COMPND HMDB0300956 HETATM 1 C1 UNL 1 15.015 0.414 -2.576 1.00 0.00 C HETATM 2 C2 UNL 1 13.596 0.871 -2.962 1.00 0.00 C HETATM 3 C3 UNL 1 13.394 2.232 -2.339 1.00 0.00 C HETATM 4 C4 UNL 1 13.503 2.305 -0.883 1.00 0.00 C HETATM 5 C5 UNL 1 12.603 1.646 0.060 1.00 0.00 C HETATM 6 C6 UNL 1 11.197 2.021 0.215 1.00 0.00 C HETATM 7 C7 UNL 1 10.247 1.832 -0.885 1.00 0.00 C HETATM 8 C8 UNL 1 10.095 0.405 -1.242 1.00 0.00 C HETATM 9 C9 UNL 1 9.032 -0.340 -1.197 1.00 0.00 C HETATM 10 C10 UNL 1 7.688 0.107 -0.755 1.00 0.00 C HETATM 11 C11 UNL 1 7.314 -0.757 0.427 1.00 0.00 C HETATM 12 O1 UNL 1 7.644 -0.415 1.518 1.00 0.00 O HETATM 13 S1 UNL 1 6.397 -2.252 0.157 1.00 0.00 S HETATM 14 C12 UNL 1 6.313 -3.162 1.704 1.00 0.00 C HETATM 15 C13 UNL 1 5.439 -2.472 2.685 1.00 0.00 C HETATM 16 N1 UNL 1 4.086 -2.414 2.187 1.00 0.00 N HETATM 17 C14 UNL 1 3.074 -1.819 2.955 1.00 0.00 C HETATM 18 O2 UNL 1 3.359 -1.323 4.075 1.00 0.00 O HETATM 19 C15 UNL 1 1.685 -1.787 2.442 1.00 0.00 C HETATM 20 C16 UNL 1 0.760 -1.132 3.418 1.00 0.00 C HETATM 21 N2 UNL 1 -0.628 -1.121 2.946 1.00 0.00 N HETATM 22 C17 UNL 1 -1.352 -2.303 2.673 1.00 0.00 C HETATM 23 O3 UNL 1 -0.716 -3.400 2.872 1.00 0.00 O HETATM 24 C18 UNL 1 -2.725 -2.262 2.205 1.00 0.00 C HETATM 25 O4 UNL 1 -3.181 -3.621 2.251 1.00 0.00 O HETATM 26 C19 UNL 1 -2.996 -1.779 0.834 1.00 0.00 C HETATM 27 C20 UNL 1 -2.303 -2.608 -0.237 1.00 0.00 C HETATM 28 C21 UNL 1 -4.489 -1.929 0.550 1.00 0.00 C HETATM 29 C22 UNL 1 -2.594 -0.354 0.582 1.00 0.00 C HETATM 30 O5 UNL 1 -2.929 0.005 -0.760 1.00 0.00 O HETATM 31 P1 UNL 1 -2.496 1.597 -1.055 1.00 0.00 P HETATM 32 O6 UNL 1 -1.549 1.639 -2.226 1.00 0.00 O HETATM 33 O7 UNL 1 -1.760 2.307 0.301 1.00 0.00 O HETATM 34 O8 UNL 1 -3.855 2.540 -1.469 1.00 0.00 O HETATM 35 P2 UNL 1 -5.000 1.634 -2.282 1.00 0.00 P HETATM 36 O9 UNL 1 -4.415 0.256 -2.552 1.00 0.00 O HETATM 37 O10 UNL 1 -5.230 2.371 -3.806 1.00 0.00 O HETATM 38 O11 UNL 1 -6.462 1.481 -1.478 1.00 0.00 O HETATM 39 C23 UNL 1 -6.629 2.408 -0.478 1.00 0.00 C HETATM 40 C24 UNL 1 -7.910 2.325 0.265 1.00 0.00 C HETATM 41 O12 UNL 1 -8.134 1.110 0.923 1.00 0.00 O HETATM 42 C25 UNL 1 -9.474 1.137 1.281 1.00 0.00 C HETATM 43 N3 UNL 1 -10.033 -0.196 1.195 1.00 0.00 N HETATM 44 C26 UNL 1 -11.292 -0.571 1.575 1.00 0.00 C HETATM 45 N4 UNL 1 -11.481 -1.881 1.362 1.00 0.00 N HETATM 46 C27 UNL 1 -10.365 -2.390 0.844 1.00 0.00 C HETATM 47 C28 UNL 1 -10.037 -3.672 0.448 1.00 0.00 C HETATM 48 N5 UNL 1 -10.924 -4.769 0.539 1.00 0.00 N HETATM 49 N6 UNL 1 -8.808 -3.876 -0.045 1.00 0.00 N HETATM 50 C29 UNL 1 -7.931 -2.837 -0.142 1.00 0.00 C HETATM 51 N7 UNL 1 -8.258 -1.595 0.245 1.00 0.00 N HETATM 52 C30 UNL 1 -9.466 -1.342 0.741 1.00 0.00 C HETATM 53 C31 UNL 1 -10.220 2.011 0.334 1.00 0.00 C HETATM 54 O13 UNL 1 -10.790 3.048 1.046 1.00 0.00 O HETATM 55 C32 UNL 1 -9.137 2.508 -0.601 1.00 0.00 C HETATM 56 O14 UNL 1 -9.351 3.831 -0.979 1.00 0.00 O HETATM 57 P3 UNL 1 -9.483 3.825 -2.678 1.00 0.00 P HETATM 58 O15 UNL 1 -8.872 2.560 -3.258 1.00 0.00 O HETATM 59 O16 UNL 1 -8.715 5.140 -3.379 1.00 0.00 O HETATM 60 O17 UNL 1 -11.139 3.775 -3.034 1.00 0.00 O HETATM 61 H1 UNL 1 15.686 1.263 -2.799 1.00 0.00 H HETATM 62 H2 UNL 1 15.240 -0.481 -3.215 1.00 0.00 H HETATM 63 H3 UNL 1 14.967 0.168 -1.498 1.00 0.00 H HETATM 64 H4 UNL 1 13.650 1.028 -4.065 1.00 0.00 H HETATM 65 H5 UNL 1 12.872 0.117 -2.762 1.00 0.00 H HETATM 66 H6 UNL 1 12.560 2.720 -2.843 1.00 0.00 H HETATM 67 H7 UNL 1 14.316 2.825 -2.731 1.00 0.00 H HETATM 68 H8 UNL 1 14.598 1.979 -0.647 1.00 0.00 H HETATM 69 H9 UNL 1 13.605 3.428 -0.637 1.00 0.00 H HETATM 70 H10 UNL 1 12.628 0.509 -0.043 1.00 0.00 H HETATM 71 H11 UNL 1 13.083 1.774 1.107 1.00 0.00 H HETATM 72 H12 UNL 1 11.084 3.061 0.686 1.00 0.00 H HETATM 73 H13 UNL 1 10.799 1.370 1.082 1.00 0.00 H HETATM 74 H14 UNL 1 10.581 2.439 -1.778 1.00 0.00 H HETATM 75 H15 UNL 1 9.250 2.300 -0.645 1.00 0.00 H HETATM 76 H16 UNL 1 11.016 -0.115 -1.590 1.00 0.00 H HETATM 77 H17 UNL 1 9.056 -1.412 -1.504 1.00 0.00 H HETATM 78 H18 UNL 1 6.983 -0.043 -1.601 1.00 0.00 H HETATM 79 H19 UNL 1 7.656 1.163 -0.475 1.00 0.00 H HETATM 80 H20 UNL 1 7.366 -3.212 2.098 1.00 0.00 H HETATM 81 H21 UNL 1 5.938 -4.193 1.469 1.00 0.00 H HETATM 82 H22 UNL 1 5.812 -1.412 2.761 1.00 0.00 H HETATM 83 H23 UNL 1 5.477 -2.949 3.703 1.00 0.00 H HETATM 84 H24 UNL 1 3.876 -2.829 1.231 1.00 0.00 H HETATM 85 H25 UNL 1 1.379 -2.791 2.128 1.00 0.00 H HETATM 86 H26 UNL 1 1.689 -1.169 1.503 1.00 0.00 H HETATM 87 H27 UNL 1 0.773 -1.723 4.381 1.00 0.00 H HETATM 88 H28 UNL 1 1.059 -0.109 3.681 1.00 0.00 H HETATM 89 H29 UNL 1 -1.092 -0.204 2.823 1.00 0.00 H HETATM 90 H30 UNL 1 -3.428 -1.751 2.909 1.00 0.00 H HETATM 91 H31 UNL 1 -2.716 -4.094 2.991 1.00 0.00 H HETATM 92 H32 UNL 1 -1.263 -2.230 -0.448 1.00 0.00 H HETATM 93 H33 UNL 1 -2.851 -2.404 -1.187 1.00 0.00 H HETATM 94 H34 UNL 1 -2.359 -3.683 -0.052 1.00 0.00 H HETATM 95 H35 UNL 1 -5.023 -1.013 0.861 1.00 0.00 H HETATM 96 H36 UNL 1 -4.818 -2.834 1.125 1.00 0.00 H HETATM 97 H37 UNL 1 -4.654 -2.174 -0.523 1.00 0.00 H HETATM 98 H38 UNL 1 -2.939 0.367 1.310 1.00 0.00 H HETATM 99 H39 UNL 1 -1.458 -0.285 0.553 1.00 0.00 H HETATM 100 H40 UNL 1 -1.818 3.295 0.134 1.00 0.00 H HETATM 101 H41 UNL 1 -5.239 1.673 -4.518 1.00 0.00 H HETATM 102 H42 UNL 1 -5.740 2.305 0.198 1.00 0.00 H HETATM 103 H43 UNL 1 -6.546 3.438 -0.887 1.00 0.00 H HETATM 104 H44 UNL 1 -7.924 3.111 1.047 1.00 0.00 H HETATM 105 H45 UNL 1 -9.501 1.530 2.321 1.00 0.00 H HETATM 106 H46 UNL 1 -12.011 0.122 1.989 1.00 0.00 H HETATM 107 H47 UNL 1 -11.015 -5.371 1.387 1.00 0.00 H HETATM 108 H48 UNL 1 -11.520 -4.979 -0.299 1.00 0.00 H HETATM 109 H49 UNL 1 -6.941 -3.039 -0.546 1.00 0.00 H HETATM 110 H50 UNL 1 -11.003 1.440 -0.246 1.00 0.00 H HETATM 111 H51 UNL 1 -11.180 2.793 1.906 1.00 0.00 H HETATM 112 H52 UNL 1 -9.075 1.814 -1.464 1.00 0.00 H HETATM 113 H53 UNL 1 -8.643 4.978 -4.353 1.00 0.00 H HETATM 114 H54 UNL 1 -11.550 4.525 -2.552 1.00 0.00 H CONECT 1 2 61 62 63 CONECT 2 3 64 65 CONECT 3 4 66 67 CONECT 4 5 68 69 CONECT 5 6 70 71 CONECT 6 7 72 73 CONECT 7 8 74 75 CONECT 8 9 9 76 CONECT 9 10 77 CONECT 10 11 78 79 CONECT 11 12 12 13 CONECT 13 14 CONECT 14 15 80 81 CONECT 15 16 82 83 CONECT 16 17 84 CONECT 17 18 18 19 CONECT 19 20 85 86 CONECT 20 21 87 88 CONECT 21 22 89 CONECT 22 23 23 24 CONECT 24 25 26 90 CONECT 25 91 CONECT 26 27 28 29 CONECT 27 92 93 94 CONECT 28 95 96 97 CONECT 29 30 98 99 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 33 100 CONECT 34 35 CONECT 35 36 36 37 38 CONECT 37 101 CONECT 38 39 CONECT 39 40 102 103 CONECT 40 41 55 104 CONECT 41 42 CONECT 42 43 53 105 CONECT 43 44 52 CONECT 44 45 45 106 CONECT 45 46 CONECT 46 47 47 52 CONECT 47 48 49 CONECT 48 107 108 CONECT 49 50 50 CONECT 50 51 109 CONECT 51 52 52 CONECT 53 54 55 110 CONECT 54 111 CONECT 55 56 112 CONECT 56 57 CONECT 57 58 58 59 60 CONECT 59 113 CONECT 60 114 END