COMPND HMDB0006904 HETATM 1 C1 UNL 1 1.584 4.221 0.532 1.00 0.00 C HETATM 2 C2 UNL 1 1.262 3.019 -0.271 1.00 0.00 C HETATM 3 C3 UNL 1 2.207 2.164 -0.501 1.00 0.00 C HETATM 4 N1 UNL 1 1.952 0.832 -0.951 1.00 0.00 N HETATM 5 C4 UNL 1 3.069 0.209 -1.052 1.00 0.00 C HETATM 6 C5 UNL 1 3.337 -1.185 -0.812 1.00 0.00 C HETATM 7 C6 UNL 1 2.486 -2.108 -0.478 1.00 0.00 C HETATM 8 N2 UNL 1 1.124 -1.964 -0.735 1.00 0.00 N HETATM 9 C7 UNL 1 0.519 -2.783 0.151 1.00 0.00 C HETATM 10 C8 UNL 1 -0.650 -2.313 0.873 1.00 0.00 C HETATM 11 C9 UNL 1 -0.557 -2.614 2.333 1.00 0.00 C HETATM 12 C10 UNL 1 -1.694 -1.665 0.369 1.00 0.00 C HETATM 13 C11 UNL 1 -3.097 -1.407 0.833 1.00 0.00 C HETATM 14 C12 UNL 1 -3.723 -1.749 2.058 1.00 0.00 C HETATM 15 C13 UNL 1 -3.904 -3.198 2.444 1.00 0.00 C HETATM 16 C14 UNL 1 -4.729 -3.955 1.469 1.00 0.00 C HETATM 17 O1 UNL 1 -5.978 -3.943 1.635 1.00 0.00 O HETATM 18 O2 UNL 1 -4.206 -4.662 0.403 1.00 0.00 O HETATM 19 C15 UNL 1 -3.331 0.042 0.333 1.00 0.00 C HETATM 20 C16 UNL 1 -3.744 0.946 1.452 1.00 0.00 C HETATM 21 C17 UNL 1 -4.461 0.057 -0.665 1.00 0.00 C HETATM 22 C18 UNL 1 -5.754 -0.451 -0.141 1.00 0.00 C HETATM 23 N3 UNL 1 -6.593 0.375 0.651 1.00 0.00 N HETATM 24 O3 UNL 1 -6.110 -1.650 -0.412 1.00 0.00 O HETATM 25 C19 UNL 1 -2.022 0.469 -0.256 1.00 0.00 C HETATM 26 C20 UNL 1 -1.046 0.570 0.908 1.00 0.00 C HETATM 27 C21 UNL 1 -1.822 1.414 -1.286 1.00 0.00 C HETATM 28 N4 UNL 1 -0.360 1.692 -1.331 1.00 0.00 N HETATM 29 C22 UNL 1 -0.105 2.819 -0.795 1.00 0.00 C HETATM 30 C23 UNL 1 -1.312 3.722 -0.868 1.00 0.00 C HETATM 31 C24 UNL 1 -0.891 4.823 -1.776 1.00 0.00 C HETATM 32 C25 UNL 1 -1.801 4.183 0.450 1.00 0.00 C HETATM 33 C26 UNL 1 -2.985 5.073 0.490 1.00 0.00 C HETATM 34 C27 UNL 1 -2.887 6.373 -0.188 1.00 0.00 C HETATM 35 O4 UNL 1 -3.355 6.622 -1.326 1.00 0.00 O HETATM 36 O5 UNL 1 -2.235 7.468 0.424 1.00 0.00 O HETATM 37 C28 UNL 1 -2.355 2.746 -1.475 1.00 0.00 C HETATM 38 C29 UNL 1 -2.441 3.171 -2.926 1.00 0.00 C HETATM 39 C30 UNL 1 -3.250 2.317 -3.802 1.00 0.00 C HETATM 40 O6 UNL 1 -3.859 1.309 -3.481 1.00 0.00 O HETATM 41 O7 UNL 1 -3.322 2.721 -5.164 1.00 0.00 O HETATM 42 N5 UNL 1 -1.643 -0.920 -0.804 1.00 0.00 N HETATM 43 CO1 UNL 1 -1.367 -1.086 -2.714 1.00 0.00 CO HETATM 44 C31 UNL 1 1.355 -3.997 -0.004 1.00 0.00 C HETATM 45 C32 UNL 1 0.855 -5.265 0.469 1.00 0.00 C HETATM 46 C33 UNL 1 1.324 -4.152 -1.596 1.00 0.00 C HETATM 47 C34 UNL 1 2.111 -5.284 -2.042 1.00 0.00 C HETATM 48 N6 UNL 1 2.110 -5.577 -3.434 1.00 0.00 N HETATM 49 O8 UNL 1 2.785 -6.012 -1.285 1.00 0.00 O HETATM 50 C35 UNL 1 2.690 -3.482 0.220 1.00 0.00 C HETATM 51 C36 UNL 1 3.386 -3.260 1.472 1.00 0.00 C HETATM 52 C37 UNL 1 3.740 -4.404 2.340 1.00 0.00 C HETATM 53 C38 UNL 1 2.719 -5.166 3.016 1.00 0.00 C HETATM 54 O9 UNL 1 1.725 -4.561 3.488 1.00 0.00 O HETATM 55 O10 UNL 1 2.726 -6.544 3.201 1.00 0.00 O HETATM 56 C39 UNL 1 4.034 1.298 -1.471 1.00 0.00 C HETATM 57 C40 UNL 1 3.396 1.861 -2.755 1.00 0.00 C HETATM 58 C41 UNL 1 5.401 0.865 -1.712 1.00 0.00 C HETATM 59 C42 UNL 1 3.733 2.291 -0.395 1.00 0.00 C HETATM 60 C43 UNL 1 4.031 1.902 1.002 1.00 0.00 C HETATM 61 C44 UNL 1 5.496 1.997 1.308 1.00 0.00 C HETATM 62 C45 UNL 1 5.769 1.635 2.740 1.00 0.00 C HETATM 63 O11 UNL 1 4.818 1.314 3.483 1.00 0.00 O HETATM 64 O12 UNL 1 7.074 1.672 3.178 1.00 0.00 O HETATM 65 H1 UNL 1 2.697 4.441 0.453 1.00 0.00 H HETATM 66 H2 UNL 1 1.361 4.109 1.602 1.00 0.00 H HETATM 67 H3 UNL 1 1.122 5.155 0.155 1.00 0.00 H HETATM 68 H4 UNL 1 4.392 -1.516 -0.923 1.00 0.00 H HETATM 69 H5 UNL 1 -1.315 -1.973 2.883 1.00 0.00 H HETATM 70 H6 UNL 1 0.376 -2.277 2.820 1.00 0.00 H HETATM 71 H7 UNL 1 -0.643 -3.658 2.601 1.00 0.00 H HETATM 72 H8 UNL 1 -3.739 -2.074 0.104 1.00 0.00 H HETATM 73 H9 UNL 1 -4.827 -1.445 1.935 1.00 0.00 H HETATM 74 H10 UNL 1 -3.499 -1.121 2.964 1.00 0.00 H HETATM 75 H11 UNL 1 -4.418 -3.249 3.450 1.00 0.00 H HETATM 76 H12 UNL 1 -2.977 -3.735 2.559 1.00 0.00 H HETATM 77 H13 UNL 1 -4.747 -4.635 -0.471 1.00 0.00 H HETATM 78 H14 UNL 1 -4.140 1.934 1.044 1.00 0.00 H HETATM 79 H15 UNL 1 -4.489 0.508 2.152 1.00 0.00 H HETATM 80 H16 UNL 1 -2.935 1.296 2.120 1.00 0.00 H HETATM 81 H17 UNL 1 -4.180 -0.557 -1.530 1.00 0.00 H HETATM 82 H18 UNL 1 -4.719 1.122 -0.952 1.00 0.00 H HETATM 83 H19 UNL 1 -7.261 -0.003 1.324 1.00 0.00 H HETATM 84 H20 UNL 1 -6.516 1.405 0.532 1.00 0.00 H HETATM 85 H21 UNL 1 -0.117 0.037 0.621 1.00 0.00 H HETATM 86 H22 UNL 1 -1.456 0.063 1.813 1.00 0.00 H HETATM 87 H23 UNL 1 -0.722 1.564 1.181 1.00 0.00 H HETATM 88 H24 UNL 1 -1.954 0.892 -2.305 1.00 0.00 H HETATM 89 H25 UNL 1 -1.535 5.127 -2.586 1.00 0.00 H HETATM 90 H26 UNL 1 -0.766 5.756 -1.140 1.00 0.00 H HETATM 91 H27 UNL 1 0.187 4.689 -2.152 1.00 0.00 H HETATM 92 H28 UNL 1 -0.980 4.607 1.103 1.00 0.00 H HETATM 93 H29 UNL 1 -2.115 3.272 1.053 1.00 0.00 H HETATM 94 H30 UNL 1 -3.208 5.338 1.576 1.00 0.00 H HETATM 95 H31 UNL 1 -3.923 4.538 0.184 1.00 0.00 H HETATM 96 H32 UNL 1 -1.474 7.266 1.071 1.00 0.00 H HETATM 97 H33 UNL 1 -3.314 3.025 -1.022 1.00 0.00 H HETATM 98 H34 UNL 1 -1.442 3.271 -3.407 1.00 0.00 H HETATM 99 H35 UNL 1 -3.014 4.168 -2.971 1.00 0.00 H HETATM 100 H36 UNL 1 -4.209 3.205 -5.363 1.00 0.00 H HETATM 101 H37 UNL 1 0.291 -5.332 1.412 1.00 0.00 H HETATM 102 H38 UNL 1 1.665 -6.013 0.586 1.00 0.00 H HETATM 103 H39 UNL 1 0.221 -5.754 -0.360 1.00 0.00 H HETATM 104 H40 UNL 1 0.261 -4.149 -1.855 1.00 0.00 H HETATM 105 H41 UNL 1 1.789 -3.232 -2.002 1.00 0.00 H HETATM 106 H42 UNL 1 2.897 -5.274 -4.025 1.00 0.00 H HETATM 107 H43 UNL 1 1.317 -6.092 -3.837 1.00 0.00 H HETATM 108 H44 UNL 1 3.465 -3.931 -0.504 1.00 0.00 H HETATM 109 H45 UNL 1 4.401 -2.791 1.191 1.00 0.00 H HETATM 110 H46 UNL 1 2.952 -2.398 2.083 1.00 0.00 H HETATM 111 H47 UNL 1 4.316 -5.142 1.696 1.00 0.00 H HETATM 112 H48 UNL 1 4.538 -4.070 3.079 1.00 0.00 H HETATM 113 H49 UNL 1 3.299 -7.104 2.560 1.00 0.00 H HETATM 114 H50 UNL 1 3.919 2.746 -3.117 1.00 0.00 H HETATM 115 H51 UNL 1 3.320 1.051 -3.520 1.00 0.00 H HETATM 116 H52 UNL 1 2.364 2.142 -2.487 1.00 0.00 H HETATM 117 H53 UNL 1 5.510 0.638 -2.832 1.00 0.00 H HETATM 118 H54 UNL 1 5.780 -0.014 -1.156 1.00 0.00 H HETATM 119 H55 UNL 1 6.118 1.694 -1.556 1.00 0.00 H HETATM 120 H56 UNL 1 4.069 3.281 -0.678 1.00 0.00 H HETATM 121 H57 UNL 1 3.529 2.614 1.722 1.00 0.00 H HETATM 122 H58 UNL 1 3.603 0.916 1.291 1.00 0.00 H HETATM 123 H59 UNL 1 5.884 3.026 1.093 1.00 0.00 H HETATM 124 H60 UNL 1 6.122 1.298 0.728 1.00 0.00 H HETATM 125 H61 UNL 1 7.643 2.514 3.189 1.00 0.00 H CONECT 1 2 65 66 67 CONECT 2 3 3 29 CONECT 3 4 59 CONECT 4 5 5 CONECT 5 6 56 CONECT 6 7 7 68 CONECT 7 8 50 CONECT 8 9 9 CONECT 9 10 44 CONECT 10 11 12 12 CONECT 11 69 70 71 CONECT 12 13 42 CONECT 13 14 19 72 CONECT 14 15 73 74 CONECT 15 16 75 76 CONECT 16 17 17 18 CONECT 18 77 CONECT 19 20 21 25 CONECT 20 78 79 80 CONECT 21 22 81 82 CONECT 22 23 24 24 CONECT 23 83 84 CONECT 25 26 27 42 CONECT 26 85 86 87 CONECT 27 28 37 88 CONECT 28 29 29 CONECT 29 30 CONECT 30 31 32 37 CONECT 31 89 90 91 CONECT 32 33 92 93 CONECT 33 34 94 95 CONECT 34 35 35 36 CONECT 36 96 CONECT 37 38 97 CONECT 38 39 98 99 CONECT 39 40 40 41 CONECT 41 100 CONECT 42 43 CONECT 44 45 46 50 CONECT 45 101 102 103 CONECT 46 47 104 105 CONECT 47 48 49 49 CONECT 48 106 107 CONECT 50 51 108 CONECT 51 52 109 110 CONECT 52 53 111 112 CONECT 53 54 54 55 CONECT 55 113 CONECT 56 57 58 59 CONECT 57 114 115 116 CONECT 58 117 118 119 CONECT 59 60 120 CONECT 60 61 121 122 CONECT 61 62 123 124 CONECT 62 63 63 64 CONECT 64 125 END