COMPND HMDB0012431 HETATM 1 C1 UNL 1 16.072 5.573 2.463 1.00 0.00 C HETATM 2 C2 UNL 1 15.079 5.084 3.468 1.00 0.00 C HETATM 3 C3 UNL 1 14.608 3.688 3.033 1.00 0.00 C HETATM 4 C4 UNL 1 13.992 3.862 1.687 1.00 0.00 C HETATM 5 C5 UNL 1 13.471 2.563 1.102 1.00 0.00 C HETATM 6 C6 UNL 1 12.438 1.912 1.896 1.00 0.00 C HETATM 7 C7 UNL 1 11.227 1.701 1.461 1.00 0.00 C HETATM 8 C8 UNL 1 10.816 2.129 0.087 1.00 0.00 C HETATM 9 C9 UNL 1 9.695 3.067 0.281 1.00 0.00 C HETATM 10 C10 UNL 1 8.519 2.916 -0.241 1.00 0.00 C HETATM 11 C11 UNL 1 8.193 1.748 -1.110 1.00 0.00 C HETATM 12 C12 UNL 1 7.080 1.012 -0.502 1.00 0.00 C HETATM 13 C13 UNL 1 5.942 0.838 -1.136 1.00 0.00 C HETATM 14 C14 UNL 1 5.683 1.354 -2.490 1.00 0.00 C HETATM 15 C15 UNL 1 5.351 0.173 -3.360 1.00 0.00 C HETATM 16 C16 UNL 1 4.229 0.089 -4.002 1.00 0.00 C HETATM 17 C17 UNL 1 3.152 1.091 -3.978 1.00 0.00 C HETATM 18 C18 UNL 1 1.897 0.401 -3.506 1.00 0.00 C HETATM 19 C19 UNL 1 2.116 -0.189 -2.117 1.00 0.00 C HETATM 20 C20 UNL 1 0.786 -0.833 -1.805 1.00 0.00 C HETATM 21 O1 UNL 1 -0.148 -0.087 -1.485 1.00 0.00 O HETATM 22 O2 UNL 1 0.617 -2.169 -1.880 1.00 0.00 O HETATM 23 C21 UNL 1 -0.523 -2.885 -1.664 1.00 0.00 C HETATM 24 C22 UNL 1 -1.238 -2.882 -0.391 1.00 0.00 C HETATM 25 C23 UNL 1 -2.566 -3.705 -0.547 1.00 0.00 C HETATM 26 O3 UNL 1 -2.271 -4.980 -0.913 1.00 0.00 O HETATM 27 P1 UNL 1 -3.519 -6.027 -1.165 1.00 0.00 P HETATM 28 O4 UNL 1 -4.449 -5.377 -2.207 1.00 0.00 O HETATM 29 O5 UNL 1 -2.983 -7.465 -1.946 1.00 0.00 O HETATM 30 O6 UNL 1 -4.433 -6.477 0.118 1.00 0.00 O HETATM 31 C24 UNL 1 -3.875 -6.467 1.366 1.00 0.00 C HETATM 32 C25 UNL 1 -4.851 -6.934 2.427 1.00 0.00 C HETATM 33 N1 UNL 1 -4.193 -6.888 3.712 1.00 0.00 N HETATM 34 C26 UNL 1 -5.287 -8.334 2.193 1.00 0.00 C HETATM 35 O7 UNL 1 -5.136 -9.275 3.014 1.00 0.00 O HETATM 36 O8 UNL 1 -5.903 -8.629 0.986 1.00 0.00 O HETATM 37 O9 UNL 1 -1.726 -1.610 -0.016 1.00 0.00 O HETATM 38 C27 UNL 1 -1.668 -1.165 1.294 1.00 0.00 C HETATM 39 O10 UNL 1 -1.123 -1.996 2.105 1.00 0.00 O HETATM 40 C28 UNL 1 -2.175 0.121 1.753 1.00 0.00 C HETATM 41 C29 UNL 1 -2.335 1.208 0.758 1.00 0.00 C HETATM 42 C30 UNL 1 -3.204 1.023 -0.392 1.00 0.00 C HETATM 43 C31 UNL 1 -4.639 0.831 -0.314 1.00 0.00 C HETATM 44 C32 UNL 1 -5.277 -0.309 0.369 1.00 0.00 C HETATM 45 C33 UNL 1 -6.814 -0.100 0.130 1.00 0.00 C HETATM 46 C34 UNL 1 -7.584 -1.204 0.753 1.00 0.00 C HETATM 47 C35 UNL 1 -9.063 -1.172 0.584 1.00 0.00 C HETATM 48 C36 UNL 1 -9.871 -0.099 1.166 1.00 0.00 C HETATM 49 C37 UNL 1 -9.656 1.316 0.808 1.00 0.00 C HETATM 50 C38 UNL 1 -9.752 1.676 -0.631 1.00 0.00 C HETATM 51 C39 UNL 1 -11.060 1.401 -1.300 1.00 0.00 C HETATM 52 C40 UNL 1 -12.227 2.111 -0.676 1.00 0.00 C HETATM 53 C41 UNL 1 -12.000 3.590 -0.697 1.00 0.00 C HETATM 54 C42 UNL 1 -13.238 4.234 -0.068 1.00 0.00 C HETATM 55 H1 UNL 1 16.562 4.764 1.883 1.00 0.00 H HETATM 56 H2 UNL 1 15.611 6.266 1.740 1.00 0.00 H HETATM 57 H3 UNL 1 16.885 6.139 3.008 1.00 0.00 H HETATM 58 H4 UNL 1 14.156 5.732 3.363 1.00 0.00 H HETATM 59 H5 UNL 1 15.447 5.097 4.502 1.00 0.00 H HETATM 60 H6 UNL 1 15.494 3.022 3.057 1.00 0.00 H HETATM 61 H7 UNL 1 13.881 3.312 3.776 1.00 0.00 H HETATM 62 H8 UNL 1 14.758 4.244 0.969 1.00 0.00 H HETATM 63 H9 UNL 1 13.217 4.651 1.751 1.00 0.00 H HETATM 64 H10 UNL 1 14.402 1.870 1.183 1.00 0.00 H HETATM 65 H11 UNL 1 13.344 2.656 0.035 1.00 0.00 H HETATM 66 H12 UNL 1 12.668 1.573 2.926 1.00 0.00 H HETATM 67 H13 UNL 1 10.454 1.214 2.044 1.00 0.00 H HETATM 68 H14 UNL 1 11.592 2.696 -0.460 1.00 0.00 H HETATM 69 H15 UNL 1 10.521 1.210 -0.424 1.00 0.00 H HETATM 70 H16 UNL 1 9.845 3.966 0.910 1.00 0.00 H HETATM 71 H17 UNL 1 7.707 3.676 -0.048 1.00 0.00 H HETATM 72 H18 UNL 1 9.051 1.128 -1.352 1.00 0.00 H HETATM 73 H19 UNL 1 7.862 2.177 -2.102 1.00 0.00 H HETATM 74 H20 UNL 1 7.237 0.617 0.510 1.00 0.00 H HETATM 75 H21 UNL 1 5.123 0.282 -0.648 1.00 0.00 H HETATM 76 H22 UNL 1 6.509 1.851 -3.006 1.00 0.00 H HETATM 77 H23 UNL 1 4.846 2.104 -2.461 1.00 0.00 H HETATM 78 H24 UNL 1 6.144 -0.588 -3.390 1.00 0.00 H HETATM 79 H25 UNL 1 4.059 -0.800 -4.615 1.00 0.00 H HETATM 80 H26 UNL 1 3.286 1.966 -3.349 1.00 0.00 H HETATM 81 H27 UNL 1 2.924 1.416 -5.046 1.00 0.00 H HETATM 82 H28 UNL 1 1.643 -0.399 -4.226 1.00 0.00 H HETATM 83 H29 UNL 1 1.044 1.123 -3.485 1.00 0.00 H HETATM 84 H30 UNL 1 2.370 0.603 -1.390 1.00 0.00 H HETATM 85 H31 UNL 1 2.923 -0.948 -2.117 1.00 0.00 H HETATM 86 H32 UNL 1 -0.315 -3.949 -2.030 1.00 0.00 H HETATM 87 H33 UNL 1 -1.260 -2.542 -2.490 1.00 0.00 H HETATM 88 H34 UNL 1 -0.744 -3.329 0.493 1.00 0.00 H HETATM 89 H35 UNL 1 -3.106 -3.546 0.380 1.00 0.00 H HETATM 90 H36 UNL 1 -3.099 -3.195 -1.370 1.00 0.00 H HETATM 91 H37 UNL 1 -2.295 -7.925 -1.414 1.00 0.00 H HETATM 92 H38 UNL 1 -3.412 -5.541 1.700 1.00 0.00 H HETATM 93 H39 UNL 1 -3.054 -7.244 1.354 1.00 0.00 H HETATM 94 H40 UNL 1 -5.728 -6.267 2.429 1.00 0.00 H HETATM 95 H41 UNL 1 -4.563 -7.636 4.359 1.00 0.00 H HETATM 96 H42 UNL 1 -3.178 -7.096 3.585 1.00 0.00 H HETATM 97 H43 UNL 1 -5.366 -8.625 0.119 1.00 0.00 H HETATM 98 H44 UNL 1 -1.393 0.463 2.541 1.00 0.00 H HETATM 99 H45 UNL 1 -3.124 -0.068 2.342 1.00 0.00 H HETATM 100 H46 UNL 1 -2.556 2.198 1.308 1.00 0.00 H HETATM 101 H47 UNL 1 -1.286 1.438 0.377 1.00 0.00 H HETATM 102 H48 UNL 1 -2.721 0.221 -1.063 1.00 0.00 H HETATM 103 H49 UNL 1 -3.042 1.943 -1.075 1.00 0.00 H HETATM 104 H50 UNL 1 -5.164 1.766 0.107 1.00 0.00 H HETATM 105 H51 UNL 1 -5.033 0.869 -1.395 1.00 0.00 H HETATM 106 H52 UNL 1 -5.095 -1.306 -0.024 1.00 0.00 H HETATM 107 H53 UNL 1 -5.211 -0.315 1.469 1.00 0.00 H HETATM 108 H54 UNL 1 -7.079 0.891 0.451 1.00 0.00 H HETATM 109 H55 UNL 1 -6.900 -0.115 -1.001 1.00 0.00 H HETATM 110 H56 UNL 1 -7.248 -2.180 0.267 1.00 0.00 H HETATM 111 H57 UNL 1 -7.297 -1.326 1.845 1.00 0.00 H HETATM 112 H58 UNL 1 -9.236 -1.281 -0.538 1.00 0.00 H HETATM 113 H59 UNL 1 -9.429 -2.149 1.065 1.00 0.00 H HETATM 114 H60 UNL 1 -10.982 -0.322 1.114 1.00 0.00 H HETATM 115 H61 UNL 1 -9.701 -0.154 2.303 1.00 0.00 H HETATM 116 H62 UNL 1 -10.570 1.863 1.279 1.00 0.00 H HETATM 117 H63 UNL 1 -8.833 1.842 1.291 1.00 0.00 H HETATM 118 H64 UNL 1 -9.557 2.785 -0.696 1.00 0.00 H HETATM 119 H65 UNL 1 -8.914 1.247 -1.243 1.00 0.00 H HETATM 120 H66 UNL 1 -11.322 0.302 -1.270 1.00 0.00 H HETATM 121 H67 UNL 1 -11.000 1.626 -2.408 1.00 0.00 H HETATM 122 H68 UNL 1 -12.333 1.746 0.372 1.00 0.00 H HETATM 123 H69 UNL 1 -13.164 1.838 -1.237 1.00 0.00 H HETATM 124 H70 UNL 1 -11.098 3.916 -0.144 1.00 0.00 H HETATM 125 H71 UNL 1 -11.866 3.952 -1.733 1.00 0.00 H HETATM 126 H72 UNL 1 -12.885 5.168 0.447 1.00 0.00 H HETATM 127 H73 UNL 1 -13.970 4.445 -0.863 1.00 0.00 H HETATM 128 H74 UNL 1 -13.610 3.515 0.696 1.00 0.00 H CONECT 1 2 55 56 57 CONECT 2 3 58 59 CONECT 3 4 60 61 CONECT 4 5 62 63 CONECT 5 6 64 65 CONECT 6 7 7 66 CONECT 7 8 67 CONECT 8 9 68 69 CONECT 9 10 10 70 CONECT 10 11 71 CONECT 11 12 72 73 CONECT 12 13 13 74 CONECT 13 14 75 CONECT 14 15 76 77 CONECT 15 16 16 78 CONECT 16 17 79 CONECT 17 18 80 81 CONECT 18 19 82 83 CONECT 19 20 84 85 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 86 87 CONECT 24 25 37 88 CONECT 25 26 89 90 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 91 CONECT 30 31 CONECT 31 32 92 93 CONECT 32 33 34 94 CONECT 33 95 96 CONECT 34 35 35 36 CONECT 36 97 CONECT 37 38 CONECT 38 39 39 40 CONECT 40 41 98 99 CONECT 41 42 100 101 CONECT 42 43 102 103 CONECT 43 44 104 105 CONECT 44 45 106 107 CONECT 45 46 108 109 CONECT 46 47 110 111 CONECT 47 48 112 113 CONECT 48 49 114 115 CONECT 49 50 116 117 CONECT 50 51 118 119 CONECT 51 52 120 121 CONECT 52 53 122 123 CONECT 53 54 124 125 CONECT 54 126 127 128 END