COMPND HMDB0012914 HETATM 1 C1 UNL 1 -5.306 4.231 0.996 1.00 0.00 C HETATM 2 C2 UNL 1 -5.427 2.692 0.935 1.00 0.00 C HETATM 3 C3 UNL 1 -5.669 2.238 2.359 1.00 0.00 C HETATM 4 C4 UNL 1 -6.639 2.383 0.088 1.00 0.00 C HETATM 5 O1 UNL 1 -7.767 2.946 0.699 1.00 0.00 O HETATM 6 P1 UNL 1 -9.183 2.665 -0.161 1.00 0.00 P HETATM 7 O2 UNL 1 -10.194 3.738 0.207 1.00 0.00 O HETATM 8 O3 UNL 1 -8.887 2.756 -1.817 1.00 0.00 O HETATM 9 O4 UNL 1 -9.829 1.142 0.212 1.00 0.00 O HETATM 10 P2 UNL 1 -10.161 1.061 1.859 1.00 0.00 P HETATM 11 O5 UNL 1 -8.948 0.503 2.558 1.00 0.00 O HETATM 12 O6 UNL 1 -10.517 2.626 2.458 1.00 0.00 O HETATM 13 O7 UNL 1 -11.545 0.126 2.193 1.00 0.00 O HETATM 14 C5 UNL 1 -12.701 0.854 1.908 1.00 0.00 C HETATM 15 C6 UNL 1 -13.917 0.043 2.222 1.00 0.00 C HETATM 16 O8 UNL 1 -15.099 0.681 1.972 1.00 0.00 O HETATM 17 C7 UNL 1 -16.009 -0.248 1.419 1.00 0.00 C HETATM 18 N1 UNL 1 -16.218 0.075 0.064 1.00 0.00 N HETATM 19 C8 UNL 1 -16.130 1.363 -0.380 1.00 0.00 C HETATM 20 N2 UNL 1 -16.361 1.408 -1.676 1.00 0.00 N HETATM 21 C9 UNL 1 -16.603 0.189 -2.124 1.00 0.00 C HETATM 22 C10 UNL 1 -16.896 -0.313 -3.373 1.00 0.00 C HETATM 23 N3 UNL 1 -16.991 0.532 -4.526 1.00 0.00 N HETATM 24 N4 UNL 1 -17.089 -1.653 -3.459 1.00 0.00 N HETATM 25 C11 UNL 1 -16.998 -2.436 -2.391 1.00 0.00 C HETATM 26 N5 UNL 1 -16.713 -1.927 -1.195 1.00 0.00 N HETATM 27 C12 UNL 1 -16.512 -0.640 -1.026 1.00 0.00 C HETATM 28 C13 UNL 1 -15.479 -1.564 1.778 1.00 0.00 C HETATM 29 O9 UNL 1 -15.911 -2.690 1.204 1.00 0.00 O HETATM 30 C14 UNL 1 -13.969 -1.301 1.637 1.00 0.00 C HETATM 31 O10 UNL 1 -13.471 -1.548 0.419 1.00 0.00 O HETATM 32 P3 UNL 1 -12.372 -2.717 0.154 1.00 0.00 P HETATM 33 O11 UNL 1 -12.076 -3.394 1.501 1.00 0.00 O HETATM 34 O12 UNL 1 -10.919 -2.314 -0.520 1.00 0.00 O HETATM 35 O13 UNL 1 -13.076 -3.929 -0.804 1.00 0.00 O HETATM 36 C15 UNL 1 -4.141 2.169 0.394 1.00 0.00 C HETATM 37 O14 UNL 1 -3.957 2.751 -0.901 1.00 0.00 O HETATM 38 C16 UNL 1 -4.025 0.711 0.290 1.00 0.00 C HETATM 39 O15 UNL 1 -3.919 0.195 -0.880 1.00 0.00 O HETATM 40 N6 UNL 1 -4.017 -0.219 1.353 1.00 0.00 N HETATM 41 C17 UNL 1 -3.916 -1.633 1.232 1.00 0.00 C HETATM 42 C18 UNL 1 -2.651 -2.162 0.611 1.00 0.00 C HETATM 43 C19 UNL 1 -1.511 -1.689 1.471 1.00 0.00 C HETATM 44 O16 UNL 1 -1.635 -0.718 2.228 1.00 0.00 O HETATM 45 N7 UNL 1 -0.280 -2.411 1.386 1.00 0.00 N HETATM 46 C20 UNL 1 0.837 -1.975 2.214 1.00 0.00 C HETATM 47 C21 UNL 1 2.017 -2.860 2.131 1.00 0.00 C HETATM 48 S1 UNL 1 2.711 -2.987 0.493 1.00 0.00 S HETATM 49 C22 UNL 1 3.502 -1.514 -0.091 1.00 0.00 C HETATM 50 O17 UNL 1 3.334 -0.465 0.477 1.00 0.00 O HETATM 51 C23 UNL 1 4.394 -1.558 -1.302 1.00 0.00 C HETATM 52 C24 UNL 1 5.072 -0.203 -1.513 1.00 0.00 C HETATM 53 C25 UNL 1 6.030 -0.296 -2.647 1.00 0.00 C HETATM 54 C26 UNL 1 7.323 -0.102 -2.539 1.00 0.00 C HETATM 55 C27 UNL 1 7.992 0.235 -1.277 1.00 0.00 C HETATM 56 C28 UNL 1 8.734 1.522 -1.471 1.00 0.00 C HETATM 57 C29 UNL 1 10.008 1.635 -1.274 1.00 0.00 C HETATM 58 C30 UNL 1 10.875 0.553 -0.841 1.00 0.00 C HETATM 59 C31 UNL 1 12.174 0.789 -0.676 1.00 0.00 C HETATM 60 C32 UNL 1 13.065 -0.290 -0.236 1.00 0.00 C HETATM 61 C33 UNL 1 14.359 -0.080 -0.074 1.00 0.00 C HETATM 62 C34 UNL 1 15.224 -1.183 0.373 1.00 0.00 C HETATM 63 S2 UNL 1 16.912 -0.727 0.680 1.00 0.00 S HETATM 64 C35 UNL 1 17.162 0.194 2.184 1.00 0.00 C HETATM 65 C36 UNL 1 16.568 1.555 2.210 1.00 0.00 C HETATM 66 N8 UNL 1 17.093 2.375 1.149 1.00 0.00 N HETATM 67 C37 UNL 1 15.112 1.628 2.399 1.00 0.00 C HETATM 68 O18 UNL 1 14.492 0.848 3.153 1.00 0.00 O HETATM 69 O19 UNL 1 14.387 2.609 1.713 1.00 0.00 O HETATM 70 C38 UNL 1 15.082 -2.343 -0.582 1.00 0.00 C HETATM 71 O20 UNL 1 15.914 -3.375 -0.172 1.00 0.00 O HETATM 72 C39 UNL 1 15.209 -1.947 -2.005 1.00 0.00 C HETATM 73 C40 UNL 1 16.517 -1.313 -2.389 1.00 0.00 C HETATM 74 C41 UNL 1 16.483 -0.973 -3.874 1.00 0.00 C HETATM 75 C42 UNL 1 17.770 -0.352 -4.256 1.00 0.00 C HETATM 76 O21 UNL 1 17.991 -0.028 -5.463 1.00 0.00 O HETATM 77 O22 UNL 1 18.730 -0.127 -3.288 1.00 0.00 O HETATM 78 H1 UNL 1 -5.727 4.619 1.945 1.00 0.00 H HETATM 79 H2 UNL 1 -4.248 4.539 0.943 1.00 0.00 H HETATM 80 H3 UNL 1 -5.833 4.655 0.135 1.00 0.00 H HETATM 81 H4 UNL 1 -6.433 2.959 2.772 1.00 0.00 H HETATM 82 H5 UNL 1 -6.136 1.242 2.331 1.00 0.00 H HETATM 83 H6 UNL 1 -4.777 2.308 2.981 1.00 0.00 H HETATM 84 H7 UNL 1 -6.555 2.903 -0.909 1.00 0.00 H HETATM 85 H8 UNL 1 -6.772 1.292 -0.010 1.00 0.00 H HETATM 86 H9 UNL 1 -8.994 1.840 -2.217 1.00 0.00 H HETATM 87 H10 UNL 1 -10.596 2.622 3.427 1.00 0.00 H HETATM 88 H11 UNL 1 -12.610 1.130 0.827 1.00 0.00 H HETATM 89 H12 UNL 1 -12.657 1.754 2.580 1.00 0.00 H HETATM 90 H13 UNL 1 -13.901 -0.076 3.353 1.00 0.00 H HETATM 91 H14 UNL 1 -16.956 -0.072 1.970 1.00 0.00 H HETATM 92 H15 UNL 1 -15.903 2.257 0.215 1.00 0.00 H HETATM 93 H16 UNL 1 -17.752 1.196 -4.663 1.00 0.00 H HETATM 94 H17 UNL 1 -16.232 0.444 -5.243 1.00 0.00 H HETATM 95 H18 UNL 1 -17.161 -3.502 -2.503 1.00 0.00 H HETATM 96 H19 UNL 1 -15.616 -1.693 2.897 1.00 0.00 H HETATM 97 H20 UNL 1 -16.779 -2.987 1.575 1.00 0.00 H HETATM 98 H21 UNL 1 -13.465 -2.017 2.349 1.00 0.00 H HETATM 99 H22 UNL 1 -10.612 -1.398 -0.352 1.00 0.00 H HETATM 100 H23 UNL 1 -13.720 -4.428 -0.230 1.00 0.00 H HETATM 101 H24 UNL 1 -3.318 2.585 1.014 1.00 0.00 H HETATM 102 H25 UNL 1 -4.401 3.629 -0.897 1.00 0.00 H HETATM 103 H26 UNL 1 -4.077 0.196 2.334 1.00 0.00 H HETATM 104 H27 UNL 1 -4.104 -2.130 2.228 1.00 0.00 H HETATM 105 H28 UNL 1 -4.772 -2.012 0.597 1.00 0.00 H HETATM 106 H29 UNL 1 -2.593 -3.266 0.651 1.00 0.00 H HETATM 107 H30 UNL 1 -2.534 -1.857 -0.428 1.00 0.00 H HETATM 108 H31 UNL 1 -0.127 -3.225 0.772 1.00 0.00 H HETATM 109 H32 UNL 1 0.490 -1.859 3.265 1.00 0.00 H HETATM 110 H33 UNL 1 1.090 -0.954 1.841 1.00 0.00 H HETATM 111 H34 UNL 1 2.792 -2.530 2.878 1.00 0.00 H HETATM 112 H35 UNL 1 1.681 -3.902 2.431 1.00 0.00 H HETATM 113 H36 UNL 1 3.827 -1.830 -2.196 1.00 0.00 H HETATM 114 H37 UNL 1 5.213 -2.294 -1.163 1.00 0.00 H HETATM 115 H38 UNL 1 4.259 0.498 -1.872 1.00 0.00 H HETATM 116 H39 UNL 1 5.450 0.194 -0.600 1.00 0.00 H HETATM 117 H40 UNL 1 5.629 -0.546 -3.657 1.00 0.00 H HETATM 118 H41 UNL 1 7.936 -0.201 -3.455 1.00 0.00 H HETATM 119 H42 UNL 1 7.293 0.395 -0.453 1.00 0.00 H HETATM 120 H43 UNL 1 8.664 -0.591 -0.955 1.00 0.00 H HETATM 121 H44 UNL 1 8.160 2.395 -1.794 1.00 0.00 H HETATM 122 H45 UNL 1 10.456 2.618 -1.445 1.00 0.00 H HETATM 123 H46 UNL 1 10.540 -0.433 -0.644 1.00 0.00 H HETATM 124 H47 UNL 1 12.604 1.760 -0.855 1.00 0.00 H HETATM 125 H48 UNL 1 12.646 -1.263 -0.052 1.00 0.00 H HETATM 126 H49 UNL 1 14.743 0.891 -0.301 1.00 0.00 H HETATM 127 H50 UNL 1 14.763 -1.558 1.362 1.00 0.00 H HETATM 128 H51 UNL 1 16.742 -0.451 3.025 1.00 0.00 H HETATM 129 H52 UNL 1 18.273 0.322 2.404 1.00 0.00 H HETATM 130 H53 UNL 1 17.014 2.023 3.181 1.00 0.00 H HETATM 131 H54 UNL 1 16.559 2.314 0.260 1.00 0.00 H HETATM 132 H55 UNL 1 18.075 2.048 0.958 1.00 0.00 H HETATM 133 H56 UNL 1 14.846 3.410 1.295 1.00 0.00 H HETATM 134 H57 UNL 1 14.021 -2.734 -0.393 1.00 0.00 H HETATM 135 H58 UNL 1 16.130 -3.228 0.799 1.00 0.00 H HETATM 136 H59 UNL 1 15.129 -2.890 -2.622 1.00 0.00 H HETATM 137 H60 UNL 1 14.358 -1.292 -2.326 1.00 0.00 H HETATM 138 H61 UNL 1 17.323 -2.059 -2.242 1.00 0.00 H HETATM 139 H62 UNL 1 16.730 -0.369 -1.841 1.00 0.00 H HETATM 140 H63 UNL 1 15.648 -0.244 -3.979 1.00 0.00 H HETATM 141 H64 UNL 1 16.280 -1.899 -4.453 1.00 0.00 H HETATM 142 H65 UNL 1 18.556 0.626 -2.626 1.00 0.00 H CONECT 1 2 78 79 80 CONECT 2 3 4 36 CONECT 3 81 82 83 CONECT 4 5 84 85 CONECT 5 6 CONECT 6 7 7 8 9 CONECT 8 86 CONECT 9 10 CONECT 10 11 11 12 13 CONECT 12 87 CONECT 13 14 CONECT 14 15 88 89 CONECT 15 16 30 90 CONECT 16 17 CONECT 17 18 28 91 CONECT 18 19 27 CONECT 19 20 20 92 CONECT 20 21 CONECT 21 22 22 27 CONECT 22 23 24 CONECT 23 93 94 CONECT 24 25 25 CONECT 25 26 95 CONECT 26 27 27 CONECT 28 29 30 96 CONECT 29 97 CONECT 30 31 98 CONECT 31 32 CONECT 32 33 33 34 35 CONECT 34 99 CONECT 35 100 CONECT 36 37 38 101 CONECT 37 102 CONECT 38 39 39 40 CONECT 40 41 103 CONECT 41 42 104 105 CONECT 42 43 106 107 CONECT 43 44 44 45 CONECT 45 46 108 CONECT 46 47 109 110 CONECT 47 48 111 112 CONECT 48 49 CONECT 49 50 50 51 CONECT 51 52 113 114 CONECT 52 53 115 116 CONECT 53 54 54 117 CONECT 54 55 118 CONECT 55 56 119 120 CONECT 56 57 57 121 CONECT 57 58 122 CONECT 58 59 59 123 CONECT 59 60 124 CONECT 60 61 61 125 CONECT 61 62 126 CONECT 62 63 70 127 CONECT 63 64 CONECT 64 65 128 129 CONECT 65 66 67 130 CONECT 66 131 132 CONECT 67 68 68 69 CONECT 69 133 CONECT 70 71 72 134 CONECT 71 135 CONECT 72 73 136 137 CONECT 73 74 138 139 CONECT 74 75 140 141 CONECT 75 76 76 77 CONECT 77 142 END