COMPND HMDB0092998 HETATM 1 C1 UNL 1 13.305 0.755 -0.671 1.00 0.00 C HETATM 2 C2 UNL 1 13.092 1.915 -1.622 1.00 0.00 C HETATM 3 C3 UNL 1 12.103 1.631 -2.701 1.00 0.00 C HETATM 4 C4 UNL 1 10.708 1.276 -2.151 1.00 0.00 C HETATM 5 C5 UNL 1 10.153 2.387 -1.346 1.00 0.00 C HETATM 6 C6 UNL 1 8.816 2.304 -0.769 1.00 0.00 C HETATM 7 C7 UNL 1 8.410 1.302 0.218 1.00 0.00 C HETATM 8 C8 UNL 1 8.426 -0.135 -0.111 1.00 0.00 C HETATM 9 C9 UNL 1 7.918 -0.993 1.065 1.00 0.00 C HETATM 10 C10 UNL 1 6.519 -0.669 1.469 1.00 0.00 C HETATM 11 C11 UNL 1 5.586 -0.893 0.311 1.00 0.00 C HETATM 12 C12 UNL 1 4.139 -0.576 0.693 1.00 0.00 C HETATM 13 C13 UNL 1 3.678 -1.435 1.832 1.00 0.00 C HETATM 14 C14 UNL 1 2.248 -1.170 2.249 1.00 0.00 C HETATM 15 C15 UNL 1 1.254 -1.414 1.162 1.00 0.00 C HETATM 16 C16 UNL 1 -0.135 -1.150 1.681 1.00 0.00 C HETATM 17 C17 UNL 1 -0.345 0.258 2.141 1.00 0.00 C HETATM 18 C18 UNL 1 -1.776 0.418 2.677 1.00 0.00 C HETATM 19 C19 UNL 1 -2.694 0.081 1.570 1.00 0.00 C HETATM 20 O1 UNL 1 -3.177 0.884 0.745 1.00 0.00 O HETATM 21 O2 UNL 1 -3.049 -1.251 1.441 1.00 0.00 O HETATM 22 C20 UNL 1 -3.944 -1.719 0.406 1.00 0.00 C HETATM 23 C21 UNL 1 -4.023 -3.190 0.610 1.00 0.00 C HETATM 24 O3 UNL 1 -2.720 -3.767 0.551 1.00 0.00 O HETATM 25 C22 UNL 1 -4.843 -4.012 -0.324 1.00 0.00 C HETATM 26 O4 UNL 1 -6.145 -3.611 -0.447 1.00 0.00 O HETATM 27 C23 UNL 1 -6.604 -2.526 -1.107 1.00 0.00 C HETATM 28 O5 UNL 1 -5.854 -1.754 -1.722 1.00 0.00 O HETATM 29 C24 UNL 1 -8.069 -2.247 -1.091 1.00 0.00 C HETATM 30 C25 UNL 1 -8.313 -0.951 -1.812 1.00 0.00 C HETATM 31 C26 UNL 1 -9.796 -0.642 -1.813 1.00 0.00 C HETATM 32 C27 UNL 1 -10.343 -0.532 -0.424 1.00 0.00 C HETATM 33 C28 UNL 1 -9.680 0.536 0.398 1.00 0.00 C HETATM 34 C29 UNL 1 -9.824 1.906 -0.186 1.00 0.00 C HETATM 35 C30 UNL 1 -11.287 2.275 -0.295 1.00 0.00 C HETATM 36 C31 UNL 1 -11.411 3.668 -0.889 1.00 0.00 C HETATM 37 C32 UNL 1 -12.905 3.955 -0.960 1.00 0.00 C HETATM 38 H1 UNL 1 12.535 0.794 0.154 1.00 0.00 H HETATM 39 H2 UNL 1 14.280 0.853 -0.151 1.00 0.00 H HETATM 40 H3 UNL 1 13.315 -0.215 -1.199 1.00 0.00 H HETATM 41 H4 UNL 1 14.097 2.063 -2.116 1.00 0.00 H HETATM 42 H5 UNL 1 12.860 2.843 -1.095 1.00 0.00 H HETATM 43 H6 UNL 1 12.052 2.488 -3.376 1.00 0.00 H HETATM 44 H7 UNL 1 12.468 0.723 -3.264 1.00 0.00 H HETATM 45 H8 UNL 1 10.893 0.386 -1.545 1.00 0.00 H HETATM 46 H9 UNL 1 10.066 0.994 -3.008 1.00 0.00 H HETATM 47 H10 UNL 1 10.923 2.742 -0.570 1.00 0.00 H HETATM 48 H11 UNL 1 10.148 3.295 -2.048 1.00 0.00 H HETATM 49 H12 UNL 1 8.049 2.344 -1.639 1.00 0.00 H HETATM 50 H13 UNL 1 8.610 3.353 -0.320 1.00 0.00 H HETATM 51 H14 UNL 1 8.920 1.442 1.220 1.00 0.00 H HETATM 52 H15 UNL 1 7.321 1.540 0.499 1.00 0.00 H HETATM 53 H16 UNL 1 9.462 -0.567 -0.262 1.00 0.00 H HETATM 54 H17 UNL 1 7.776 -0.370 -0.963 1.00 0.00 H HETATM 55 H18 UNL 1 8.004 -2.044 0.685 1.00 0.00 H HETATM 56 H19 UNL 1 8.620 -0.929 1.930 1.00 0.00 H HETATM 57 H20 UNL 1 6.471 0.365 1.858 1.00 0.00 H HETATM 58 H21 UNL 1 6.241 -1.364 2.304 1.00 0.00 H HETATM 59 H22 UNL 1 5.839 -0.143 -0.477 1.00 0.00 H HETATM 60 H23 UNL 1 5.684 -1.903 -0.117 1.00 0.00 H HETATM 61 H24 UNL 1 3.513 -0.769 -0.194 1.00 0.00 H HETATM 62 H25 UNL 1 4.121 0.484 1.004 1.00 0.00 H HETATM 63 H26 UNL 1 4.284 -1.249 2.765 1.00 0.00 H HETATM 64 H27 UNL 1 3.818 -2.512 1.567 1.00 0.00 H HETATM 65 H28 UNL 1 2.219 -0.105 2.607 1.00 0.00 H HETATM 66 H29 UNL 1 2.050 -1.782 3.136 1.00 0.00 H HETATM 67 H30 UNL 1 1.316 -2.488 0.873 1.00 0.00 H HETATM 68 H31 UNL 1 1.399 -0.753 0.282 1.00 0.00 H HETATM 69 H32 UNL 1 -0.348 -1.855 2.535 1.00 0.00 H HETATM 70 H33 UNL 1 -0.818 -1.409 0.819 1.00 0.00 H HETATM 71 H34 UNL 1 0.385 0.632 2.861 1.00 0.00 H HETATM 72 H35 UNL 1 -0.319 0.903 1.221 1.00 0.00 H HETATM 73 H36 UNL 1 -1.952 -0.295 3.505 1.00 0.00 H HETATM 74 H37 UNL 1 -1.896 1.467 3.023 1.00 0.00 H HETATM 75 H38 UNL 1 -3.469 -1.412 -0.530 1.00 0.00 H HETATM 76 H39 UNL 1 -4.922 -1.210 0.556 1.00 0.00 H HETATM 77 H40 UNL 1 -4.317 -3.357 1.682 1.00 0.00 H HETATM 78 H41 UNL 1 -2.787 -4.624 0.999 1.00 0.00 H HETATM 79 H42 UNL 1 -4.311 -4.043 -1.332 1.00 0.00 H HETATM 80 H43 UNL 1 -4.852 -5.089 0.066 1.00 0.00 H HETATM 81 H44 UNL 1 -8.633 -3.050 -1.640 1.00 0.00 H HETATM 82 H45 UNL 1 -8.349 -2.229 -0.016 1.00 0.00 H HETATM 83 H46 UNL 1 -7.971 -1.097 -2.856 1.00 0.00 H HETATM 84 H47 UNL 1 -7.714 -0.128 -1.381 1.00 0.00 H HETATM 85 H48 UNL 1 -10.287 -1.529 -2.288 1.00 0.00 H HETATM 86 H49 UNL 1 -10.002 0.225 -2.444 1.00 0.00 H HETATM 87 H50 UNL 1 -10.227 -1.504 0.086 1.00 0.00 H HETATM 88 H51 UNL 1 -11.441 -0.373 -0.514 1.00 0.00 H HETATM 89 H52 UNL 1 -8.590 0.318 0.464 1.00 0.00 H HETATM 90 H53 UNL 1 -10.098 0.499 1.420 1.00 0.00 H HETATM 91 H54 UNL 1 -9.345 2.627 0.511 1.00 0.00 H HETATM 92 H55 UNL 1 -9.310 2.007 -1.159 1.00 0.00 H HETATM 93 H56 UNL 1 -11.835 1.584 -0.949 1.00 0.00 H HETATM 94 H57 UNL 1 -11.697 2.345 0.736 1.00 0.00 H HETATM 95 H58 UNL 1 -10.941 3.733 -1.883 1.00 0.00 H HETATM 96 H59 UNL 1 -10.985 4.436 -0.205 1.00 0.00 H HETATM 97 H60 UNL 1 -13.381 3.016 -1.329 1.00 0.00 H HETATM 98 H61 UNL 1 -13.152 4.827 -1.566 1.00 0.00 H HETATM 99 H62 UNL 1 -13.207 4.151 0.107 1.00 0.00 H CONECT 1 2 38 39 40 CONECT 2 3 41 42 CONECT 3 4 43 44 CONECT 4 5 45 46 CONECT 5 6 47 48 CONECT 6 7 49 50 CONECT 7 8 51 52 CONECT 8 9 53 54 CONECT 9 10 55 56 CONECT 10 11 57 58 CONECT 11 12 59 60 CONECT 12 13 61 62 CONECT 13 14 63 64 CONECT 14 15 65 66 CONECT 15 16 67 68 CONECT 16 17 69 70 CONECT 17 18 71 72 CONECT 18 19 73 74 CONECT 19 20 20 21 CONECT 21 22 CONECT 22 23 75 76 CONECT 23 24 25 77 CONECT 24 78 CONECT 25 26 79 80 CONECT 26 27 CONECT 27 28 28 29 CONECT 29 30 81 82 CONECT 30 31 83 84 CONECT 31 32 85 86 CONECT 32 33 87 88 CONECT 33 34 89 90 CONECT 34 35 91 92 CONECT 35 36 93 94 CONECT 36 37 95 96 CONECT 37 97 98 99 END