COMPND HMDB0301161 HETATM 1 C1 UNL 1 -2.351 0.715 2.399 1.00 0.00 C HETATM 2 C2 UNL 1 -1.568 0.218 1.205 1.00 0.00 C HETATM 3 C3 UNL 1 -1.494 1.249 0.120 1.00 0.00 C HETATM 4 C4 UNL 1 -2.400 -0.953 0.641 1.00 0.00 C HETATM 5 O1 UNL 1 -3.622 -0.368 0.303 1.00 0.00 O HETATM 6 P1 UNL 1 -4.735 -1.423 -0.356 1.00 0.00 P HETATM 7 O2 UNL 1 -4.471 -1.595 -1.845 1.00 0.00 O HETATM 8 O3 UNL 1 -4.600 -2.959 0.331 1.00 0.00 O HETATM 9 O4 UNL 1 -6.284 -0.768 -0.151 1.00 0.00 O HETATM 10 P2 UNL 1 -7.068 -1.479 1.132 1.00 0.00 P HETATM 11 O5 UNL 1 -7.184 -0.488 2.292 1.00 0.00 O HETATM 12 O6 UNL 1 -6.216 -2.807 1.743 1.00 0.00 O HETATM 13 O7 UNL 1 -8.658 -1.942 0.744 1.00 0.00 O HETATM 14 C5 UNL 1 -9.586 -1.183 1.455 1.00 0.00 C HETATM 15 C6 UNL 1 -10.954 -1.633 1.075 1.00 0.00 C HETATM 16 O8 UNL 1 -11.123 -1.441 -0.317 1.00 0.00 O HETATM 17 C7 UNL 1 -12.482 -1.592 -0.476 1.00 0.00 C HETATM 18 N1 UNL 1 -12.986 -0.912 -1.655 1.00 0.00 N HETATM 19 C8 UNL 1 -12.404 -0.012 -2.446 1.00 0.00 C HETATM 20 N2 UNL 1 -13.238 0.362 -3.437 1.00 0.00 N HETATM 21 C9 UNL 1 -14.397 -0.312 -3.289 1.00 0.00 C HETATM 22 C10 UNL 1 -15.564 -0.297 -4.027 1.00 0.00 C HETATM 23 N3 UNL 1 -15.745 0.517 -5.172 1.00 0.00 N HETATM 24 N4 UNL 1 -16.565 -1.113 -3.601 1.00 0.00 N HETATM 25 C11 UNL 1 -16.389 -1.882 -2.511 1.00 0.00 C HETATM 26 N5 UNL 1 -15.257 -1.897 -1.795 1.00 0.00 N HETATM 27 C12 UNL 1 -14.222 -1.100 -2.175 1.00 0.00 C HETATM 28 C13 UNL 1 -13.156 -0.975 0.711 1.00 0.00 C HETATM 29 O9 UNL 1 -13.890 -1.978 1.369 1.00 0.00 O HETATM 30 C14 UNL 1 -11.965 -0.624 1.591 1.00 0.00 C HETATM 31 O10 UNL 1 -11.481 0.637 1.320 1.00 0.00 O HETATM 32 P3 UNL 1 -11.470 1.660 2.650 1.00 0.00 P HETATM 33 O11 UNL 1 -11.278 3.097 2.222 1.00 0.00 O HETATM 34 O12 UNL 1 -10.143 1.258 3.619 1.00 0.00 O HETATM 35 O13 UNL 1 -12.869 1.481 3.588 1.00 0.00 O HETATM 36 C15 UNL 1 -0.202 -0.296 1.618 1.00 0.00 C HETATM 37 O14 UNL 1 -0.381 -1.363 2.519 1.00 0.00 O HETATM 38 C16 UNL 1 0.504 0.804 2.320 1.00 0.00 C HETATM 39 O15 UNL 1 0.633 0.772 3.576 1.00 0.00 O HETATM 40 N6 UNL 1 1.035 1.883 1.604 1.00 0.00 N HETATM 41 C17 UNL 1 1.717 2.980 2.295 1.00 0.00 C HETATM 42 C18 UNL 1 2.199 4.031 1.345 1.00 0.00 C HETATM 43 C19 UNL 1 3.202 3.439 0.418 1.00 0.00 C HETATM 44 O16 UNL 1 3.560 2.273 0.628 1.00 0.00 O HETATM 45 N7 UNL 1 3.682 4.236 -0.634 1.00 0.00 N HETATM 46 C20 UNL 1 4.627 3.954 -1.654 1.00 0.00 C HETATM 47 C21 UNL 1 4.256 2.858 -2.567 1.00 0.00 C HETATM 48 S1 UNL 1 4.105 1.282 -1.773 1.00 0.00 S HETATM 49 C22 UNL 1 5.674 0.606 -1.277 1.00 0.00 C HETATM 50 O17 UNL 1 5.625 -0.344 -0.484 1.00 0.00 O HETATM 51 C23 UNL 1 6.966 1.093 -1.733 1.00 0.00 C HETATM 52 C24 UNL 1 8.098 0.302 -1.037 1.00 0.00 C HETATM 53 O18 UNL 1 7.845 0.517 0.322 1.00 0.00 O HETATM 54 C25 UNL 1 8.107 -1.079 -1.500 1.00 0.00 C HETATM 55 C26 UNL 1 9.104 -2.021 -0.983 1.00 0.00 C HETATM 56 C27 UNL 1 10.091 -1.890 -0.198 1.00 0.00 C HETATM 57 C28 UNL 1 10.675 -0.784 0.520 1.00 0.00 C HETATM 58 C29 UNL 1 12.201 -0.650 0.133 1.00 0.00 C HETATM 59 C30 UNL 1 12.366 -0.448 -1.304 1.00 0.00 C HETATM 60 C31 UNL 1 13.728 -0.188 -1.790 1.00 0.00 C HETATM 61 C32 UNL 1 14.772 -1.161 -1.437 1.00 0.00 C HETATM 62 C33 UNL 1 15.235 -1.224 -0.021 1.00 0.00 C HETATM 63 C34 UNL 1 16.297 -2.337 0.069 1.00 0.00 C HETATM 64 C35 UNL 1 16.789 -2.427 1.461 1.00 0.00 C HETATM 65 O19 UNL 1 16.306 -1.643 2.319 1.00 0.00 O HETATM 66 O20 UNL 1 17.754 -3.335 1.860 1.00 0.00 O HETATM 67 H1 UNL 1 -3.175 1.393 2.081 1.00 0.00 H HETATM 68 H2 UNL 1 -1.708 1.344 3.060 1.00 0.00 H HETATM 69 H3 UNL 1 -2.832 -0.103 2.976 1.00 0.00 H HETATM 70 H4 UNL 1 -1.332 2.261 0.530 1.00 0.00 H HETATM 71 H5 UNL 1 -0.740 0.923 -0.623 1.00 0.00 H HETATM 72 H6 UNL 1 -2.470 1.249 -0.472 1.00 0.00 H HETATM 73 H7 UNL 1 -2.599 -1.706 1.411 1.00 0.00 H HETATM 74 H8 UNL 1 -1.903 -1.314 -0.265 1.00 0.00 H HETATM 75 H9 UNL 1 -5.102 -3.582 -0.246 1.00 0.00 H HETATM 76 H10 UNL 1 -6.164 -2.810 2.724 1.00 0.00 H HETATM 77 H11 UNL 1 -9.452 -0.102 1.296 1.00 0.00 H HETATM 78 H12 UNL 1 -9.401 -1.384 2.541 1.00 0.00 H HETATM 79 H13 UNL 1 -11.196 -2.657 1.384 1.00 0.00 H HETATM 80 H14 UNL 1 -12.690 -2.676 -0.559 1.00 0.00 H HETATM 81 H15 UNL 1 -11.390 0.381 -2.325 1.00 0.00 H HETATM 82 H16 UNL 1 -15.489 0.204 -6.122 1.00 0.00 H HETATM 83 H17 UNL 1 -16.151 1.470 -5.088 1.00 0.00 H HETATM 84 H18 UNL 1 -17.211 -2.525 -2.193 1.00 0.00 H HETATM 85 H19 UNL 1 -13.803 -0.122 0.488 1.00 0.00 H HETATM 86 H20 UNL 1 -13.199 -2.543 1.840 1.00 0.00 H HETATM 87 H21 UNL 1 -12.198 -0.839 2.631 1.00 0.00 H HETATM 88 H22 UNL 1 -10.163 1.712 4.500 1.00 0.00 H HETATM 89 H23 UNL 1 -12.714 0.713 4.210 1.00 0.00 H HETATM 90 H24 UNL 1 0.341 -0.647 0.742 1.00 0.00 H HETATM 91 H25 UNL 1 -0.718 -2.144 2.038 1.00 0.00 H HETATM 92 H26 UNL 1 0.981 1.940 0.581 1.00 0.00 H HETATM 93 H27 UNL 1 0.951 3.419 2.983 1.00 0.00 H HETATM 94 H28 UNL 1 2.527 2.502 2.881 1.00 0.00 H HETATM 95 H29 UNL 1 1.299 4.386 0.787 1.00 0.00 H HETATM 96 H30 UNL 1 2.601 4.870 1.916 1.00 0.00 H HETATM 97 H31 UNL 1 3.267 5.236 -0.688 1.00 0.00 H HETATM 98 H32 UNL 1 4.800 4.894 -2.280 1.00 0.00 H HETATM 99 H33 UNL 1 5.637 3.729 -1.217 1.00 0.00 H HETATM 100 H34 UNL 1 3.262 3.092 -3.062 1.00 0.00 H HETATM 101 H35 UNL 1 4.979 2.842 -3.432 1.00 0.00 H HETATM 102 H36 UNL 1 7.084 0.865 -2.834 1.00 0.00 H HETATM 103 H37 UNL 1 7.161 2.154 -1.589 1.00 0.00 H HETATM 104 H38 UNL 1 9.047 0.811 -1.371 1.00 0.00 H HETATM 105 H39 UNL 1 7.484 1.427 0.460 1.00 0.00 H HETATM 106 H40 UNL 1 7.080 -1.584 -1.515 1.00 0.00 H HETATM 107 H41 UNL 1 8.305 -1.061 -2.654 1.00 0.00 H HETATM 108 H42 UNL 1 8.935 -3.108 -1.386 1.00 0.00 H HETATM 109 H43 UNL 1 10.671 -2.870 -0.004 1.00 0.00 H HETATM 110 H44 UNL 1 10.307 0.208 0.399 1.00 0.00 H HETATM 111 H45 UNL 1 10.761 -1.043 1.620 1.00 0.00 H HETATM 112 H46 UNL 1 12.532 -1.704 0.374 1.00 0.00 H HETATM 113 H47 UNL 1 12.619 0.077 0.793 1.00 0.00 H HETATM 114 H48 UNL 1 11.657 0.355 -1.696 1.00 0.00 H HETATM 115 H49 UNL 1 11.993 -1.376 -1.862 1.00 0.00 H HETATM 116 H50 UNL 1 13.679 -0.041 -2.927 1.00 0.00 H HETATM 117 H51 UNL 1 14.046 0.870 -1.444 1.00 0.00 H HETATM 118 H52 UNL 1 14.452 -2.228 -1.691 1.00 0.00 H HETATM 119 H53 UNL 1 15.691 -0.955 -2.074 1.00 0.00 H HETATM 120 H54 UNL 1 15.839 -0.262 0.196 1.00 0.00 H HETATM 121 H55 UNL 1 14.514 -1.381 0.753 1.00 0.00 H HETATM 122 H56 UNL 1 15.839 -3.304 -0.238 1.00 0.00 H HETATM 123 H57 UNL 1 17.124 -2.078 -0.616 1.00 0.00 H HETATM 124 H58 UNL 1 17.584 -4.165 2.405 1.00 0.00 H CONECT 1 2 67 68 69 CONECT 2 3 4 36 CONECT 3 70 71 72 CONECT 4 5 73 74 CONECT 5 6 CONECT 6 7 7 8 9 CONECT 8 75 CONECT 9 10 CONECT 10 11 11 12 13 CONECT 12 76 CONECT 13 14 CONECT 14 15 77 78 CONECT 15 16 30 79 CONECT 16 17 CONECT 17 18 28 80 CONECT 18 19 27 CONECT 19 20 20 81 CONECT 20 21 CONECT 21 22 22 27 CONECT 22 23 24 CONECT 23 82 83 CONECT 24 25 25 CONECT 25 26 84 CONECT 26 27 27 CONECT 28 29 30 85 CONECT 29 86 CONECT 30 31 87 CONECT 31 32 CONECT 32 33 33 34 35 CONECT 34 88 CONECT 35 89 CONECT 36 37 38 90 CONECT 37 91 CONECT 38 39 39 40 CONECT 40 41 92 CONECT 41 42 93 94 CONECT 42 43 95 96 CONECT 43 44 44 45 CONECT 45 46 97 CONECT 46 47 98 99 CONECT 47 48 100 101 CONECT 48 49 CONECT 49 50 50 51 CONECT 51 52 102 103 CONECT 52 53 54 104 CONECT 53 105 CONECT 54 55 106 107 CONECT 55 56 56 108 CONECT 56 57 109 CONECT 57 58 110 111 CONECT 58 59 112 113 CONECT 59 60 114 115 CONECT 60 61 116 117 CONECT 61 62 118 119 CONECT 62 63 120 121 CONECT 63 64 122 123 CONECT 64 65 65 66 CONECT 66 124 END