COMPND HMDB0254491 HETATM 1 C1 UNL 1 -11.287 -3.556 -3.559 1.00 0.00 C HETATM 2 S1 UNL 1 -10.899 -4.844 -2.338 1.00 0.00 S HETATM 3 C2 UNL 1 -10.989 -4.140 -0.658 1.00 0.00 C HETATM 4 C3 UNL 1 -9.884 -3.092 -0.521 1.00 0.00 C HETATM 5 C4 UNL 1 -9.999 -2.574 0.896 1.00 0.00 C HETATM 6 N1 UNL 1 -11.254 -1.981 1.202 1.00 0.00 N HETATM 7 C5 UNL 1 -8.894 -1.682 1.266 1.00 0.00 C HETATM 8 O1 UNL 1 -8.564 -1.519 2.474 1.00 0.00 O HETATM 9 N2 UNL 1 -8.176 -0.988 0.228 1.00 0.00 N HETATM 10 C6 UNL 1 -7.084 -0.142 0.587 1.00 0.00 C HETATM 11 C7 UNL 1 -7.207 1.293 0.128 1.00 0.00 C HETATM 12 C8 UNL 1 -8.384 1.987 0.673 1.00 0.00 C HETATM 13 C9 UNL 1 -9.651 1.380 0.246 1.00 0.00 C HETATM 14 O2 UNL 1 -10.532 1.030 1.101 1.00 0.00 O HETATM 15 O3 UNL 1 -9.915 1.177 -1.091 1.00 0.00 O HETATM 16 C10 UNL 1 -5.853 -0.622 -0.159 1.00 0.00 C HETATM 17 O4 UNL 1 -6.032 -1.362 -1.141 1.00 0.00 O HETATM 18 N3 UNL 1 -4.571 -0.253 0.229 1.00 0.00 N HETATM 19 C11 UNL 1 -3.366 -0.610 -0.417 1.00 0.00 C HETATM 20 C12 UNL 1 -2.975 -2.054 -0.275 1.00 0.00 C HETATM 21 C13 UNL 1 -2.793 -2.588 1.063 1.00 0.00 C HETATM 22 C14 UNL 1 -2.310 -3.909 1.205 1.00 0.00 C HETATM 23 N4 UNL 1 -2.259 -4.152 2.518 1.00 0.00 N HETATM 24 C15 UNL 1 -2.670 -3.086 3.185 1.00 0.00 C HETATM 25 N5 UNL 1 -3.006 -2.108 2.297 1.00 0.00 N HETATM 26 C16 UNL 1 -2.219 0.246 -0.145 1.00 0.00 C HETATM 27 O5 UNL 1 -2.109 0.661 1.074 1.00 0.00 O HETATM 28 N6 UNL 1 -1.235 0.658 -1.072 1.00 0.00 N HETATM 29 C17 UNL 1 -0.127 1.488 -0.656 1.00 0.00 C HETATM 30 C18 UNL 1 -0.581 2.954 -0.553 1.00 0.00 C HETATM 31 C19 UNL 1 0.531 3.832 -0.123 1.00 0.00 C HETATM 32 C20 UNL 1 0.806 4.004 1.205 1.00 0.00 C HETATM 33 C21 UNL 1 1.839 4.837 1.651 1.00 0.00 C HETATM 34 C22 UNL 1 2.614 5.515 0.730 1.00 0.00 C HETATM 35 C23 UNL 1 2.347 5.351 -0.604 1.00 0.00 C HETATM 36 C24 UNL 1 1.310 4.514 -1.035 1.00 0.00 C HETATM 37 C25 UNL 1 1.025 1.321 -1.549 1.00 0.00 C HETATM 38 O6 UNL 1 0.861 0.940 -2.739 1.00 0.00 O HETATM 39 N7 UNL 1 2.340 1.575 -1.104 1.00 0.00 N HETATM 40 C26 UNL 1 3.576 1.492 -1.786 1.00 0.00 C HETATM 41 C27 UNL 1 4.566 2.535 -1.441 1.00 0.00 C HETATM 42 C28 UNL 1 4.925 2.609 0.010 1.00 0.00 C HETATM 43 C29 UNL 1 5.960 3.724 0.222 1.00 0.00 C HETATM 44 N8 UNL 1 6.326 3.791 1.621 1.00 0.00 N HETATM 45 C30 UNL 1 6.636 4.867 2.233 1.00 0.00 C HETATM 46 N9 UNL 1 6.624 6.074 1.514 1.00 0.00 N HETATM 47 N10 UNL 1 6.979 4.818 3.597 1.00 0.00 N HETATM 48 C31 UNL 1 4.073 0.109 -1.888 1.00 0.00 C HETATM 49 O7 UNL 1 3.245 -0.814 -2.215 1.00 0.00 O HETATM 50 N11 UNL 1 5.398 -0.263 -1.650 1.00 0.00 N HETATM 51 C32 UNL 1 5.886 -1.649 -1.782 1.00 0.00 C HETATM 52 C33 UNL 1 5.123 -2.552 -0.859 1.00 0.00 C HETATM 53 C34 UNL 1 5.132 -2.255 0.561 1.00 0.00 C HETATM 54 C35 UNL 1 4.080 -1.566 1.212 1.00 0.00 C HETATM 55 N12 UNL 1 4.355 -1.442 2.513 1.00 0.00 N HETATM 56 C36 UNL 1 5.540 -2.007 2.794 1.00 0.00 C HETATM 57 C37 UNL 1 6.274 -2.162 3.962 1.00 0.00 C HETATM 58 C38 UNL 1 7.473 -2.814 3.917 1.00 0.00 C HETATM 59 C39 UNL 1 7.943 -3.308 2.724 1.00 0.00 C HETATM 60 C40 UNL 1 7.229 -3.166 1.541 1.00 0.00 C HETATM 61 C41 UNL 1 6.019 -2.509 1.582 1.00 0.00 C HETATM 62 C42 UNL 1 7.326 -1.703 -1.679 1.00 0.00 C HETATM 63 O8 UNL 1 7.955 -0.640 -1.345 1.00 0.00 O HETATM 64 N13 UNL 1 8.142 -2.834 -1.917 1.00 0.00 N HETATM 65 C43 UNL 1 9.593 -2.773 -1.768 1.00 0.00 C HETATM 66 C44 UNL 1 10.211 -1.776 -2.638 1.00 0.00 C HETATM 67 O9 UNL 1 9.492 -1.069 -3.437 1.00 0.00 O HETATM 68 O10 UNL 1 11.566 -1.491 -2.701 1.00 0.00 O HETATM 69 H1 UNL 1 -10.764 -3.815 -4.503 1.00 0.00 H HETATM 70 H2 UNL 1 -12.383 -3.526 -3.646 1.00 0.00 H HETATM 71 H3 UNL 1 -10.862 -2.595 -3.191 1.00 0.00 H HETATM 72 H4 UNL 1 -10.823 -4.886 0.129 1.00 0.00 H HETATM 73 H5 UNL 1 -11.984 -3.673 -0.556 1.00 0.00 H HETATM 74 H6 UNL 1 -8.884 -3.538 -0.635 1.00 0.00 H HETATM 75 H7 UNL 1 -10.048 -2.246 -1.199 1.00 0.00 H HETATM 76 H8 UNL 1 -9.900 -3.457 1.618 1.00 0.00 H HETATM 77 H9 UNL 1 -11.620 -1.401 0.418 1.00 0.00 H HETATM 78 H10 UNL 1 -11.402 -1.635 2.144 1.00 0.00 H HETATM 79 H11 UNL 1 -8.440 -1.097 -0.766 1.00 0.00 H HETATM 80 H12 UNL 1 -6.916 -0.204 1.680 1.00 0.00 H HETATM 81 H13 UNL 1 -6.295 1.879 0.422 1.00 0.00 H HETATM 82 H14 UNL 1 -7.175 1.291 -0.998 1.00 0.00 H HETATM 83 H15 UNL 1 -8.360 1.953 1.812 1.00 0.00 H HETATM 84 H16 UNL 1 -8.363 3.091 0.404 1.00 0.00 H HETATM 85 H17 UNL 1 -9.282 1.509 -1.805 1.00 0.00 H HETATM 86 H18 UNL 1 -4.487 0.369 1.092 1.00 0.00 H HETATM 87 H19 UNL 1 -3.576 -0.540 -1.552 1.00 0.00 H HETATM 88 H20 UNL 1 -3.623 -2.714 -0.896 1.00 0.00 H HETATM 89 H21 UNL 1 -1.962 -2.131 -0.784 1.00 0.00 H HETATM 90 H22 UNL 1 -2.030 -4.603 0.412 1.00 0.00 H HETATM 91 H23 UNL 1 -2.759 -2.931 4.252 1.00 0.00 H HETATM 92 H24 UNL 1 -3.370 -1.165 2.503 1.00 0.00 H HETATM 93 H25 UNL 1 -1.306 0.366 -2.050 1.00 0.00 H HETATM 94 H26 UNL 1 0.082 1.230 0.420 1.00 0.00 H HETATM 95 H27 UNL 1 -1.048 3.299 -1.480 1.00 0.00 H HETATM 96 H28 UNL 1 -1.357 2.996 0.234 1.00 0.00 H HETATM 97 H29 UNL 1 0.247 3.510 1.981 1.00 0.00 H HETATM 98 H30 UNL 1 2.059 4.980 2.701 1.00 0.00 H HETATM 99 H31 UNL 1 3.429 6.178 1.042 1.00 0.00 H HETATM 100 H32 UNL 1 2.949 5.877 -1.346 1.00 0.00 H HETATM 101 H33 UNL 1 1.165 4.435 -2.089 1.00 0.00 H HETATM 102 H34 UNL 1 2.390 1.882 -0.064 1.00 0.00 H HETATM 103 H35 UNL 1 3.285 1.723 -2.895 1.00 0.00 H HETATM 104 H36 UNL 1 4.221 3.541 -1.781 1.00 0.00 H HETATM 105 H37 UNL 1 5.513 2.378 -2.057 1.00 0.00 H HETATM 106 H38 UNL 1 5.317 1.665 0.391 1.00 0.00 H HETATM 107 H39 UNL 1 4.026 2.956 0.599 1.00 0.00 H HETATM 108 H40 UNL 1 5.511 4.697 -0.124 1.00 0.00 H HETATM 109 H41 UNL 1 6.881 3.547 -0.358 1.00 0.00 H HETATM 110 H42 UNL 1 7.289 6.240 0.746 1.00 0.00 H HETATM 111 H43 UNL 1 5.938 6.811 1.764 1.00 0.00 H HETATM 112 H44 UNL 1 6.762 4.019 4.212 1.00 0.00 H HETATM 113 H45 UNL 1 7.482 5.630 4.011 1.00 0.00 H HETATM 114 H46 UNL 1 6.098 0.462 -1.378 1.00 0.00 H HETATM 115 H47 UNL 1 5.474 -1.951 -2.815 1.00 0.00 H HETATM 116 H48 UNL 1 5.511 -3.624 -1.007 1.00 0.00 H HETATM 117 H49 UNL 1 4.071 -2.655 -1.257 1.00 0.00 H HETATM 118 H50 UNL 1 3.188 -1.202 0.722 1.00 0.00 H HETATM 119 H51 UNL 1 3.766 -0.980 3.267 1.00 0.00 H HETATM 120 H52 UNL 1 5.894 -1.769 4.874 1.00 0.00 H HETATM 121 H53 UNL 1 8.075 -2.957 4.832 1.00 0.00 H HETATM 122 H54 UNL 1 8.916 -3.832 2.682 1.00 0.00 H HETATM 123 H55 UNL 1 7.641 -3.584 0.649 1.00 0.00 H HETATM 124 H56 UNL 1 7.690 -3.721 -2.203 1.00 0.00 H HETATM 125 H57 UNL 1 9.792 -2.483 -0.698 1.00 0.00 H HETATM 126 H58 UNL 1 10.012 -3.760 -1.944 1.00 0.00 H HETATM 127 H59 UNL 1 11.852 -0.562 -2.369 1.00 0.00 H CONECT 1 2 69 70 71 CONECT 2 3 CONECT 3 4 72 73 CONECT 4 5 74 75 CONECT 5 6 7 76 CONECT 6 77 78 CONECT 7 8 8 9 CONECT 9 10 79 CONECT 10 11 16 80 CONECT 11 12 81 82 CONECT 12 13 83 84 CONECT 13 14 14 15 CONECT 15 85 CONECT 16 17 17 18 CONECT 18 19 86 CONECT 19 20 26 87 CONECT 20 21 88 89 CONECT 21 22 22 25 CONECT 22 23 90 CONECT 23 24 24 CONECT 24 25 91 CONECT 25 92 CONECT 26 27 27 28 CONECT 28 29 93 CONECT 29 30 37 94 CONECT 30 31 95 96 CONECT 31 32 32 36 CONECT 32 33 97 CONECT 33 34 34 98 CONECT 34 35 99 CONECT 35 36 36 100 CONECT 36 101 CONECT 37 38 38 39 CONECT 39 40 102 CONECT 40 41 48 103 CONECT 41 42 104 105 CONECT 42 43 106 107 CONECT 43 44 108 109 CONECT 44 45 45 CONECT 45 46 47 CONECT 46 110 111 CONECT 47 112 113 CONECT 48 49 49 50 CONECT 50 51 114 CONECT 51 52 62 115 CONECT 52 53 116 117 CONECT 53 54 54 61 CONECT 54 55 118 CONECT 55 56 119 CONECT 56 57 57 61 CONECT 57 58 120 CONECT 58 59 59 121 CONECT 59 60 122 CONECT 60 61 61 123 CONECT 62 63 63 64 CONECT 64 65 124 CONECT 65 66 125 126 CONECT 66 67 67 68 CONECT 68 127 END