COMPND HMDB0290600 HETATM 1 C1 UNL 1 14.873 -6.966 1.158 1.00 0.00 C HETATM 2 C2 UNL 1 14.944 -6.062 -0.040 1.00 0.00 C HETATM 3 C3 UNL 1 14.124 -4.851 0.222 1.00 0.00 C HETATM 4 C4 UNL 1 13.093 -4.462 -0.511 1.00 0.00 C HETATM 5 C5 UNL 1 12.392 -3.239 -0.115 1.00 0.00 C HETATM 6 C6 UNL 1 10.943 -3.584 0.154 1.00 0.00 C HETATM 7 C7 UNL 1 9.994 -3.000 -0.547 1.00 0.00 C HETATM 8 C8 UNL 1 8.590 -3.295 -0.327 1.00 0.00 C HETATM 9 C9 UNL 1 7.647 -2.698 -1.039 1.00 0.00 C HETATM 10 C10 UNL 1 6.204 -2.869 -0.957 1.00 0.00 C HETATM 11 O1 UNL 1 5.801 -4.170 -0.643 1.00 0.00 O HETATM 12 C11 UNL 1 5.734 -1.998 0.237 1.00 0.00 C HETATM 13 C12 UNL 1 6.120 -0.578 0.015 1.00 0.00 C HETATM 14 C13 UNL 1 5.742 0.425 1.022 1.00 0.00 C HETATM 15 C14 UNL 1 4.334 0.809 1.230 1.00 0.00 C HETATM 16 C15 UNL 1 3.309 -0.191 1.577 1.00 0.00 C HETATM 17 C16 UNL 1 1.961 0.494 1.876 1.00 0.00 C HETATM 18 C17 UNL 1 1.490 1.291 0.709 1.00 0.00 C HETATM 19 C18 UNL 1 0.179 1.983 1.011 1.00 0.00 C HETATM 20 O2 UNL 1 -0.394 1.753 2.105 1.00 0.00 O HETATM 21 N1 UNL 1 -0.331 2.858 0.049 1.00 0.00 N HETATM 22 C19 UNL 1 -1.556 3.600 0.213 1.00 0.00 C HETATM 23 C20 UNL 1 -1.255 5.089 0.297 1.00 0.00 C HETATM 24 O3 UNL 1 -0.619 5.545 -0.842 1.00 0.00 O HETATM 25 P1 UNL 1 -0.270 7.196 -0.749 1.00 0.00 P HETATM 26 O4 UNL 1 0.344 7.702 -2.031 1.00 0.00 O HETATM 27 O5 UNL 1 0.901 7.364 0.471 1.00 0.00 O1- HETATM 28 O6 UNL 1 -1.643 8.109 -0.423 1.00 0.00 O HETATM 29 C21 UNL 1 -1.487 8.903 0.716 1.00 0.00 C HETATM 30 C22 UNL 1 -2.696 9.717 1.024 1.00 0.00 C HETATM 31 N2 UNL 1 -3.093 10.630 0.003 1.00 0.00 N1+ HETATM 32 C23 UNL 1 -4.462 10.283 -0.418 1.00 0.00 C HETATM 33 C24 UNL 1 -3.136 12.004 0.462 1.00 0.00 C HETATM 34 C25 UNL 1 -2.284 10.579 -1.182 1.00 0.00 C HETATM 35 C26 UNL 1 -2.592 3.361 -0.830 1.00 0.00 C HETATM 36 O7 UNL 1 -3.717 4.194 -0.556 1.00 0.00 O HETATM 37 C27 UNL 1 -3.201 1.968 -0.738 1.00 0.00 C HETATM 38 C28 UNL 1 -4.245 1.660 -1.475 1.00 0.00 C HETATM 39 C29 UNL 1 -4.850 0.315 -1.397 1.00 0.00 C HETATM 40 C30 UNL 1 -4.144 -0.563 -0.424 1.00 0.00 C HETATM 41 C31 UNL 1 -4.800 -1.951 -0.340 1.00 0.00 C HETATM 42 C32 UNL 1 -6.206 -1.855 0.119 1.00 0.00 C HETATM 43 C33 UNL 1 -6.934 -3.211 0.221 1.00 0.00 C HETATM 44 C34 UNL 1 -6.993 -3.852 -1.091 1.00 0.00 C HETATM 45 C35 UNL 1 -7.624 -5.146 -1.313 1.00 0.00 C HETATM 46 C36 UNL 1 -9.053 -5.390 -1.076 1.00 0.00 C HETATM 47 C37 UNL 1 -9.618 -5.252 0.243 1.00 0.00 C HETATM 48 C38 UNL 1 -10.190 -6.248 0.888 1.00 0.00 C HETATM 49 C39 UNL 1 -10.327 -7.590 0.367 1.00 0.00 C HETATM 50 C40 UNL 1 -9.601 -8.574 1.299 1.00 0.00 C HETATM 51 C41 UNL 1 -9.750 -9.976 0.747 1.00 0.00 C HETATM 52 H1 UNL 1 15.295 -6.443 2.064 1.00 0.00 H HETATM 53 H2 UNL 1 15.518 -7.845 0.977 1.00 0.00 H HETATM 54 H3 UNL 1 13.833 -7.226 1.437 1.00 0.00 H HETATM 55 H4 UNL 1 14.565 -6.580 -0.943 1.00 0.00 H HETATM 56 H5 UNL 1 15.998 -5.757 -0.204 1.00 0.00 H HETATM 57 H6 UNL 1 14.402 -4.234 1.094 1.00 0.00 H HETATM 58 H7 UNL 1 12.822 -5.066 -1.362 1.00 0.00 H HETATM 59 H8 UNL 1 12.782 -2.785 0.816 1.00 0.00 H HETATM 60 H9 UNL 1 12.423 -2.455 -0.900 1.00 0.00 H HETATM 61 H10 UNL 1 10.655 -4.299 0.905 1.00 0.00 H HETATM 62 H11 UNL 1 10.269 -2.283 -1.305 1.00 0.00 H HETATM 63 H12 UNL 1 8.242 -4.001 0.411 1.00 0.00 H HETATM 64 H13 UNL 1 8.030 -1.984 -1.783 1.00 0.00 H HETATM 65 H14 UNL 1 5.719 -2.546 -1.884 1.00 0.00 H HETATM 66 H15 UNL 1 6.122 -4.343 0.282 1.00 0.00 H HETATM 67 H16 UNL 1 4.701 -2.202 0.456 1.00 0.00 H HETATM 68 H17 UNL 1 6.319 -2.446 1.108 1.00 0.00 H HETATM 69 H18 UNL 1 7.259 -0.571 -0.039 1.00 0.00 H HETATM 70 H19 UNL 1 5.821 -0.243 -1.017 1.00 0.00 H HETATM 71 H20 UNL 1 6.294 1.413 0.785 1.00 0.00 H HETATM 72 H21 UNL 1 6.228 0.182 2.039 1.00 0.00 H HETATM 73 H22 UNL 1 4.308 1.663 1.991 1.00 0.00 H HETATM 74 H23 UNL 1 4.030 1.339 0.259 1.00 0.00 H HETATM 75 H24 UNL 1 3.066 -0.777 0.630 1.00 0.00 H HETATM 76 H25 UNL 1 3.532 -0.903 2.359 1.00 0.00 H HETATM 77 H26 UNL 1 1.247 -0.357 2.029 1.00 0.00 H HETATM 78 H27 UNL 1 2.014 1.052 2.814 1.00 0.00 H HETATM 79 H28 UNL 1 2.231 2.081 0.414 1.00 0.00 H HETATM 80 H29 UNL 1 1.287 0.644 -0.165 1.00 0.00 H HETATM 81 H30 UNL 1 0.195 2.993 -0.852 1.00 0.00 H HETATM 82 H31 UNL 1 -2.002 3.254 1.194 1.00 0.00 H HETATM 83 H32 UNL 1 -2.165 5.670 0.548 1.00 0.00 H HETATM 84 H33 UNL 1 -0.556 5.221 1.152 1.00 0.00 H HETATM 85 H34 UNL 1 -1.384 8.157 1.559 1.00 0.00 H HETATM 86 H35 UNL 1 -0.552 9.482 0.733 1.00 0.00 H HETATM 87 H36 UNL 1 -3.522 9.059 1.344 1.00 0.00 H HETATM 88 H37 UNL 1 -2.428 10.341 1.928 1.00 0.00 H HETATM 89 H38 UNL 1 -5.066 9.899 0.415 1.00 0.00 H HETATM 90 H39 UNL 1 -4.423 9.459 -1.191 1.00 0.00 H HETATM 91 H40 UNL 1 -4.946 11.139 -0.939 1.00 0.00 H HETATM 92 H41 UNL 1 -2.294 12.133 1.163 1.00 0.00 H HETATM 93 H42 UNL 1 -4.091 12.252 0.965 1.00 0.00 H HETATM 94 H43 UNL 1 -2.927 12.680 -0.397 1.00 0.00 H HETATM 95 H44 UNL 1 -2.371 11.586 -1.681 1.00 0.00 H HETATM 96 H45 UNL 1 -2.662 9.787 -1.874 1.00 0.00 H HETATM 97 H46 UNL 1 -1.216 10.460 -0.956 1.00 0.00 H HETATM 98 H47 UNL 1 -2.271 3.513 -1.869 1.00 0.00 H HETATM 99 H48 UNL 1 -4.223 3.835 0.218 1.00 0.00 H HETATM 100 H49 UNL 1 -2.718 1.297 -0.045 1.00 0.00 H HETATM 101 H50 UNL 1 -4.645 2.439 -2.146 1.00 0.00 H HETATM 102 H51 UNL 1 -5.916 0.486 -1.077 1.00 0.00 H HETATM 103 H52 UNL 1 -4.875 -0.131 -2.417 1.00 0.00 H HETATM 104 H53 UNL 1 -4.043 -0.140 0.579 1.00 0.00 H HETATM 105 H54 UNL 1 -3.110 -0.760 -0.816 1.00 0.00 H HETATM 106 H55 UNL 1 -4.182 -2.506 0.395 1.00 0.00 H HETATM 107 H56 UNL 1 -4.622 -2.408 -1.315 1.00 0.00 H HETATM 108 H57 UNL 1 -6.176 -1.499 1.189 1.00 0.00 H HETATM 109 H58 UNL 1 -6.843 -1.126 -0.405 1.00 0.00 H HETATM 110 H59 UNL 1 -6.245 -3.822 0.882 1.00 0.00 H HETATM 111 H60 UNL 1 -7.852 -2.965 0.744 1.00 0.00 H HETATM 112 H61 UNL 1 -5.935 -3.851 -1.528 1.00 0.00 H HETATM 113 H62 UNL 1 -7.503 -3.105 -1.796 1.00 0.00 H HETATM 114 H63 UNL 1 -7.425 -5.495 -2.387 1.00 0.00 H HETATM 115 H64 UNL 1 -6.992 -5.915 -0.741 1.00 0.00 H HETATM 116 H65 UNL 1 -9.299 -6.369 -1.597 1.00 0.00 H HETATM 117 H66 UNL 1 -9.596 -4.667 -1.816 1.00 0.00 H HETATM 118 H67 UNL 1 -9.618 -4.306 0.764 1.00 0.00 H HETATM 119 H68 UNL 1 -10.612 -6.074 1.910 1.00 0.00 H HETATM 120 H69 UNL 1 -11.425 -7.878 0.521 1.00 0.00 H HETATM 121 H70 UNL 1 -10.140 -7.800 -0.669 1.00 0.00 H HETATM 122 H71 UNL 1 -8.552 -8.240 1.354 1.00 0.00 H HETATM 123 H72 UNL 1 -10.121 -8.497 2.261 1.00 0.00 H HETATM 124 H73 UNL 1 -9.144 -10.639 1.412 1.00 0.00 H HETATM 125 H74 UNL 1 -10.820 -10.245 0.805 1.00 0.00 H HETATM 126 H75 UNL 1 -9.348 -9.995 -0.281 1.00 0.00 H CONECT 1 2 52 53 54 CONECT 2 3 55 56 CONECT 3 4 4 57 CONECT 4 5 58 CONECT 5 6 59 60 CONECT 6 7 7 61 CONECT 7 8 62 CONECT 8 9 9 63 CONECT 9 10 64 CONECT 10 11 12 65 CONECT 11 66 CONECT 12 13 67 68 CONECT 13 14 69 70 CONECT 14 15 71 72 CONECT 15 16 73 74 CONECT 16 17 75 76 CONECT 17 18 77 78 CONECT 18 19 79 80 CONECT 19 20 20 21 CONECT 21 22 81 CONECT 22 23 35 82 CONECT 23 24 83 84 CONECT 24 25 CONECT 25 26 26 27 28 CONECT 28 29 CONECT 29 30 85 86 CONECT 30 31 87 88 CONECT 31 32 33 34 CONECT 32 89 90 91 CONECT 33 92 93 94 CONECT 34 95 96 97 CONECT 35 36 37 98 CONECT 36 99 CONECT 37 38 38 100 CONECT 38 39 101 CONECT 39 40 102 103 CONECT 40 41 104 105 CONECT 41 42 106 107 CONECT 42 43 108 109 CONECT 43 44 110 111 CONECT 44 45 112 113 CONECT 45 46 114 115 CONECT 46 47 116 117 CONECT 47 48 48 118 CONECT 48 49 119 CONECT 49 50 120 121 CONECT 50 51 122 123 CONECT 51 124 125 126 END