COMPND HMDB0299155 HETATM 1 C1 UNL 1 -16.944 0.231 2.286 1.00 0.00 C HETATM 2 C2 UNL 1 -16.785 0.729 0.874 1.00 0.00 C HETATM 3 C3 UNL 1 -15.729 -0.100 0.157 1.00 0.00 C HETATM 4 C4 UNL 1 -14.406 0.068 0.838 1.00 0.00 C HETATM 5 C5 UNL 1 -13.315 -0.766 0.173 1.00 0.00 C HETATM 6 C6 UNL 1 -13.145 -0.371 -1.217 1.00 0.00 C HETATM 7 C7 UNL 1 -12.051 0.108 -1.764 1.00 0.00 C HETATM 8 C8 UNL 1 -10.822 0.296 -0.953 1.00 0.00 C HETATM 9 C9 UNL 1 -10.464 1.727 -1.073 1.00 0.00 C HETATM 10 C10 UNL 1 -9.381 2.153 -1.609 1.00 0.00 C HETATM 11 C11 UNL 1 -8.279 1.429 -2.213 1.00 0.00 C HETATM 12 C12 UNL 1 -8.273 0.003 -2.331 1.00 0.00 C HETATM 13 C13 UNL 1 -7.342 -0.746 -1.689 1.00 0.00 C HETATM 14 C14 UNL 1 -6.331 -0.267 -0.882 1.00 0.00 C HETATM 15 C15 UNL 1 -5.401 0.113 -0.145 1.00 0.00 C HETATM 16 C16 UNL 1 -4.367 0.529 0.675 1.00 0.00 C HETATM 17 O1 UNL 1 -4.172 -0.368 1.784 1.00 0.00 O HETATM 18 C17 UNL 1 -3.050 0.643 -0.084 1.00 0.00 C HETATM 19 C18 UNL 1 -1.942 1.144 0.741 1.00 0.00 C HETATM 20 C19 UNL 1 -1.485 0.449 1.939 1.00 0.00 C HETATM 21 C20 UNL 1 -0.932 -0.899 1.835 1.00 0.00 C HETATM 22 O2 UNL 1 -1.559 -1.857 1.371 1.00 0.00 O HETATM 23 O3 UNL 1 0.335 -1.115 2.271 1.00 0.00 O HETATM 24 C21 UNL 1 1.112 -2.229 2.319 1.00 0.00 C HETATM 25 C22 UNL 1 1.255 -2.856 0.926 1.00 0.00 C HETATM 26 O4 UNL 1 2.224 -3.836 1.049 1.00 0.00 O HETATM 27 C23 UNL 1 1.465 -1.869 -0.145 1.00 0.00 C HETATM 28 O5 UNL 1 2.603 -1.025 0.085 1.00 0.00 O HETATM 29 C24 UNL 1 2.876 -0.032 -0.880 1.00 0.00 C HETATM 30 O6 UNL 1 2.068 -0.035 -1.881 1.00 0.00 O HETATM 31 C25 UNL 1 3.931 0.957 -0.848 1.00 0.00 C HETATM 32 C26 UNL 1 5.146 0.536 -1.583 1.00 0.00 C HETATM 33 C27 UNL 1 5.883 -0.650 -1.072 1.00 0.00 C HETATM 34 C28 UNL 1 6.315 -0.352 0.355 1.00 0.00 C HETATM 35 C29 UNL 1 7.168 -1.411 0.971 1.00 0.00 C HETATM 36 C30 UNL 1 8.467 -1.600 0.188 1.00 0.00 C HETATM 37 C31 UNL 1 9.208 -0.310 0.161 1.00 0.00 C HETATM 38 C32 UNL 1 10.511 -0.368 -0.563 1.00 0.00 C HETATM 39 C33 UNL 1 11.510 -1.319 0.006 1.00 0.00 C HETATM 40 C34 UNL 1 12.811 -1.294 -0.779 1.00 0.00 C HETATM 41 C35 UNL 1 13.403 0.098 -0.778 1.00 0.00 C HETATM 42 C36 UNL 1 13.690 0.567 0.624 1.00 0.00 C HETATM 43 C37 UNL 1 14.262 1.952 0.638 1.00 0.00 C HETATM 44 C38 UNL 1 15.545 2.096 -0.112 1.00 0.00 C HETATM 45 C39 UNL 1 13.212 2.982 0.226 1.00 0.00 C HETATM 46 H1 UNL 1 -17.824 0.767 2.718 1.00 0.00 H HETATM 47 H2 UNL 1 -16.039 0.404 2.904 1.00 0.00 H HETATM 48 H3 UNL 1 -17.215 -0.858 2.307 1.00 0.00 H HETATM 49 H4 UNL 1 -17.702 0.651 0.284 1.00 0.00 H HETATM 50 H5 UNL 1 -16.389 1.774 0.920 1.00 0.00 H HETATM 51 H6 UNL 1 -15.633 0.191 -0.903 1.00 0.00 H HETATM 52 H7 UNL 1 -16.063 -1.164 0.268 1.00 0.00 H HETATM 53 H8 UNL 1 -14.389 -0.198 1.901 1.00 0.00 H HETATM 54 H9 UNL 1 -14.035 1.137 0.739 1.00 0.00 H HETATM 55 H10 UNL 1 -13.755 -1.835 0.138 1.00 0.00 H HETATM 56 H11 UNL 1 -12.481 -0.774 0.847 1.00 0.00 H HETATM 57 H12 UNL 1 -14.025 -0.483 -1.901 1.00 0.00 H HETATM 58 H13 UNL 1 -12.029 0.375 -2.855 1.00 0.00 H HETATM 59 H14 UNL 1 -11.156 0.168 0.164 1.00 0.00 H HETATM 60 H15 UNL 1 -10.065 -0.445 -1.029 1.00 0.00 H HETATM 61 H16 UNL 1 -11.205 2.470 -0.658 1.00 0.00 H HETATM 62 H17 UNL 1 -9.292 3.296 -1.600 1.00 0.00 H HETATM 63 H18 UNL 1 -7.320 1.852 -1.797 1.00 0.00 H HETATM 64 H19 UNL 1 -8.150 1.863 -3.326 1.00 0.00 H HETATM 65 H20 UNL 1 -9.002 -0.528 -2.982 1.00 0.00 H HETATM 66 H21 UNL 1 -7.516 -1.832 -1.911 1.00 0.00 H HETATM 67 H22 UNL 1 -5.875 -1.555 -0.620 1.00 0.00 H HETATM 68 H23 UNL 1 -5.778 1.409 -0.473 1.00 0.00 H HETATM 69 H24 UNL 1 -4.552 1.499 1.229 1.00 0.00 H HETATM 70 H25 UNL 1 -4.891 -0.156 2.461 1.00 0.00 H HETATM 71 H26 UNL 1 -2.873 -0.283 -0.666 1.00 0.00 H HETATM 72 H27 UNL 1 -3.252 1.431 -0.873 1.00 0.00 H HETATM 73 H28 UNL 1 -1.035 1.242 0.048 1.00 0.00 H HETATM 74 H29 UNL 1 -2.213 2.203 1.043 1.00 0.00 H HETATM 75 H30 UNL 1 -2.261 0.398 2.766 1.00 0.00 H HETATM 76 H31 UNL 1 -0.720 1.150 2.430 1.00 0.00 H HETATM 77 H32 UNL 1 0.596 -2.998 2.975 1.00 0.00 H HETATM 78 H33 UNL 1 2.136 -2.059 2.748 1.00 0.00 H HETATM 79 H34 UNL 1 0.276 -3.386 0.731 1.00 0.00 H HETATM 80 H35 UNL 1 2.987 -3.562 0.449 1.00 0.00 H HETATM 81 H36 UNL 1 0.562 -1.214 -0.269 1.00 0.00 H HETATM 82 H37 UNL 1 1.690 -2.410 -1.096 1.00 0.00 H HETATM 83 H38 UNL 1 3.535 1.879 -1.371 1.00 0.00 H HETATM 84 H39 UNL 1 4.141 1.350 0.189 1.00 0.00 H HETATM 85 H40 UNL 1 4.811 0.271 -2.630 1.00 0.00 H HETATM 86 H41 UNL 1 5.863 1.377 -1.755 1.00 0.00 H HETATM 87 H42 UNL 1 6.761 -0.807 -1.724 1.00 0.00 H HETATM 88 H43 UNL 1 5.307 -1.586 -1.069 1.00 0.00 H HETATM 89 H44 UNL 1 6.733 0.663 0.375 1.00 0.00 H HETATM 90 H45 UNL 1 5.336 -0.385 0.946 1.00 0.00 H HETATM 91 H46 UNL 1 6.631 -2.357 1.054 1.00 0.00 H HETATM 92 H47 UNL 1 7.497 -1.024 1.979 1.00 0.00 H HETATM 93 H48 UNL 1 9.069 -2.321 0.810 1.00 0.00 H HETATM 94 H49 UNL 1 8.311 -2.078 -0.784 1.00 0.00 H HETATM 95 H50 UNL 1 9.439 -0.078 1.244 1.00 0.00 H HETATM 96 H51 UNL 1 8.599 0.563 -0.167 1.00 0.00 H HETATM 97 H52 UNL 1 10.935 0.670 -0.548 1.00 0.00 H HETATM 98 H53 UNL 1 10.381 -0.620 -1.653 1.00 0.00 H HETATM 99 H54 UNL 1 11.725 -1.106 1.058 1.00 0.00 H HETATM 100 H55 UNL 1 11.135 -2.381 -0.047 1.00 0.00 H HETATM 101 H56 UNL 1 12.602 -1.532 -1.859 1.00 0.00 H HETATM 102 H57 UNL 1 13.513 -1.992 -0.337 1.00 0.00 H HETATM 103 H58 UNL 1 14.381 -0.019 -1.322 1.00 0.00 H HETATM 104 H59 UNL 1 12.784 0.827 -1.316 1.00 0.00 H HETATM 105 H60 UNL 1 14.412 -0.095 1.151 1.00 0.00 H HETATM 106 H61 UNL 1 12.715 0.628 1.190 1.00 0.00 H HETATM 107 H62 UNL 1 14.467 2.179 1.721 1.00 0.00 H HETATM 108 H63 UNL 1 15.713 3.200 -0.300 1.00 0.00 H HETATM 109 H64 UNL 1 15.567 1.568 -1.084 1.00 0.00 H HETATM 110 H65 UNL 1 16.382 1.775 0.537 1.00 0.00 H HETATM 111 H66 UNL 1 13.471 3.300 -0.821 1.00 0.00 H HETATM 112 H67 UNL 1 13.257 3.883 0.885 1.00 0.00 H HETATM 113 H68 UNL 1 12.192 2.570 0.269 1.00 0.00 H CONECT 1 2 46 47 48 CONECT 2 3 49 50 CONECT 3 4 51 52 CONECT 4 5 53 54 CONECT 5 6 55 56 CONECT 6 7 7 57 CONECT 7 8 58 CONECT 8 9 59 60 CONECT 9 10 10 61 CONECT 10 11 62 CONECT 11 12 63 64 CONECT 12 13 13 65 CONECT 13 14 66 CONECT 14 15 15 67 CONECT 15 16 68 CONECT 16 17 18 69 CONECT 17 70 CONECT 18 19 71 72 CONECT 19 20 73 74 CONECT 20 21 75 76 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 77 78 CONECT 25 26 27 79 CONECT 26 80 CONECT 27 28 81 82 CONECT 28 29 CONECT 29 30 30 31 CONECT 31 32 83 84 CONECT 32 33 85 86 CONECT 33 34 87 88 CONECT 34 35 89 90 CONECT 35 36 91 92 CONECT 36 37 93 94 CONECT 37 38 95 96 CONECT 38 39 97 98 CONECT 39 40 99 100 CONECT 40 41 101 102 CONECT 41 42 103 104 CONECT 42 43 105 106 CONECT 43 44 45 107 CONECT 44 108 109 110 CONECT 45 111 112 113 END