COMPND HMDB0014262 HETATM 1 C1 UNL 1 -5.507 -2.956 1.604 1.00 0.00 C HETATM 2 C2 UNL 1 -5.143 -1.527 1.172 1.00 0.00 C HETATM 3 O1 UNL 1 -5.219 -0.794 2.354 1.00 0.00 O HETATM 4 C3 UNL 1 -3.803 -1.500 0.545 1.00 0.00 C HETATM 5 N1 UNL 1 -3.293 -0.213 0.147 1.00 0.00 N HETATM 6 C4 UNL 1 -3.859 1.036 0.040 1.00 0.00 C HETATM 7 O2 UNL 1 -4.108 1.417 -1.190 1.00 0.00 O HETATM 8 C5 UNL 1 -4.247 2.048 1.025 1.00 0.00 C HETATM 9 C6 UNL 1 -5.701 2.408 0.954 1.00 0.00 C HETATM 10 C7 UNL 1 -6.212 2.922 -0.328 1.00 0.00 C HETATM 11 C8 UNL 1 -5.598 4.174 -0.867 1.00 0.00 C HETATM 12 C9 UNL 1 -6.255 4.543 -2.218 1.00 0.00 C HETATM 13 N2 UNL 1 -7.675 4.750 -2.052 1.00 0.00 N HETATM 14 N3 UNL 1 -3.427 3.230 1.098 1.00 0.00 N HETATM 15 C10 UNL 1 -2.031 3.332 1.110 1.00 0.00 C HETATM 16 O3 UNL 1 -1.508 4.065 2.020 1.00 0.00 O HETATM 17 C11 UNL 1 -1.065 2.688 0.186 1.00 0.00 C HETATM 18 C12 UNL 1 -0.336 3.667 -0.693 1.00 0.00 C HETATM 19 C13 UNL 1 -1.200 4.477 -1.569 1.00 0.00 C HETATM 20 C14 UNL 1 -1.536 4.136 -2.883 1.00 0.00 C HETATM 21 N4 UNL 1 -2.373 5.060 -3.382 1.00 0.00 N HETATM 22 C15 UNL 1 -2.609 6.001 -2.459 1.00 0.00 C HETATM 23 C16 UNL 1 -3.380 7.137 -2.511 1.00 0.00 C HETATM 24 C17 UNL 1 -3.455 7.984 -1.408 1.00 0.00 C HETATM 25 C18 UNL 1 -2.744 7.646 -0.292 1.00 0.00 C HETATM 26 C19 UNL 1 -1.972 6.495 -0.258 1.00 0.00 C HETATM 27 C20 UNL 1 -1.882 5.642 -1.332 1.00 0.00 C HETATM 28 N5 UNL 1 -0.179 1.791 0.916 1.00 0.00 N HETATM 29 C21 UNL 1 1.161 1.881 1.217 1.00 0.00 C HETATM 30 O4 UNL 1 1.413 2.227 2.447 1.00 0.00 O HETATM 31 C22 UNL 1 2.384 1.662 0.439 1.00 0.00 C HETATM 32 C23 UNL 1 3.185 2.941 0.216 1.00 0.00 C HETATM 33 C24 UNL 1 3.614 3.564 1.464 1.00 0.00 C HETATM 34 C25 UNL 1 4.812 3.191 2.037 1.00 0.00 C HETATM 35 C26 UNL 1 5.263 3.755 3.207 1.00 0.00 C HETATM 36 C27 UNL 1 4.487 4.719 3.815 1.00 0.00 C HETATM 37 C28 UNL 1 3.292 5.089 3.240 1.00 0.00 C HETATM 38 C29 UNL 1 2.841 4.523 2.068 1.00 0.00 C HETATM 39 N6 UNL 1 2.253 0.970 -0.806 1.00 0.00 N HETATM 40 C30 UNL 1 2.288 -0.454 -0.976 1.00 0.00 C HETATM 41 O5 UNL 1 1.586 -0.880 -1.934 1.00 0.00 O HETATM 42 C31 UNL 1 3.040 -1.400 -0.157 1.00 0.00 C HETATM 43 N7 UNL 1 4.452 -1.171 -0.065 1.00 0.00 N HETATM 44 C32 UNL 1 5.459 -2.169 -0.143 1.00 0.00 C HETATM 45 O6 UNL 1 5.098 -3.358 -0.301 1.00 0.00 O HETATM 46 C33 UNL 1 6.897 -1.855 -0.044 1.00 0.00 C HETATM 47 N8 UNL 1 7.180 -0.451 -0.092 1.00 0.00 N HETATM 48 C34 UNL 1 7.731 -2.573 -1.080 1.00 0.00 C HETATM 49 C35 UNL 1 9.164 -2.221 -0.955 1.00 0.00 C HETATM 50 C36 UNL 1 10.047 -2.877 -0.132 1.00 0.00 C HETATM 51 C37 UNL 1 11.385 -2.508 -0.060 1.00 0.00 C HETATM 52 C38 UNL 1 11.877 -1.478 -0.803 1.00 0.00 C HETATM 53 C39 UNL 1 11.016 -0.799 -1.639 1.00 0.00 C HETATM 54 C40 UNL 1 9.694 -1.165 -1.710 1.00 0.00 C HETATM 55 C41 UNL 1 2.408 -1.573 1.218 1.00 0.00 C HETATM 56 S1 UNL 1 1.948 -3.328 1.512 1.00 0.00 S HETATM 57 S2 UNL 1 0.856 -3.952 -0.237 1.00 0.00 S HETATM 58 C42 UNL 1 -0.776 -3.125 -0.149 1.00 0.00 C HETATM 59 C43 UNL 1 -1.816 -3.856 -0.977 1.00 0.00 C HETATM 60 C44 UNL 1 -2.351 -5.036 -0.281 1.00 0.00 C HETATM 61 O7 UNL 1 -3.460 -5.067 0.296 1.00 0.00 O HETATM 62 N9 UNL 1 -1.575 -6.232 -0.259 1.00 0.00 N HETATM 63 C45 UNL 1 -2.061 -7.427 0.413 1.00 0.00 C HETATM 64 C46 UNL 1 -1.052 -8.131 1.239 1.00 0.00 C HETATM 65 O8 UNL 1 -1.646 -9.246 1.833 1.00 0.00 O HETATM 66 C47 UNL 1 -2.674 -8.343 -0.628 1.00 0.00 C HETATM 67 C48 UNL 1 -3.371 -9.534 0.012 1.00 0.00 C HETATM 68 O9 UNL 1 -3.715 -7.571 -1.206 1.00 0.00 O HETATM 69 N10 UNL 1 -2.804 -2.909 -1.388 1.00 0.00 N HETATM 70 C49 UNL 1 -3.863 -2.331 -0.709 1.00 0.00 C HETATM 71 O10 UNL 1 -5.043 -2.504 -1.184 1.00 0.00 O HETATM 72 H1 UNL 1 -4.702 -3.334 2.269 1.00 0.00 H HETATM 73 H2 UNL 1 -5.745 -3.582 0.746 1.00 0.00 H HETATM 74 H3 UNL 1 -6.455 -2.882 2.215 1.00 0.00 H HETATM 75 H4 UNL 1 -5.963 -1.255 0.471 1.00 0.00 H HETATM 76 H5 UNL 1 -4.508 -1.052 2.991 1.00 0.00 H HETATM 77 H6 UNL 1 -3.087 -2.010 1.246 1.00 0.00 H HETATM 78 H7 UNL 1 -2.249 -0.270 -0.151 1.00 0.00 H HETATM 79 H8 UNL 1 -4.123 1.585 2.066 1.00 0.00 H HETATM 80 H9 UNL 1 -5.973 3.151 1.753 1.00 0.00 H HETATM 81 H10 UNL 1 -6.305 1.496 1.247 1.00 0.00 H HETATM 82 H11 UNL 1 -6.318 2.126 -1.120 1.00 0.00 H HETATM 83 H12 UNL 1 -7.302 3.193 -0.137 1.00 0.00 H HETATM 84 H13 UNL 1 -4.528 4.109 -1.122 1.00 0.00 H HETATM 85 H14 UNL 1 -5.766 4.993 -0.141 1.00 0.00 H HETATM 86 H15 UNL 1 -5.721 5.438 -2.572 1.00 0.00 H HETATM 87 H16 UNL 1 -5.995 3.707 -2.897 1.00 0.00 H HETATM 88 H17 UNL 1 -7.895 5.675 -2.525 1.00 0.00 H HETATM 89 H18 UNL 1 -7.961 4.889 -1.060 1.00 0.00 H HETATM 90 H19 UNL 1 -3.971 4.140 1.165 1.00 0.00 H HETATM 91 H20 UNL 1 -1.586 2.004 -0.538 1.00 0.00 H HETATM 92 H21 UNL 1 0.199 4.380 -0.020 1.00 0.00 H HETATM 93 H22 UNL 1 0.462 3.160 -1.281 1.00 0.00 H HETATM 94 H23 UNL 1 -1.159 3.264 -3.378 1.00 0.00 H HETATM 95 H24 UNL 1 -2.766 5.016 -4.363 1.00 0.00 H HETATM 96 H25 UNL 1 -3.931 7.392 -3.383 1.00 0.00 H HETATM 97 H26 UNL 1 -4.075 8.868 -1.486 1.00 0.00 H HETATM 98 H27 UNL 1 -2.814 8.317 0.558 1.00 0.00 H HETATM 99 H28 UNL 1 -1.409 6.259 0.612 1.00 0.00 H HETATM 100 H29 UNL 1 -0.721 0.920 1.288 1.00 0.00 H HETATM 101 H30 UNL 1 3.014 0.979 1.126 1.00 0.00 H HETATM 102 H31 UNL 1 2.622 3.616 -0.448 1.00 0.00 H HETATM 103 H32 UNL 1 4.122 2.693 -0.361 1.00 0.00 H HETATM 104 H33 UNL 1 5.410 2.416 1.530 1.00 0.00 H HETATM 105 H34 UNL 1 6.224 3.409 3.604 1.00 0.00 H HETATM 106 H35 UNL 1 4.830 5.174 4.740 1.00 0.00 H HETATM 107 H36 UNL 1 2.667 5.859 3.720 1.00 0.00 H HETATM 108 H37 UNL 1 1.881 4.826 1.622 1.00 0.00 H HETATM 109 H38 UNL 1 2.129 1.575 -1.678 1.00 0.00 H HETATM 110 H39 UNL 1 2.940 -2.423 -0.620 1.00 0.00 H HETATM 111 H40 UNL 1 4.761 -0.159 0.066 1.00 0.00 H HETATM 112 H41 UNL 1 7.319 -2.209 0.946 1.00 0.00 H HETATM 113 H42 UNL 1 7.043 -0.070 -1.048 1.00 0.00 H HETATM 114 H43 UNL 1 6.756 0.101 0.674 1.00 0.00 H HETATM 115 H44 UNL 1 7.653 -3.694 -0.963 1.00 0.00 H HETATM 116 H45 UNL 1 7.419 -2.333 -2.116 1.00 0.00 H HETATM 117 H46 UNL 1 9.718 -3.690 0.473 1.00 0.00 H HETATM 118 H47 UNL 1 12.071 -3.045 0.604 1.00 0.00 H HETATM 119 H48 UNL 1 12.923 -1.144 -0.785 1.00 0.00 H HETATM 120 H49 UNL 1 11.402 0.023 -2.230 1.00 0.00 H HETATM 121 H50 UNL 1 9.013 -0.630 -2.369 1.00 0.00 H HETATM 122 H51 UNL 1 1.492 -0.961 1.237 1.00 0.00 H HETATM 123 H52 UNL 1 3.071 -1.284 2.029 1.00 0.00 H HETATM 124 H53 UNL 1 -1.042 -3.092 0.926 1.00 0.00 H HETATM 125 H54 UNL 1 -0.684 -2.073 -0.491 1.00 0.00 H HETATM 126 H55 UNL 1 -1.260 -4.256 -1.868 1.00 0.00 H HETATM 127 H56 UNL 1 -0.656 -6.227 -0.741 1.00 0.00 H HETATM 128 H57 UNL 1 -2.918 -7.111 1.054 1.00 0.00 H HETATM 129 H58 UNL 1 -0.180 -8.502 0.667 1.00 0.00 H HETATM 130 H59 UNL 1 -0.673 -7.518 2.091 1.00 0.00 H HETATM 131 H60 UNL 1 -0.968 -9.980 1.930 1.00 0.00 H HETATM 132 H61 UNL 1 -1.966 -8.718 -1.374 1.00 0.00 H HETATM 133 H62 UNL 1 -2.700 -10.398 0.143 1.00 0.00 H HETATM 134 H63 UNL 1 -4.248 -9.813 -0.637 1.00 0.00 H HETATM 135 H64 UNL 1 -3.821 -9.200 0.968 1.00 0.00 H HETATM 136 H65 UNL 1 -4.603 -7.896 -0.937 1.00 0.00 H HETATM 137 H66 UNL 1 -2.704 -2.601 -2.426 1.00 0.00 H CONECT 1 2 72 73 74 CONECT 2 3 4 75 CONECT 3 76 CONECT 4 5 70 77 CONECT 5 6 78 CONECT 6 7 7 8 CONECT 8 9 14 79 CONECT 9 10 80 81 CONECT 10 11 82 83 CONECT 11 12 84 85 CONECT 12 13 86 87 CONECT 13 88 89 CONECT 14 15 90 CONECT 15 16 16 17 CONECT 17 18 28 91 CONECT 18 19 92 93 CONECT 19 20 20 27 CONECT 20 21 94 CONECT 21 22 95 CONECT 22 23 23 27 CONECT 23 24 96 CONECT 24 25 25 97 CONECT 25 26 98 CONECT 26 27 27 99 CONECT 28 29 100 CONECT 29 30 30 31 CONECT 31 32 39 101 CONECT 32 33 102 103 CONECT 33 34 34 38 CONECT 34 35 104 CONECT 35 36 36 105 CONECT 36 37 106 CONECT 37 38 38 107 CONECT 38 108 CONECT 39 40 109 CONECT 40 41 41 42 CONECT 42 43 55 110 CONECT 43 44 111 CONECT 44 45 45 46 CONECT 46 47 48 112 CONECT 47 113 114 CONECT 48 49 115 116 CONECT 49 50 50 54 CONECT 50 51 117 CONECT 51 52 52 118 CONECT 52 53 119 CONECT 53 54 54 120 CONECT 54 121 CONECT 55 56 122 123 CONECT 56 57 CONECT 57 58 CONECT 58 59 124 125 CONECT 59 60 69 126 CONECT 60 61 61 62 CONECT 62 63 127 CONECT 63 64 66 128 CONECT 64 65 129 130 CONECT 65 131 CONECT 66 67 68 132 CONECT 67 133 134 135 CONECT 68 136 CONECT 69 70 137 CONECT 70 71 71 END