETATM 103 H29 UNL 1 6.748 2.473 -1.844 1.00 0.00 H HETATM 104 H30 UNL 1 6.107 2.822 0.468 1.00 0.00 H HETATM 105 H31 UNL 1 7.461 1.967 1.173 1.00 0.00 H HETATM 106 H32 UNL 1 6.630 -0.045 -0.350 1.00 0.00 H HETATM 107 H33 UNL 1 5.773 0.315 1.144 1.00 0.00 H HETATM 108 H34 UNL 1 4.123 -0.633 -1.931 1.00 0.00 H HETATM 109 H35 UNL 1 2.830 0.297 -1.194 1.00 0.00 H HETATM 110 H36 UNL 1 3.295 1.439 3.191 1.00 0.00 H HETATM 111 H37 UNL 1 3.655 1.808 1.507 1.00 0.00 H HETATM 112 H38 UNL 1 0.903 0.924 2.613 1.00 0.00 H HETATM 113 H39 UNL 1 1.419 2.556 2.177 1.00 0.00 H HETATM 114 H40 UNL 1 0.282 0.681 -1.865 1.00 0.00 H HETATM 115 H41 UNL 1 -1.765 0.403 1.192 1.00 0.00 H HETATM 116 H42 UNL 1 -0.861 1.663 2.065 1.00 0.00 H HETATM 117 H43 UNL 1 -2.482 2.348 -0.424 1.00 0.00 H HETATM 118 H44 UNL 1 -1.619 3.409 0.726 1.00 0.00 H HETATM 119 H45 UNL 1 -4.783 1.979 3.658 1.00 0.00 H HETATM 120 H46 UNL 1 -5.050 0.006 1.117 1.00 0.00 H HETATM 121 H47 UNL 1 -4.448 1.338 -1.303 1.00 0.00 H HETATM 122 H48 UNL 1 -6.873 0.749 2.106 1.00 0.00 H HETATM 123 H49 UNL 1 -7.288 2.511 1.835 1.00 0.00 H HETATM 124 H50 UNL 1 -8.247 1.215 1.050 1.00 0.00 H HETATM 125 H51 UNL 1 -6.418 2.747 -1.496 1.00 0.00 H HETATM 126 H52 UNL 1 -7.034 3.492 -0.014 1.00 0.00 H HETATM 127 H53 UNL 1 -5.223 3.259 -0.300 1.00 0.00 H HETATM 128 H54 UNL 1 -6.205 0.383 -1.699 1.00 0.00 H HETATM 129 H55 UNL 1 -7.827 0.776 -1.118 1.00 0.00 H HETATM 130 H56 UNL 1 -6.373 -3.840 -0.570 1.00 0.00 H HETATM 131 H57 UNL 1 -10.171 0.005 -1.463 1.00 0.00 H HETATM 132 H58 UNL 1 -12.692 -1.089 -1.707 1.00 0.00 H HETATM 133 H59 UNL 1 -11.826 -0.238 -0.307 1.00 0.00 H HETATM 134 H60 UNL 1 -13.409 -1.222 1.295 1.00 0.00 H HETATM 135 H61 UNL 1 -15.353 -0.354 1.707 1.00 0.00 H HETATM 136 H62 UNL 1 -15.557 2.333 1.770 1.00 0.00 H HETATM 137 H63 UNL 1 -20.523 3.883 0.623 1.00 0.00 H HETATM 138 H64 UNL 1 -19.969 4.428 -0.988 1.00 0.00 H HETATM 139 H65 UNL 1 -20.072 -0.416 -2.095 1.00 0.00 H HETATM 140 H66 UNL 1 -16.482 -1.474 -0.925 1.00 0.00 H HETATM 141 H67 UNL 1 -16.416 -2.120 1.879 1.00 0.00 H HETATM 142 H68 UNL 1 -14.497 -2.464 -1.178 1.00 0.00 H HETATM 143 H69 UNL 1 -12.509 -5.452 0.521 1.00 0.00 H HETATM 144 H70 UNL 1 -14.627 -6.266 1.259 1.00 0.00 H CONECT 1 2 75 76 77 CONECT 2 3 78 79 CONECT 3 4 80 81 CONECT 4 5 82 83 CONECT 5 6 84 85 CONECT 6 7 7 86 CONECT 7 8 87 CONECT 8 9 88 89 CONECT 9 10 10 90 CONECT 10 11 91 CONECT 11 12 92 93 CONECT 12 13 13 94 CONECT 13 14 95 CONECT 14 15 96 97 CONECT 15 16 16 98 CONECT 16 17 99 CONECT 17 18 100 101 CONECT 18 19 19 102 CONECT 19 20 103 CONECT 20 21 104 105 CONECT 21 22 106 107 CONECT 22 23 23 24 CONECT 24 25 108 109 CONECT 25 26 26 27 CONECT 27 28 CONECT 28 29 110 111 CONECT 29 30 112 113 CONECT 30 31 31 CONECT 31 32 33 CONECT 32 114 CONECT 33 34 115 116 CONECT 34 35 117 118 CONECT 35 36 36 CONECT 36 37 38 CONECT 37 119 CONECT 38 39 40 120 CONECT 39 121 CONECT 40 41 42 43 CONECT 41 122 123 124 CONECT 42 125 126 127 CONECT 43 44 128 129 CONECT 44 45 CONECT 45 46 46 47 48 CONECT 47 130 CONECT 48 49 CONECT 49 50 50 51 52 CONECT 51 131 CONECT 52 53 CONECT 53 54 132 133 CONECT 54 55 69 134 CONECT 55 56 CONECT 56 57 67 135 CONECT 57 58 66 CONECT 58 59 59 136 CONECT 59 60 CONECT 60 61 61 66 CONECT 61 62 63 CONECT 62 137 138 CONECT 63 64 64 CONECT 64 65 139 CONECT 65 66 66 CONECT 67 68 69 140 CONECT 68 141 CONECT 69 70 142 CONECT 70 71 CONECT 71 72 72 73 74 CONECT 73 143 CONECT 74 144 END