COMPND HMDB0039933 HETATM 1 C1 UNL 1 -9.349 4.360 2.346 1.00 0.00 C HETATM 2 O1 UNL 1 -8.691 5.575 2.622 1.00 0.00 O HETATM 3 C2 UNL 1 -7.410 5.861 2.116 1.00 0.00 C HETATM 4 C3 UNL 1 -6.691 4.982 1.335 1.00 0.00 C HETATM 5 C4 UNL 1 -5.436 5.339 0.862 1.00 0.00 C HETATM 6 C5 UNL 1 -4.618 4.439 0.009 1.00 0.00 C HETATM 7 C6 UNL 1 -4.993 3.271 -0.385 1.00 0.00 C HETATM 8 C7 UNL 1 -4.310 2.295 -1.211 1.00 0.00 C HETATM 9 O2 UNL 1 -3.184 2.572 -1.683 1.00 0.00 O HETATM 10 O3 UNL 1 -4.837 1.081 -1.501 1.00 0.00 O HETATM 11 C8 UNL 1 -4.368 0.023 -2.274 1.00 0.00 C HETATM 12 C9 UNL 1 -3.948 -1.098 -1.294 1.00 0.00 C HETATM 13 O4 UNL 1 -2.642 -1.350 -1.209 1.00 0.00 O HETATM 14 C10 UNL 1 -2.362 -2.719 -1.274 1.00 0.00 C HETATM 15 C11 UNL 1 -1.407 -3.155 -0.279 1.00 0.00 C HETATM 16 O5 UNL 1 -1.372 -2.588 0.963 1.00 0.00 O HETATM 17 C12 UNL 1 -0.065 -2.608 1.448 1.00 0.00 C HETATM 18 C13 UNL 1 0.663 -1.267 1.348 1.00 0.00 C HETATM 19 O6 UNL 1 0.276 -0.384 2.335 1.00 0.00 O HETATM 20 C14 UNL 1 2.123 -1.693 1.657 1.00 0.00 C HETATM 21 O7 UNL 1 3.065 -0.732 1.390 1.00 0.00 O HETATM 22 C15 UNL 1 4.325 -1.061 0.885 1.00 0.00 C HETATM 23 C16 UNL 1 4.741 -2.319 0.614 1.00 0.00 C HETATM 24 C17 UNL 1 6.027 -2.651 0.108 1.00 0.00 C HETATM 25 O8 UNL 1 6.313 -3.964 -0.118 1.00 0.00 O HETATM 26 C18 UNL 1 6.899 -1.643 -0.122 1.00 0.00 C HETATM 27 C19 UNL 1 8.174 -1.854 -0.609 1.00 0.00 C HETATM 28 O9 UNL 1 8.581 -2.991 -0.862 1.00 0.00 O HETATM 29 C20 UNL 1 8.975 -0.725 -0.798 1.00 0.00 C HETATM 30 C21 UNL 1 8.553 0.546 -0.529 1.00 0.00 C HETATM 31 C22 UNL 1 9.404 1.731 -0.736 1.00 0.00 C HETATM 32 C23 UNL 1 10.674 1.626 -1.216 1.00 0.00 C HETATM 33 C24 UNL 1 11.465 2.769 -1.396 1.00 0.00 C HETATM 34 C25 UNL 1 10.943 4.019 -1.078 1.00 0.00 C HETATM 35 O10 UNL 1 11.690 5.171 -1.237 1.00 0.00 O HETATM 36 C26 UNL 1 9.654 4.140 -0.587 1.00 0.00 C HETATM 37 O11 UNL 1 9.154 5.390 -0.270 1.00 0.00 O HETATM 38 C27 UNL 1 7.826 5.489 0.237 1.00 0.00 C HETATM 39 C28 UNL 1 8.909 2.990 -0.428 1.00 0.00 C HETATM 40 O12 UNL 1 7.339 0.686 -0.071 1.00 0.00 O HETATM 41 C29 UNL 1 6.510 -0.338 0.142 1.00 0.00 C HETATM 42 C30 UNL 1 5.248 -0.050 0.636 1.00 0.00 C HETATM 43 O13 UNL 1 2.177 -1.943 3.049 1.00 0.00 O HETATM 44 C31 UNL 1 1.416 -3.039 3.388 1.00 0.00 C HETATM 45 C32 UNL 1 2.089 -4.338 3.266 1.00 0.00 C HETATM 46 O14 UNL 1 1.377 -5.355 3.559 1.00 0.00 O HETATM 47 O15 UNL 1 3.376 -4.589 2.878 1.00 0.00 O HETATM 48 C33 UNL 1 0.030 -3.103 2.837 1.00 0.00 C HETATM 49 O16 UNL 1 -0.852 -2.470 3.717 1.00 0.00 O HETATM 50 O17 UNL 1 -1.525 -4.620 -0.166 1.00 0.00 O HETATM 51 C34 UNL 1 -1.071 -5.137 -1.379 1.00 0.00 C HETATM 52 C35 UNL 1 0.203 -5.850 -1.053 1.00 0.00 C HETATM 53 O18 UNL 1 0.683 -5.919 0.120 1.00 0.00 O HETATM 54 O19 UNL 1 0.890 -6.468 -2.098 1.00 0.00 O HETATM 55 C36 UNL 1 -0.781 -4.171 -2.468 1.00 0.00 C HETATM 56 O20 UNL 1 -0.767 -4.982 -3.669 1.00 0.00 O HETATM 57 C37 UNL 1 -1.909 -3.193 -2.653 1.00 0.00 C HETATM 58 O21 UNL 1 -1.654 -2.189 -3.552 1.00 0.00 O HETATM 59 O22 UNL 1 -4.677 -0.811 -0.151 1.00 0.00 O HETATM 60 C38 UNL 1 -6.034 -1.074 -0.424 1.00 0.00 C HETATM 61 C39 UNL 1 -6.844 -0.228 0.468 1.00 0.00 C HETATM 62 O23 UNL 1 -6.263 0.592 1.269 1.00 0.00 O HETATM 63 O24 UNL 1 -8.225 -0.222 0.537 1.00 0.00 O HETATM 64 C40 UNL 1 -6.454 -1.177 -1.818 1.00 0.00 C HETATM 65 O25 UNL 1 -7.698 -0.517 -1.933 1.00 0.00 O HETATM 66 C41 UNL 1 -5.587 -0.648 -2.928 1.00 0.00 C HETATM 67 O26 UNL 1 -6.200 0.197 -3.802 1.00 0.00 O HETATM 68 C42 UNL 1 -4.949 6.571 1.196 1.00 0.00 C HETATM 69 C43 UNL 1 -5.681 7.476 2.000 1.00 0.00 C HETATM 70 C44 UNL 1 -6.911 7.101 2.452 1.00 0.00 C HETATM 71 O27 UNL 1 -7.675 7.962 3.251 1.00 0.00 O HETATM 72 H1 UNL 1 -8.992 3.557 3.036 1.00 0.00 H HETATM 73 H2 UNL 1 -10.442 4.500 2.578 1.00 0.00 H HETATM 74 H3 UNL 1 -9.298 4.053 1.291 1.00 0.00 H HETATM 75 H4 UNL 1 -7.111 4.040 1.103 1.00 0.00 H HETATM 76 H5 UNL 1 -3.647 4.790 -0.292 1.00 0.00 H HETATM 77 H6 UNL 1 -5.997 2.957 -0.053 1.00 0.00 H HETATM 78 H7 UNL 1 -3.538 0.211 -2.935 1.00 0.00 H HETATM 79 H8 UNL 1 -4.440 -2.095 -1.611 1.00 0.00 H HETATM 80 H9 UNL 1 -3.375 -3.265 -1.085 1.00 0.00 H HETATM 81 H10 UNL 1 -0.333 -3.150 -0.643 1.00 0.00 H HETATM 82 H11 UNL 1 0.573 -3.261 0.769 1.00 0.00 H HETATM 83 H12 UNL 1 0.648 -0.862 0.338 1.00 0.00 H HETATM 84 H13 UNL 1 1.067 -0.091 2.888 1.00 0.00 H HETATM 85 H14 UNL 1 2.310 -2.616 1.110 1.00 0.00 H HETATM 86 H15 UNL 1 4.090 -3.147 0.774 1.00 0.00 H HETATM 87 H16 UNL 1 7.099 -4.398 -0.469 1.00 0.00 H HETATM 88 H17 UNL 1 9.960 -0.875 -1.171 1.00 0.00 H HETATM 89 H18 UNL 1 11.128 0.678 -1.478 1.00 0.00 H HETATM 90 H19 UNL 1 12.458 2.660 -1.788 1.00 0.00 H HETATM 91 H20 UNL 1 12.630 5.133 -1.591 1.00 0.00 H HETATM 92 H21 UNL 1 7.677 4.721 1.044 1.00 0.00 H HETATM 93 H22 UNL 1 7.700 6.513 0.671 1.00 0.00 H HETATM 94 H23 UNL 1 7.060 5.326 -0.522 1.00 0.00 H HETATM 95 H24 UNL 1 7.903 3.030 -0.045 1.00 0.00 H HETATM 96 H25 UNL 1 4.904 0.975 0.850 1.00 0.00 H HETATM 97 H26 UNL 1 1.269 -2.921 4.528 1.00 0.00 H HETATM 98 H27 UNL 1 3.538 -5.180 2.052 1.00 0.00 H HETATM 99 H28 UNL 1 -0.231 -4.211 2.792 1.00 0.00 H HETATM 100 H29 UNL 1 -0.408 -1.807 4.294 1.00 0.00 H HETATM 101 H30 UNL 1 -1.769 -5.905 -1.783 1.00 0.00 H HETATM 102 H31 UNL 1 0.900 -7.489 -2.132 1.00 0.00 H HETATM 103 H32 UNL 1 0.217 -3.724 -2.390 1.00 0.00 H HETATM 104 H33 UNL 1 -1.517 -5.609 -3.665 1.00 0.00 H HETATM 105 H34 UNL 1 -2.774 -3.826 -3.047 1.00 0.00 H HETATM 106 H35 UNL 1 -2.312 -2.257 -4.304 1.00 0.00 H HETATM 107 H36 UNL 1 -6.149 -2.127 0.032 1.00 0.00 H HETATM 108 H37 UNL 1 -8.633 -0.835 1.267 1.00 0.00 H HETATM 109 H38 UNL 1 -6.715 -2.244 -2.115 1.00 0.00 H HETATM 110 H39 UNL 1 -8.068 -0.590 -2.842 1.00 0.00 H HETATM 111 H40 UNL 1 -5.127 -1.498 -3.514 1.00 0.00 H HETATM 112 H41 UNL 1 -6.732 0.862 -3.344 1.00 0.00 H HETATM 113 H42 UNL 1 -3.975 6.854 0.824 1.00 0.00 H HETATM 114 H43 UNL 1 -5.294 8.447 2.265 1.00 0.00 H HETATM 115 H44 UNL 1 -8.593 7.654 3.567 1.00 0.00 H CONECT 1 2 72 73 74 CONECT 2 3 CONECT 3 4 4 70 CONECT 4 5 75 CONECT 5 6 68 68 CONECT 6 7 7 76 CONECT 7 8 77 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 66 78 CONECT 12 13 59 79 CONECT 13 14 CONECT 14 15 57 80 CONECT 15 16 50 81 CONECT 16 17 CONECT 17 18 48 82 CONECT 18 19 20 83 CONECT 19 84 CONECT 20 21 43 85 CONECT 21 22 CONECT 22 23 23 42 CONECT 23 24 86 CONECT 24 25 26 26 CONECT 25 87 CONECT 26 27 41 CONECT 27 28 28 29 CONECT 29 30 30 88 CONECT 30 31 40 CONECT 31 32 32 39 CONECT 32 33 89 CONECT 33 34 34 90 CONECT 34 35 36 CONECT 35 91 CONECT 36 37 39 39 CONECT 37 38 CONECT 38 92 93 94 CONECT 39 95 CONECT 40 41 CONECT 41 42 42 CONECT 42 96 CONECT 43 44 CONECT 44 45 48 97 CONECT 45 46 46 47 CONECT 47 98 CONECT 48 49 99 CONECT 49 100 CONECT 50 51 CONECT 51 52 55 101 CONECT 52 53 53 54 CONECT 54 102 CONECT 55 56 57 103 CONECT 56 104 CONECT 57 58 105 CONECT 58 106 CONECT 59 60 CONECT 60 61 64 107 CONECT 61 62 62 63 CONECT 63 108 CONECT 64 65 66 109 CONECT 65 110 CONECT 66 67 111 CONECT 67 112 CONECT 68 69 113 CONECT 69 70 70 114 CONECT 70 71 CONECT 71 115 END