COMPND HMDB0039203 HETATM 1 O1 UNL 1 2.177 1.320 2.266 1.00 0.00 O HETATM 2 C1 UNL 1 2.817 1.800 1.248 1.00 0.00 C HETATM 3 O2 UNL 1 2.160 2.385 0.279 1.00 0.00 O HETATM 4 C2 UNL 1 1.256 2.472 -0.683 1.00 0.00 C HETATM 5 C3 UNL 1 0.503 1.285 -1.162 1.00 0.00 C HETATM 6 O3 UNL 1 -0.855 1.600 -1.084 1.00 0.00 O HETATM 7 C4 UNL 1 0.866 -0.029 -0.510 1.00 0.00 C HETATM 8 C5 UNL 1 0.176 -1.220 -1.150 1.00 0.00 C HETATM 9 O4 UNL 1 0.668 -2.353 -0.582 1.00 0.00 O HETATM 10 C6 UNL 1 1.491 -3.303 -0.258 1.00 0.00 C HETATM 11 O5 UNL 1 2.769 -3.103 0.065 1.00 0.00 O HETATM 12 C7 UNL 1 1.275 -4.760 -0.156 1.00 0.00 C HETATM 13 C8 UNL 1 2.291 -5.681 -0.466 1.00 0.00 C HETATM 14 C9 UNL 1 2.177 -7.037 -0.317 1.00 0.00 C HETATM 15 O6 UNL 1 3.225 -7.907 -0.642 1.00 0.00 O HETATM 16 C10 UNL 1 0.982 -7.579 0.173 1.00 0.00 C HETATM 17 O7 UNL 1 0.880 -8.947 0.320 1.00 0.00 O HETATM 18 C11 UNL 1 -0.062 -6.736 0.497 1.00 0.00 C HETATM 19 O8 UNL 1 -1.270 -7.189 0.982 1.00 0.00 O HETATM 20 C12 UNL 1 0.105 -5.405 0.329 1.00 0.00 C HETATM 21 C13 UNL 1 -1.085 -4.516 0.627 1.00 0.00 C HETATM 22 C14 UNL 1 -1.542 -4.605 1.892 1.00 0.00 C HETATM 23 O9 UNL 1 -1.230 -5.667 2.705 1.00 0.00 O HETATM 24 C15 UNL 1 -2.355 -3.551 2.337 1.00 0.00 C HETATM 25 O10 UNL 1 -2.812 -3.674 3.625 1.00 0.00 O HETATM 26 C16 UNL 1 -2.631 -2.510 1.501 1.00 0.00 C HETATM 27 O11 UNL 1 -3.424 -1.473 1.952 1.00 0.00 O HETATM 28 C17 UNL 1 -2.130 -2.467 0.193 1.00 0.00 C HETATM 29 C18 UNL 1 -1.342 -3.482 -0.316 1.00 0.00 C HETATM 30 C19 UNL 1 -0.959 -3.477 -1.685 1.00 0.00 C HETATM 31 O12 UNL 1 -0.322 -4.167 -2.547 1.00 0.00 O HETATM 32 O13 UNL 1 -1.473 -2.301 -2.362 1.00 0.00 O HETATM 33 C20 UNL 1 -1.249 -1.088 -1.526 1.00 0.00 C HETATM 34 C21 UNL 1 -2.318 -1.117 -0.518 1.00 0.00 C HETATM 35 C22 UNL 1 -3.683 -0.890 -0.828 1.00 0.00 C HETATM 36 C23 UNL 1 -4.520 -1.682 -1.608 1.00 0.00 C HETATM 37 O14 UNL 1 -3.957 -2.836 -2.118 1.00 0.00 O HETATM 38 C24 UNL 1 -5.838 -1.361 -1.872 1.00 0.00 C HETATM 39 C25 UNL 1 -6.383 -0.210 -1.354 1.00 0.00 C HETATM 40 O15 UNL 1 -7.699 0.105 -1.621 1.00 0.00 O HETATM 41 C26 UNL 1 -5.605 0.604 -0.580 1.00 0.00 C HETATM 42 C27 UNL 1 -4.303 0.288 -0.320 1.00 0.00 C HETATM 43 O16 UNL 1 -3.557 1.151 0.466 1.00 0.00 O HETATM 44 C28 UNL 1 -4.120 2.202 1.239 1.00 0.00 C HETATM 45 C29 UNL 1 -3.507 3.522 0.978 1.00 0.00 C HETATM 46 C30 UNL 1 -2.137 3.671 1.243 1.00 0.00 C HETATM 47 C31 UNL 1 -1.456 4.836 1.037 1.00 0.00 C HETATM 48 C32 UNL 1 -2.138 5.930 0.544 1.00 0.00 C HETATM 49 O17 UNL 1 -1.450 7.134 0.329 1.00 0.00 O HETATM 50 C33 UNL 1 -3.491 5.799 0.278 1.00 0.00 C HETATM 51 O18 UNL 1 -4.187 6.885 -0.216 1.00 0.00 O HETATM 52 C34 UNL 1 -4.178 4.609 0.489 1.00 0.00 C HETATM 53 C35 UNL 1 -5.591 2.156 1.323 1.00 0.00 C HETATM 54 O19 UNL 1 -6.119 3.314 1.827 1.00 0.00 O HETATM 55 C36 UNL 1 -6.243 1.833 -0.008 1.00 0.00 C HETATM 56 O20 UNL 1 2.275 -0.132 -0.647 1.00 0.00 O HETATM 57 C37 UNL 1 3.163 0.148 -1.594 1.00 0.00 C HETATM 58 O21 UNL 1 3.503 -0.816 -2.420 1.00 0.00 O HETATM 59 C38 UNL 1 3.902 1.371 -1.951 1.00 0.00 C HETATM 60 C39 UNL 1 3.734 1.796 -3.264 1.00 0.00 C HETATM 61 C40 UNL 1 4.354 2.920 -3.793 1.00 0.00 C HETATM 62 O22 UNL 1 4.140 3.290 -5.127 1.00 0.00 O HETATM 63 C41 UNL 1 5.170 3.647 -2.988 1.00 0.00 C HETATM 64 O23 UNL 1 5.824 4.783 -3.450 1.00 0.00 O HETATM 65 C42 UNL 1 5.356 3.236 -1.652 1.00 0.00 C HETATM 66 O24 UNL 1 6.190 4.018 -0.872 1.00 0.00 O HETATM 67 C43 UNL 1 4.734 2.107 -1.129 1.00 0.00 C HETATM 68 C44 UNL 1 5.135 1.781 0.251 1.00 0.00 C HETATM 69 C45 UNL 1 4.272 1.609 1.338 1.00 0.00 C HETATM 70 C46 UNL 1 4.785 1.294 2.577 1.00 0.00 C HETATM 71 C47 UNL 1 6.155 1.134 2.821 1.00 0.00 C HETATM 72 O25 UNL 1 6.614 0.818 4.089 1.00 0.00 O HETATM 73 C48 UNL 1 7.000 1.309 1.735 1.00 0.00 C HETATM 74 O26 UNL 1 8.371 1.172 1.879 1.00 0.00 O HETATM 75 C49 UNL 1 6.503 1.622 0.487 1.00 0.00 C HETATM 76 O27 UNL 1 7.416 1.775 -0.542 1.00 0.00 O HETATM 77 H1 UNL 1 0.488 3.269 -0.340 1.00 0.00 H HETATM 78 H2 UNL 1 1.614 3.005 -1.641 1.00 0.00 H HETATM 79 H3 UNL 1 0.653 1.094 -2.271 1.00 0.00 H HETATM 80 H4 UNL 1 -0.986 2.550 -1.300 1.00 0.00 H HETATM 81 H5 UNL 1 0.681 0.051 0.549 1.00 0.00 H HETATM 82 H6 UNL 1 0.723 -1.199 -2.179 1.00 0.00 H HETATM 83 H7 UNL 1 3.229 -5.293 -0.848 1.00 0.00 H HETATM 84 H8 UNL 1 4.083 -7.504 -0.996 1.00 0.00 H HETATM 85 H9 UNL 1 0.044 -9.371 0.665 1.00 0.00 H HETATM 86 H10 UNL 1 -1.434 -8.154 1.125 1.00 0.00 H HETATM 87 H11 UNL 1 -1.555 -5.759 3.641 1.00 0.00 H HETATM 88 H12 UNL 1 -3.398 -2.964 4.020 1.00 0.00 H HETATM 89 H13 UNL 1 -3.815 -1.426 2.848 1.00 0.00 H HETATM 90 H14 UNL 1 -1.419 -0.261 -2.217 1.00 0.00 H HETATM 91 H15 UNL 1 -2.028 -0.368 0.286 1.00 0.00 H HETATM 92 H16 UNL 1 -4.466 -3.489 -2.699 1.00 0.00 H HETATM 93 H17 UNL 1 -6.390 -2.053 -2.491 1.00 0.00 H HETATM 94 H18 UNL 1 -8.283 -0.476 -2.182 1.00 0.00 H HETATM 95 H19 UNL 1 -3.750 1.950 2.296 1.00 0.00 H HETATM 96 H20 UNL 1 -1.604 2.804 1.632 1.00 0.00 H HETATM 97 H21 UNL 1 -0.380 4.875 1.268 1.00 0.00 H HETATM 98 H22 UNL 1 -1.995 7.906 -0.033 1.00 0.00 H HETATM 99 H23 UNL 1 -5.165 6.850 -0.428 1.00 0.00 H HETATM 100 H24 UNL 1 -5.228 4.589 0.244 1.00 0.00 H HETATM 101 H25 UNL 1 -5.892 1.344 2.062 1.00 0.00 H HETATM 102 H26 UNL 1 -6.937 3.134 2.321 1.00 0.00 H HETATM 103 H27 UNL 1 -7.290 1.555 0.227 1.00 0.00 H HETATM 104 H28 UNL 1 -6.277 2.676 -0.710 1.00 0.00 H HETATM 105 H29 UNL 1 3.101 1.252 -3.991 1.00 0.00 H HETATM 106 H30 UNL 1 4.618 4.113 -5.454 1.00 0.00 H HETATM 107 H31 UNL 1 6.431 5.343 -2.884 1.00 0.00 H HETATM 108 H32 UNL 1 6.437 4.003 0.061 1.00 0.00 H HETATM 109 H33 UNL 1 4.164 1.151 3.452 1.00 0.00 H HETATM 110 H34 UNL 1 7.597 0.709 4.236 1.00 0.00 H HETATM 111 H35 UNL 1 8.837 0.949 2.727 1.00 0.00 H HETATM 112 H36 UNL 1 8.397 1.685 -0.456 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 69 CONECT 3 4 CONECT 4 5 77 78 CONECT 5 6 7 79 CONECT 6 80 CONECT 7 8 56 81 CONECT 8 9 33 82 CONECT 9 10 CONECT 10 11 11 12 CONECT 12 13 13 20 CONECT 13 14 83 CONECT 14 15 16 16 CONECT 15 84 CONECT 16 17 18 CONECT 17 85 CONECT 18 19 20 20 CONECT 19 86 CONECT 20 21 CONECT 21 22 22 29 CONECT 22 23 24 CONECT 23 87 CONECT 24 25 26 26 CONECT 25 88 CONECT 26 27 28 CONECT 27 89 CONECT 28 29 29 34 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 CONECT 33 34 90 CONECT 34 35 91 CONECT 35 36 36 42 CONECT 36 37 38 CONECT 37 92 CONECT 38 39 39 93 CONECT 39 40 41 CONECT 40 94 CONECT 41 42 42 55 CONECT 42 43 CONECT 43 44 CONECT 44 45 53 95 CONECT 45 46 46 52 CONECT 46 47 96 CONECT 47 48 48 97 CONECT 48 49 50 CONECT 49 98 CONECT 50 51 52 52 CONECT 51 99 CONECT 52 100 CONECT 53 54 55 101 CONECT 54 102 CONECT 55 103 104 CONECT 56 57 CONECT 57 58 58 59 CONECT 59 60 60 67 CONECT 60 61 105 CONECT 61 62 63 63 CONECT 62 106 CONECT 63 64 65 CONECT 64 107 CONECT 65 66 67 67 CONECT 66 108 CONECT 67 68 CONECT 68 69 69 75 CONECT 69 70 CONECT 70 71 71 109 CONECT 71 72 73 CONECT 72 110 CONECT 73 74 75 75 CONECT 74 111 CONECT 75 76 CONECT 76 112 END