COMPND HMDB0301600 HETATM 1 C1 UNL 1 17.688 2.770 -0.628 1.00 0.00 C HETATM 2 C2 UNL 1 16.774 3.739 0.116 1.00 0.00 C HETATM 3 C3 UNL 1 15.787 3.127 0.968 1.00 0.00 C HETATM 4 C4 UNL 1 14.632 2.352 0.502 1.00 0.00 C HETATM 5 C5 UNL 1 14.936 1.132 -0.265 1.00 0.00 C HETATM 6 C6 UNL 1 13.700 0.288 -0.212 1.00 0.00 C HETATM 7 C7 UNL 1 13.587 -0.912 0.530 1.00 0.00 C HETATM 8 C8 UNL 1 12.309 -1.382 0.340 1.00 0.00 C HETATM 9 C9 UNL 1 11.794 -2.622 0.923 1.00 0.00 C HETATM 10 C10 UNL 1 11.717 -0.459 -0.523 1.00 0.00 C HETATM 11 C11 UNL 1 10.296 -0.682 -0.999 1.00 0.00 C HETATM 12 C12 UNL 1 9.375 -0.767 0.222 1.00 0.00 C HETATM 13 C13 UNL 1 8.309 -1.770 -0.065 1.00 0.00 C HETATM 14 C14 UNL 1 7.224 -1.501 -0.999 1.00 0.00 C HETATM 15 C15 UNL 1 6.216 -0.492 -0.432 1.00 0.00 C HETATM 16 C16 UNL 1 5.631 -1.166 0.789 1.00 0.00 C HETATM 17 C17 UNL 1 4.703 -0.351 1.533 1.00 0.00 C HETATM 18 O1 UNL 1 3.658 -0.962 1.992 1.00 0.00 O HETATM 19 S1 UNL 1 4.688 1.340 1.857 1.00 0.00 S HETATM 20 C18 UNL 1 4.688 2.454 0.418 1.00 0.00 C HETATM 21 C19 UNL 1 3.715 2.092 -0.568 1.00 0.00 C HETATM 22 N1 UNL 1 2.653 1.302 -0.288 1.00 0.00 N HETATM 23 C20 UNL 1 1.492 0.565 0.169 1.00 0.00 C HETATM 24 O2 UNL 1 0.717 0.221 0.638 1.00 0.00 O HETATM 25 C21 UNL 1 1.921 -0.579 -1.236 1.00 0.00 C HETATM 26 C22 UNL 1 0.924 -1.609 -1.096 1.00 0.00 C HETATM 27 N2 UNL 1 -0.353 -0.818 -0.982 1.00 0.00 N HETATM 28 C23 UNL 1 -1.433 -1.666 -0.699 1.00 0.00 C HETATM 29 O3 UNL 1 -1.481 -2.869 -0.835 1.00 0.00 O HETATM 30 C24 UNL 1 -2.534 -0.950 -0.041 1.00 0.00 C HETATM 31 O4 UNL 1 -2.813 0.322 -0.350 1.00 0.00 O HETATM 32 C25 UNL 1 -3.538 -1.726 0.590 1.00 0.00 C HETATM 33 C26 UNL 1 -4.290 -0.875 1.612 1.00 0.00 C HETATM 34 C27 UNL 1 -2.895 -2.909 1.443 1.00 0.00 C HETATM 35 C28 UNL 1 -4.573 -2.372 -0.175 1.00 0.00 C HETATM 36 O5 UNL 1 -4.459 -3.434 -1.028 1.00 0.00 O HETATM 37 P1 UNL 1 -6.001 -4.240 -0.625 1.00 0.00 P HETATM 38 O6 UNL 1 -5.457 -5.513 0.032 1.00 0.00 O HETATM 39 O7 UNL 1 -7.016 -4.534 -1.801 1.00 0.00 O HETATM 40 O8 UNL 1 -6.673 -3.271 0.667 1.00 0.00 O HETATM 41 P2 UNL 1 -7.946 -2.426 0.058 1.00 0.00 P HETATM 42 O9 UNL 1 -9.136 -3.518 0.170 1.00 0.00 O HETATM 43 O10 UNL 1 -7.799 -2.196 -1.617 1.00 0.00 O HETATM 44 O11 UNL 1 -8.607 -1.204 0.898 1.00 0.00 O HETATM 45 C29 UNL 1 -8.937 -0.057 0.137 1.00 0.00 C HETATM 46 C30 UNL 1 -10.462 0.088 0.541 1.00 0.00 C HETATM 47 O12 UNL 1 -10.931 1.297 0.665 1.00 0.00 O HETATM 48 C31 UNL 1 -11.460 1.796 -0.492 1.00 0.00 C HETATM 49 N3 UNL 1 -12.342 2.862 -0.168 1.00 0.00 N HETATM 50 C32 UNL 1 -11.944 4.121 -0.018 1.00 0.00 C HETATM 51 N4 UNL 1 -12.988 4.939 0.310 1.00 0.00 N HETATM 52 C33 UNL 1 -14.093 4.151 0.351 1.00 0.00 C HETATM 53 C34 UNL 1 -15.392 4.419 0.639 1.00 0.00 C HETATM 54 N5 UNL 1 -15.736 5.741 0.992 1.00 0.00 N HETATM 55 N6 UNL 1 -16.268 3.419 0.566 1.00 0.00 N HETATM 56 C35 UNL 1 -15.898 2.129 0.216 1.00 0.00 C HETATM 57 N7 UNL 1 -14.602 1.963 -0.024 1.00 0.00 N HETATM 58 C36 UNL 1 -13.660 2.885 0.040 1.00 0.00 C HETATM 59 C37 UNL 1 -12.088 0.604 -1.112 1.00 0.00 C HETATM 60 O13 UNL 1 -12.239 0.797 -2.484 1.00 0.00 O HETATM 61 C38 UNL 1 -11.092 -0.457 -0.803 1.00 0.00 C HETATM 62 O14 UNL 1 -11.569 -1.717 -0.735 1.00 0.00 O HETATM 63 P3 UNL 1 -12.501 -2.109 0.577 1.00 0.00 P HETATM 64 O15 UNL 1 -13.805 -2.708 0.091 1.00 0.00 O HETATM 65 O16 UNL 1 -12.906 -0.760 1.502 1.00 0.00 O HETATM 66 O17 UNL 1 -11.752 -3.299 1.487 1.00 0.00 O HETATM 67 O18 UNL 1 12.557 0.454 -0.783 1.00 0.00 O HETATM 68 H1 UNL 1 17.261 2.385 -1.532 1.00 0.00 H HETATM 69 H2 UNL 1 17.929 1.915 0.088 1.00 0.00 H HETATM 70 H3 UNL 1 18.714 3.254 -0.789 1.00 0.00 H HETATM 71 H4 UNL 1 17.426 4.464 0.679 1.00 0.00 H HETATM 72 H5 UNL 1 16.210 4.296 -0.725 1.00 0.00 H HETATM 73 H6 UNL 1 16.387 2.279 1.574 1.00 0.00 H HETATM 74 H7 UNL 1 15.548 3.805 1.838 1.00 0.00 H HETATM 75 H8 UNL 1 13.860 2.223 1.224 1.00 0.00 H HETATM 76 H9 UNL 1 14.091 3.079 -0.274 1.00 0.00 H HETATM 77 H10 UNL 1 15.152 1.277 -1.374 1.00 0.00 H HETATM 78 H11 UNL 1 15.798 0.575 0.156 1.00 0.00 H HETATM 79 H12 UNL 1 14.397 -1.288 1.128 1.00 0.00 H HETATM 80 H13 UNL 1 11.061 -3.078 0.187 1.00 0.00 H HETATM 81 H14 UNL 1 11.350 -2.474 1.900 1.00 0.00 H HETATM 82 H15 UNL 1 12.622 -3.397 0.919 1.00 0.00 H HETATM 83 H16 UNL 1 10.254 -1.560 -1.600 1.00 0.00 H HETATM 84 H17 UNL 1 10.030 0.274 -1.587 1.00 0.00 H HETATM 85 H18 UNL 1 9.879 -0.843 1.141 1.00 0.00 H HETATM 86 H19 UNL 1 8.854 0.276 0.255 1.00 0.00 H HETATM 87 H20 UNL 1 8.053 -2.299 0.865 1.00 0.00 H HETATM 88 H21 UNL 1 8.920 -2.619 -0.613 1.00 0.00 H HETATM 89 H22 UNL 1 7.593 -1.083 -1.953 1.00 0.00 H HETATM 90 H23 UNL 1 6.670 -2.423 -1.209 1.00 0.00 H HETATM 91 H24 UNL 1 6.663 0.448 -0.157 1.00 0.00 H HETATM 92 H25 UNL 1 5.411 -0.404 -1.149 1.00 0.00 H HETATM 93 H26 UNL 1 5.043 -2.085 0.399 1.00 0.00 H HETATM 94 H27 UNL 1 6.407 -1.570 1.502 1.00 0.00 H HETATM 95 H28 UNL 1 4.038 3.421 0.884 1.00 0.00 H HETATM 96 H29 UNL 1 5.576 2.827 0.088 1.00 0.00 H HETATM 97 H30 UNL 1 3.253 3.093 -1.052 1.00 0.00 H HETATM 98 H31 UNL 1 4.182 1.684 -1.540 1.00 0.00 H HETATM 99 H32 UNL 1 2.811 1.708 1.146 1.00 0.00 H HETATM 100 H33 UNL 1 2.022 0.091 -1.940 1.00 0.00 H HETATM 101 H34 UNL 1 2.827 -0.963 -0.624 1.00 0.00 H HETATM 102 H35 UNL 1 0.929 -1.975 0.086 1.00 0.00 H HETATM 103 H36 UNL 1 0.935 -2.461 -1.641 1.00 0.00 H HETATM 104 H37 UNL 1 -0.303 0.203 -1.282 1.00 0.00 H HETATM 105 H38 UNL 1 -1.792 -0.724 1.046 1.00 0.00 H HETATM 106 H39 UNL 1 -2.458 1.044 0.212 1.00 0.00 H HETATM 107 H40 UNL 1 -4.655 -1.604 2.401 1.00 0.00 H HETATM 108 H41 UNL 1 -5.151 -0.442 1.144 1.00 0.00 H HETATM 109 H42 UNL 1 -3.621 -0.153 2.065 1.00 0.00 H HETATM 110 H43 UNL 1 -3.628 -3.211 2.202 1.00 0.00 H HETATM 111 H44 UNL 1 -1.931 -2.635 1.820 1.00 0.00 H HETATM 112 H45 UNL 1 -2.846 -3.789 0.682 1.00 0.00 H HETATM 113 H46 UNL 1 -5.558 -2.025 -0.005 1.00 0.00 H HETATM 114 H47 UNL 1 -4.478 -1.514 -1.189 1.00 0.00 H HETATM 115 H48 UNL 1 -7.924 -4.783 -1.404 1.00 0.00 H HETATM 116 H49 UNL 1 -7.120 -1.508 -1.728 1.00 0.00 H HETATM 117 H50 UNL 1 -8.777 -0.238 -0.895 1.00 0.00 H HETATM 118 H51 UNL 1 -8.468 0.885 0.463 1.00 0.00 H HETATM 119 H52 UNL 1 -10.623 -0.627 1.323 1.00 0.00 H HETATM 120 H53 UNL 1 -10.604 2.137 -1.102 1.00 0.00 H HETATM 121 H54 UNL 1 -10.923 4.521 -0.136 1.00 0.00 H HETATM 122 H55 UNL 1 -15.579 6.547 0.402 1.00 0.00 H HETATM 123 H56 UNL 1 -16.133 5.892 1.982 1.00 0.00 H HETATM 124 H57 UNL 1 -16.564 1.309 0.193 1.00 0.00 H HETATM 125 H58 UNL 1 -13.042 0.278 -0.668 1.00 0.00 H HETATM 126 H59 UNL 1 -13.199 0.665 -2.751 1.00 0.00 H HETATM 127 H60 UNL 1 -10.304 -0.426 -1.589 1.00 0.00 H HETATM 128 H61 UNL 1 -12.828 -1.043 2.449 1.00 0.00 H HETATM 129 H62 UNL 1 -11.668 -4.101 0.864 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 71 72 CONECT 3 4 73 74 CONECT 4 5 75 76 CONECT 5 6 77 78 CONECT 6 7 7 67 CONECT 7 8 79 CONECT 8 9 10 10 CONECT 9 80 81 82 CONECT 10 11 67 CONECT 11 12 83 84 CONECT 12 13 85 86 CONECT 13 14 87 88 CONECT 14 15 89 90 CONECT 15 16 91 92 CONECT 16 17 93 94 CONECT 17 18 18 19 CONECT 19 20 CONECT 20 21 95 96 CONECT 21 22 97 98 CONECT 22 23 99 CONECT 23 24 24 25 CONECT 25 26 100 101 CONECT 26 27 102 103 CONECT 27 28 104 CONECT 28 29 29 30 CONECT 30 31 32 105 CONECT 31 106 CONECT 32 33 34 35 CONECT 33 107 108 109 CONECT 34 110 111 112 CONECT 35 36 113 114 CONECT 36 37 CONECT 37 38 38 39 40 CONECT 39 115 CONECT 40 41 CONECT 41 42 42 43 44 CONECT 43 116 CONECT 44 45 CONECT 45 46 117 118 CONECT 46 47 61 119 CONECT 47 48 CONECT 48 49 59 120 CONECT 49 50 58 CONECT 50 51 51 121 CONECT 51 52 CONECT 52 53 53 58 CONECT 53 54 55 CONECT 54 122 123 CONECT 55 56 56 CONECT 56 57 124 CONECT 57 58 58 CONECT 59 60 61 125 CONECT 60 126 CONECT 61 62 127 CONECT 62 63 CONECT 63 64 64 65 66 CONECT 65 128 CONECT 66 129 END