COMPND HMDB0300019 HETATM 1 C1 UNL 1 18.116 -0.683 1.191 1.00 0.00 C HETATM 2 C2 UNL 1 16.761 -0.276 0.655 1.00 0.00 C HETATM 3 C3 UNL 1 16.035 -1.539 0.240 1.00 0.00 C HETATM 4 C4 UNL 1 14.666 -1.247 -0.306 1.00 0.00 C HETATM 5 C5 UNL 1 14.700 -0.355 -1.526 1.00 0.00 C HETATM 6 C6 UNL 1 13.238 -0.145 -1.951 1.00 0.00 C HETATM 7 O1 UNL 1 13.103 0.658 -3.048 1.00 0.00 O HETATM 8 C7 UNL 1 12.472 0.349 -0.775 1.00 0.00 C HETATM 9 C8 UNL 1 11.189 0.067 -0.570 1.00 0.00 C HETATM 10 C9 UNL 1 10.432 0.561 0.606 1.00 0.00 C HETATM 11 C10 UNL 1 11.356 1.450 1.459 1.00 0.00 C HETATM 12 O2 UNL 1 12.290 0.692 2.127 1.00 0.00 O HETATM 13 C11 UNL 1 10.357 2.102 2.390 1.00 0.00 C HETATM 14 C12 UNL 1 9.124 2.246 1.591 1.00 0.00 C HETATM 15 O3 UNL 1 8.175 2.941 1.905 1.00 0.00 O HETATM 16 C13 UNL 1 9.264 1.400 0.357 1.00 0.00 C HETATM 17 C14 UNL 1 7.948 0.692 0.100 1.00 0.00 C HETATM 18 C15 UNL 1 7.877 -0.190 -1.039 1.00 0.00 C HETATM 19 C16 UNL 1 7.050 -0.024 -2.064 1.00 0.00 C HETATM 20 C17 UNL 1 6.118 1.105 -2.117 1.00 0.00 C HETATM 21 C18 UNL 1 4.667 0.627 -2.173 1.00 0.00 C HETATM 22 C19 UNL 1 3.683 1.758 -2.198 1.00 0.00 C HETATM 23 C20 UNL 1 2.318 1.104 -2.243 1.00 0.00 C HETATM 24 O4 UNL 1 1.666 1.016 -3.301 1.00 0.00 O HETATM 25 O5 UNL 1 1.811 0.603 -1.077 1.00 0.00 O HETATM 26 C21 UNL 1 0.498 -0.050 -1.006 1.00 0.00 C HETATM 27 C22 UNL 1 0.841 -1.507 -0.803 1.00 0.00 C HETATM 28 O6 UNL 1 1.547 -1.773 0.343 1.00 0.00 O HETATM 29 C23 UNL 1 -0.290 0.627 0.027 1.00 0.00 C HETATM 30 O7 UNL 1 -1.570 0.204 0.234 1.00 0.00 O HETATM 31 C24 UNL 1 -2.111 -0.934 0.717 1.00 0.00 C HETATM 32 O8 UNL 1 -1.333 -1.852 1.086 1.00 0.00 O HETATM 33 C25 UNL 1 -3.597 -1.142 0.829 1.00 0.00 C HETATM 34 C26 UNL 1 -4.005 -2.456 0.191 1.00 0.00 C HETATM 35 C27 UNL 1 -5.464 -2.704 0.352 1.00 0.00 C HETATM 36 C28 UNL 1 -6.354 -1.630 -0.225 1.00 0.00 C HETATM 37 C29 UNL 1 -7.797 -2.021 0.010 1.00 0.00 C HETATM 38 C30 UNL 1 -8.743 -0.992 -0.523 1.00 0.00 C HETATM 39 C31 UNL 1 -8.577 0.374 0.129 1.00 0.00 C HETATM 40 C32 UNL 1 -8.829 0.206 1.596 1.00 0.00 C HETATM 41 C33 UNL 1 -8.732 1.396 2.441 1.00 0.00 C HETATM 42 C34 UNL 1 -9.624 2.555 2.322 1.00 0.00 C HETATM 43 C35 UNL 1 -11.061 2.429 2.607 1.00 0.00 C HETATM 44 C36 UNL 1 -11.950 1.607 1.770 1.00 0.00 C HETATM 45 C37 UNL 1 -12.080 2.112 0.346 1.00 0.00 C HETATM 46 C38 UNL 1 -12.960 1.236 -0.512 1.00 0.00 C HETATM 47 C39 UNL 1 -14.352 1.147 0.022 1.00 0.00 C HETATM 48 C40 UNL 1 -15.213 0.294 -0.858 1.00 0.00 C HETATM 49 C41 UNL 1 -14.696 -1.100 -0.957 1.00 0.00 C HETATM 50 C42 UNL 1 -15.629 -1.922 -1.867 1.00 0.00 C HETATM 51 C43 UNL 1 -14.670 -1.721 0.444 1.00 0.00 C HETATM 52 H1 UNL 1 18.925 -0.559 0.425 1.00 0.00 H HETATM 53 H2 UNL 1 18.139 -1.707 1.602 1.00 0.00 H HETATM 54 H3 UNL 1 18.406 0.028 2.019 1.00 0.00 H HETATM 55 H4 UNL 1 16.956 0.336 -0.250 1.00 0.00 H HETATM 56 H5 UNL 1 16.241 0.274 1.450 1.00 0.00 H HETATM 57 H6 UNL 1 15.973 -2.173 1.162 1.00 0.00 H HETATM 58 H7 UNL 1 16.685 -2.086 -0.471 1.00 0.00 H HETATM 59 H8 UNL 1 14.193 -2.199 -0.604 1.00 0.00 H HETATM 60 H9 UNL 1 14.057 -0.815 0.510 1.00 0.00 H HETATM 61 H10 UNL 1 15.145 -0.934 -2.371 1.00 0.00 H HETATM 62 H11 UNL 1 15.148 0.625 -1.365 1.00 0.00 H HETATM 63 H12 UNL 1 12.878 -1.166 -2.238 1.00 0.00 H HETATM 64 H13 UNL 1 12.859 1.582 -2.814 1.00 0.00 H HETATM 65 H14 UNL 1 13.016 0.959 -0.078 1.00 0.00 H HETATM 66 H15 UNL 1 10.702 -0.542 -1.297 1.00 0.00 H HETATM 67 H16 UNL 1 10.182 -0.294 1.290 1.00 0.00 H HETATM 68 H17 UNL 1 11.793 2.277 0.858 1.00 0.00 H HETATM 69 H18 UNL 1 12.459 0.990 3.063 1.00 0.00 H HETATM 70 H19 UNL 1 10.676 3.156 2.644 1.00 0.00 H HETATM 71 H20 UNL 1 10.240 1.509 3.305 1.00 0.00 H HETATM 72 H21 UNL 1 9.487 2.143 -0.460 1.00 0.00 H HETATM 73 H22 UNL 1 7.164 1.436 0.232 1.00 0.00 H HETATM 74 H23 UNL 1 7.829 0.019 1.025 1.00 0.00 H HETATM 75 H24 UNL 1 8.506 -1.093 -1.121 1.00 0.00 H HETATM 76 H25 UNL 1 7.059 -0.747 -2.905 1.00 0.00 H HETATM 77 H26 UNL 1 6.262 1.917 -1.423 1.00 0.00 H HETATM 78 H27 UNL 1 6.272 1.573 -3.146 1.00 0.00 H HETATM 79 H28 UNL 1 4.497 0.009 -1.272 1.00 0.00 H HETATM 80 H29 UNL 1 4.488 0.007 -3.070 1.00 0.00 H HETATM 81 H30 UNL 1 3.725 2.297 -1.229 1.00 0.00 H HETATM 82 H31 UNL 1 3.804 2.425 -3.063 1.00 0.00 H HETATM 83 H32 UNL 1 0.015 0.019 -2.002 1.00 0.00 H HETATM 84 H33 UNL 1 1.600 -1.741 -1.643 1.00 0.00 H HETATM 85 H34 UNL 1 0.012 -2.169 -1.053 1.00 0.00 H HETATM 86 H35 UNL 1 2.106 -2.574 0.202 1.00 0.00 H HETATM 87 H36 UNL 1 0.305 0.640 1.027 1.00 0.00 H HETATM 88 H37 UNL 1 -0.307 1.741 -0.282 1.00 0.00 H HETATM 89 H38 UNL 1 -4.159 -0.299 0.442 1.00 0.00 H HETATM 90 H39 UNL 1 -3.797 -1.253 1.932 1.00 0.00 H HETATM 91 H40 UNL 1 -3.720 -2.397 -0.890 1.00 0.00 H HETATM 92 H41 UNL 1 -3.398 -3.247 0.681 1.00 0.00 H HETATM 93 H42 UNL 1 -5.710 -3.633 -0.240 1.00 0.00 H HETATM 94 H43 UNL 1 -5.767 -2.902 1.395 1.00 0.00 H HETATM 95 H44 UNL 1 -6.196 -1.570 -1.327 1.00 0.00 H HETATM 96 H45 UNL 1 -6.143 -0.656 0.218 1.00 0.00 H HETATM 97 H46 UNL 1 -7.968 -2.284 1.079 1.00 0.00 H HETATM 98 H47 UNL 1 -8.043 -2.974 -0.543 1.00 0.00 H HETATM 99 H48 UNL 1 -8.604 -0.939 -1.616 1.00 0.00 H HETATM 100 H49 UNL 1 -9.790 -1.312 -0.266 1.00 0.00 H HETATM 101 H50 UNL 1 -7.530 0.751 -0.013 1.00 0.00 H HETATM 102 H51 UNL 1 -9.229 1.052 -0.410 1.00 0.00 H HETATM 103 H52 UNL 1 -9.743 -0.415 1.731 1.00 0.00 H HETATM 104 H53 UNL 1 -7.980 -0.485 1.947 1.00 0.00 H HETATM 105 H54 UNL 1 -8.723 1.038 3.526 1.00 0.00 H HETATM 106 H55 UNL 1 -7.636 1.756 2.343 1.00 0.00 H HETATM 107 H56 UNL 1 -9.428 3.094 1.341 1.00 0.00 H HETATM 108 H57 UNL 1 -9.230 3.332 3.069 1.00 0.00 H HETATM 109 H58 UNL 1 -11.128 1.979 3.663 1.00 0.00 H HETATM 110 H59 UNL 1 -11.501 3.462 2.799 1.00 0.00 H HETATM 111 H60 UNL 1 -11.813 0.536 1.867 1.00 0.00 H HETATM 112 H61 UNL 1 -13.006 1.777 2.200 1.00 0.00 H HETATM 113 H62 UNL 1 -12.618 3.115 0.359 1.00 0.00 H HETATM 114 H63 UNL 1 -11.102 2.209 -0.112 1.00 0.00 H HETATM 115 H64 UNL 1 -12.486 0.251 -0.707 1.00 0.00 H HETATM 116 H65 UNL 1 -12.990 1.736 -1.522 1.00 0.00 H HETATM 117 H66 UNL 1 -14.344 0.791 1.076 1.00 0.00 H HETATM 118 H67 UNL 1 -14.783 2.186 0.089 1.00 0.00 H HETATM 119 H68 UNL 1 -16.278 0.335 -0.512 1.00 0.00 H HETATM 120 H69 UNL 1 -15.252 0.716 -1.905 1.00 0.00 H HETATM 121 H70 UNL 1 -13.703 -1.154 -1.399 1.00 0.00 H HETATM 122 H71 UNL 1 -16.417 -2.390 -1.217 1.00 0.00 H HETATM 123 H72 UNL 1 -16.070 -1.291 -2.650 1.00 0.00 H HETATM 124 H73 UNL 1 -15.017 -2.707 -2.349 1.00 0.00 H HETATM 125 H74 UNL 1 -14.461 -2.800 0.348 1.00 0.00 H HETATM 126 H75 UNL 1 -13.807 -1.225 0.969 1.00 0.00 H HETATM 127 H76 UNL 1 -15.596 -1.495 0.995 1.00 0.00 H CONECT 1 2 52 53 54 CONECT 2 3 55 56 CONECT 3 4 57 58 CONECT 4 5 59 60 CONECT 5 6 61 62 CONECT 6 7 8 63 CONECT 7 64 CONECT 8 9 9 65 CONECT 9 10 66 CONECT 10 11 16 67 CONECT 11 12 13 68 CONECT 12 69 CONECT 13 14 70 71 CONECT 14 15 15 16 CONECT 16 17 72 CONECT 17 18 73 74 CONECT 18 19 19 75 CONECT 19 20 76 CONECT 20 21 77 78 CONECT 21 22 79 80 CONECT 22 23 81 82 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 29 83 CONECT 27 28 84 85 CONECT 28 86 CONECT 29 30 87 88 CONECT 30 31 CONECT 31 32 32 33 CONECT 33 34 89 90 CONECT 34 35 91 92 CONECT 35 36 93 94 CONECT 36 37 95 96 CONECT 37 38 97 98 CONECT 38 39 99 100 CONECT 39 40 101 102 CONECT 40 41 103 104 CONECT 41 42 105 106 CONECT 42 43 107 108 CONECT 43 44 109 110 CONECT 44 45 111 112 CONECT 45 46 113 114 CONECT 46 47 115 116 CONECT 47 48 117 118 CONECT 48 49 119 120 CONECT 49 50 51 121 CONECT 50 122 123 124 CONECT 51 125 126 127 END