COMPND HMDB0013019 HETATM 1 C1 UNL 1 5.805 -2.223 0.827 1.00 0.00 C HETATM 2 C2 UNL 1 4.356 -1.988 0.431 1.00 0.00 C HETATM 3 C3 UNL 1 3.889 -3.364 -0.072 1.00 0.00 C HETATM 4 C4 UNL 1 4.230 -1.011 -0.727 1.00 0.00 C HETATM 5 N1 UNL 1 2.826 -0.755 -1.052 1.00 0.00 N HETATM 6 C5 UNL 1 1.672 -1.201 -0.441 1.00 0.00 C HETATM 7 O1 UNL 1 1.617 -1.944 0.559 1.00 0.00 O HETATM 8 C6 UNL 1 0.343 -0.764 -0.998 1.00 0.00 C HETATM 9 C7 UNL 1 0.502 0.710 -1.443 1.00 0.00 C HETATM 10 N2 UNL 1 -0.659 -0.830 0.021 1.00 0.00 N HETATM 11 C8 UNL 1 -2.048 -1.083 -0.185 1.00 0.00 C HETATM 12 O2 UNL 1 -2.442 -1.271 -1.339 1.00 0.00 O HETATM 13 C9 UNL 1 -2.984 -1.106 0.960 1.00 0.00 C HETATM 14 C10 UNL 1 -2.857 -2.406 1.715 1.00 0.00 C HETATM 15 C11 UNL 1 -3.182 -3.610 0.984 1.00 0.00 C HETATM 16 C12 UNL 1 -4.451 -4.215 1.067 1.00 0.00 C HETATM 17 N3 UNL 1 -4.467 -5.279 0.262 1.00 0.00 N HETATM 18 C13 UNL 1 -3.294 -5.425 -0.353 1.00 0.00 C HETATM 19 C14 UNL 1 -2.824 -6.370 -1.266 1.00 0.00 C HETATM 20 C15 UNL 1 -1.537 -6.286 -1.738 1.00 0.00 C HETATM 21 C16 UNL 1 -0.731 -5.255 -1.293 1.00 0.00 C HETATM 22 C17 UNL 1 -1.217 -4.329 -0.390 1.00 0.00 C HETATM 23 C18 UNL 1 -2.496 -4.378 0.105 1.00 0.00 C HETATM 24 N4 UNL 1 -4.325 -0.988 0.398 1.00 0.00 N HETATM 25 C19 UNL 1 -5.162 0.119 0.663 1.00 0.00 C HETATM 26 O3 UNL 1 -4.701 1.008 1.408 1.00 0.00 O HETATM 27 C20 UNL 1 -6.521 0.284 0.124 1.00 0.00 C HETATM 28 C21 UNL 1 -7.281 -0.983 0.290 1.00 0.00 C HETATM 29 C22 UNL 1 -7.443 -1.447 1.681 1.00 0.00 C HETATM 30 C23 UNL 1 -7.062 -0.935 2.889 1.00 0.00 C HETATM 31 N5 UNL 1 -7.444 -1.755 3.913 1.00 0.00 N HETATM 32 C24 UNL 1 -8.071 -2.794 3.341 1.00 0.00 C HETATM 33 N6 UNL 1 -8.077 -2.622 2.012 1.00 0.00 N HETATM 34 N7 UNL 1 -7.209 1.479 0.558 1.00 0.00 N HETATM 35 C25 UNL 1 -7.817 2.389 -0.329 1.00 0.00 C HETATM 36 O4 UNL 1 -7.712 2.064 -1.575 1.00 0.00 O HETATM 37 C26 UNL 1 -8.534 3.612 0.044 1.00 0.00 C HETATM 38 C27 UNL 1 -7.713 4.755 0.546 1.00 0.00 C HETATM 39 C28 UNL 1 -6.915 4.537 1.747 1.00 0.00 C HETATM 40 N8 UNL 1 -7.310 5.028 2.878 1.00 0.00 N HETATM 41 O5 UNL 1 -5.725 3.819 1.764 1.00 0.00 O HETATM 42 N9 UNL 1 -9.284 4.064 -1.155 1.00 0.00 N HETATM 43 C29 UNL 1 -8.654 4.505 -2.332 1.00 0.00 C HETATM 44 O6 UNL 1 -7.415 4.535 -2.417 1.00 0.00 O HETATM 45 C30 UNL 1 -9.471 4.938 -3.483 1.00 0.00 C HETATM 46 N10 UNL 1 -8.620 5.359 -4.595 1.00 0.00 N HETATM 47 C31 UNL 1 4.853 0.282 -0.539 1.00 0.00 C HETATM 48 O7 UNL 1 4.123 1.367 -0.551 1.00 0.00 O HETATM 49 N11 UNL 1 6.233 0.575 -0.328 1.00 0.00 N HETATM 50 C32 UNL 1 6.674 1.949 -0.140 1.00 0.00 C HETATM 51 C33 UNL 1 8.091 2.129 0.081 1.00 0.00 C HETATM 52 O8 UNL 1 8.465 3.356 0.253 1.00 0.00 O HETATM 53 N12 UNL 1 9.074 1.136 0.128 1.00 0.00 N HETATM 54 C34 UNL 1 10.461 1.520 0.368 1.00 0.00 C HETATM 55 C35 UNL 1 11.289 1.206 -0.842 1.00 0.00 C HETATM 56 C36 UNL 1 12.705 1.564 -0.719 1.00 0.00 C HETATM 57 C37 UNL 1 13.263 2.800 -1.064 1.00 0.00 C HETATM 58 N13 UNL 1 14.576 2.773 -0.826 1.00 0.00 N HETATM 59 C38 UNL 1 14.839 1.555 -0.345 1.00 0.00 C HETATM 60 N14 UNL 1 13.722 0.826 -0.278 1.00 0.00 N HETATM 61 C39 UNL 1 10.900 0.759 1.582 1.00 0.00 C HETATM 62 N15 UNL 1 11.849 -0.088 1.427 1.00 0.00 N HETATM 63 O9 UNL 1 10.294 0.981 2.790 1.00 0.00 O HETATM 64 H1 UNL 1 6.220 -1.439 1.479 1.00 0.00 H HETATM 65 H2 UNL 1 5.838 -3.165 1.457 1.00 0.00 H HETATM 66 H3 UNL 1 6.464 -2.393 -0.024 1.00 0.00 H HETATM 67 H4 UNL 1 3.779 -1.711 1.291 1.00 0.00 H HETATM 68 H5 UNL 1 3.308 -3.259 -0.992 1.00 0.00 H HETATM 69 H6 UNL 1 3.368 -3.932 0.698 1.00 0.00 H HETATM 70 H7 UNL 1 4.804 -3.988 -0.332 1.00 0.00 H HETATM 71 H8 UNL 1 4.602 -1.610 -1.607 1.00 0.00 H HETATM 72 H9 UNL 1 2.722 -0.116 -1.901 1.00 0.00 H HETATM 73 H10 UNL 1 0.081 -1.302 -1.922 1.00 0.00 H HETATM 74 H11 UNL 1 0.963 0.670 -2.458 1.00 0.00 H HETATM 75 H12 UNL 1 1.126 1.233 -0.712 1.00 0.00 H HETATM 76 H13 UNL 1 -0.516 1.189 -1.515 1.00 0.00 H HETATM 77 H14 UNL 1 -0.356 -0.680 1.024 1.00 0.00 H HETATM 78 H15 UNL 1 -2.757 -0.231 1.593 1.00 0.00 H HETATM 79 H16 UNL 1 -3.460 -2.279 2.662 1.00 0.00 H HETATM 80 H17 UNL 1 -1.803 -2.508 2.122 1.00 0.00 H HETATM 81 H18 UNL 1 -5.290 -3.901 1.670 1.00 0.00 H HETATM 82 H19 UNL 1 -5.286 -5.943 0.109 1.00 0.00 H HETATM 83 H20 UNL 1 -3.499 -7.149 -1.574 1.00 0.00 H HETATM 84 H21 UNL 1 -1.162 -7.020 -2.452 1.00 0.00 H HETATM 85 H22 UNL 1 0.279 -5.214 -1.687 1.00 0.00 H HETATM 86 H23 UNL 1 -0.576 -3.546 -0.044 1.00 0.00 H HETATM 87 H24 UNL 1 -4.666 -1.741 -0.213 1.00 0.00 H HETATM 88 H25 UNL 1 -6.390 0.363 -1.027 1.00 0.00 H HETATM 89 H26 UNL 1 -6.684 -1.778 -0.251 1.00 0.00 H HETATM 90 H27 UNL 1 -8.280 -0.968 -0.207 1.00 0.00 H HETATM 91 H28 UNL 1 -6.537 -0.023 3.061 1.00 0.00 H HETATM 92 H29 UNL 1 -7.266 -1.574 4.929 1.00 0.00 H HETATM 93 H30 UNL 1 -8.479 -3.602 3.928 1.00 0.00 H HETATM 94 H31 UNL 1 -7.264 1.661 1.575 1.00 0.00 H HETATM 95 H32 UNL 1 -9.304 3.391 0.811 1.00 0.00 H HETATM 96 H33 UNL 1 -8.369 5.668 0.739 1.00 0.00 H HETATM 97 H34 UNL 1 -6.970 5.091 -0.251 1.00 0.00 H HETATM 98 H35 UNL 1 -6.741 4.878 3.759 1.00 0.00 H HETATM 99 H36 UNL 1 -4.880 4.267 2.124 1.00 0.00 H HETATM 100 H37 UNL 1 -10.333 4.056 -1.125 1.00 0.00 H HETATM 101 H38 UNL 1 -10.037 4.038 -3.860 1.00 0.00 H HETATM 102 H39 UNL 1 -10.230 5.697 -3.219 1.00 0.00 H HETATM 103 H40 UNL 1 -8.398 4.541 -5.164 1.00 0.00 H HETATM 104 H41 UNL 1 -7.722 5.673 -4.120 1.00 0.00 H HETATM 105 H42 UNL 1 6.935 -0.161 -0.320 1.00 0.00 H HETATM 106 H43 UNL 1 6.095 2.325 0.747 1.00 0.00 H HETATM 107 H44 UNL 1 6.300 2.565 -1.009 1.00 0.00 H HETATM 108 H45 UNL 1 8.859 0.134 -0.002 1.00 0.00 H HETATM 109 H46 UNL 1 10.504 2.599 0.541 1.00 0.00 H HETATM 110 H47 UNL 1 11.156 0.117 -1.101 1.00 0.00 H HETATM 111 H48 UNL 1 10.831 1.764 -1.689 1.00 0.00 H HETATM 112 H49 UNL 1 12.648 3.609 -1.460 1.00 0.00 H HETATM 113 H50 UNL 1 15.225 3.555 -0.994 1.00 0.00 H HETATM 114 H51 UNL 1 15.833 1.241 -0.059 1.00 0.00 H HETATM 115 H52 UNL 1 12.175 -0.635 2.267 1.00 0.00 H HETATM 116 H53 UNL 1 10.141 0.259 3.462 1.00 0.00 H CONECT 1 2 64 65 66 CONECT 2 3 4 67 CONECT 3 68 69 70 CONECT 4 5 47 71 CONECT 5 6 72 CONECT 6 7 7 8 CONECT 8 9 10 73 CONECT 9 74 75 76 CONECT 10 11 77 CONECT 11 12 12 13 CONECT 13 14 24 78 CONECT 14 15 79 80 CONECT 15 16 16 23 CONECT 16 17 81 CONECT 17 18 82 CONECT 18 19 19 23 CONECT 19 20 83 CONECT 20 21 21 84 CONECT 21 22 85 CONECT 22 23 23 86 CONECT 24 25 87 CONECT 25 26 26 27 CONECT 27 28 34 88 CONECT 28 29 89 90 CONECT 29 30 30 33 CONECT 30 31 91 CONECT 31 32 92 CONECT 32 33 33 93 CONECT 34 35 94 CONECT 35 36 36 37 CONECT 37 38 42 95 CONECT 38 39 96 97 CONECT 39 40 40 41 CONECT 40 98 CONECT 41 99 CONECT 42 43 100 CONECT 43 44 44 45 CONECT 45 46 101 102 CONECT 46 103 104 CONECT 47 48 48 49 CONECT 49 50 105 CONECT 50 51 106 107 CONECT 51 52 52 53 CONECT 53 54 108 CONECT 54 55 61 109 CONECT 55 56 110 111 CONECT 56 57 57 60 CONECT 57 58 112 CONECT 58 59 113 CONECT 59 60 60 114 CONECT 61 62 62 63 CONECT 62 115 CONECT 63 116 END