COMPND HMDB0032720 HETATM 1 O1 UNL 1 13.097 -0.496 -0.519 1.00 0.00 O HETATM 2 C1 UNL 1 13.256 0.739 -0.439 1.00 0.00 C HETATM 3 O2 UNL 1 12.233 1.446 0.213 1.00 0.00 O HETATM 4 C2 UNL 1 11.090 0.800 0.731 1.00 0.00 C HETATM 5 O3 UNL 1 9.925 1.203 0.087 1.00 0.00 O HETATM 6 C3 UNL 1 8.990 1.695 0.978 1.00 0.00 C HETATM 7 C4 UNL 1 7.752 2.179 0.268 1.00 0.00 C HETATM 8 O4 UNL 1 6.591 2.070 0.936 1.00 0.00 O HETATM 9 C5 UNL 1 5.608 1.302 1.351 1.00 0.00 C HETATM 10 O5 UNL 1 5.396 1.252 2.632 1.00 0.00 O HETATM 11 C6 UNL 1 4.681 0.473 0.557 1.00 0.00 C HETATM 12 C7 UNL 1 3.373 0.464 1.067 1.00 0.00 C HETATM 13 C8 UNL 1 2.318 -0.159 0.453 1.00 0.00 C HETATM 14 O6 UNL 1 1.031 -0.117 1.085 1.00 0.00 O HETATM 15 C9 UNL 1 0.474 -1.422 1.208 1.00 0.00 C HETATM 16 C10 UNL 1 -0.843 -1.665 0.953 1.00 0.00 C HETATM 17 C11 UNL 1 -1.852 -0.633 0.773 1.00 0.00 C HETATM 18 O7 UNL 1 -1.541 0.555 1.023 1.00 0.00 O HETATM 19 O8 UNL 1 -3.149 -0.861 0.349 1.00 0.00 O HETATM 20 C12 UNL 1 -4.178 0.062 0.243 1.00 0.00 C HETATM 21 O9 UNL 1 -4.463 0.520 -1.069 1.00 0.00 O HETATM 22 C13 UNL 1 -5.445 1.490 -0.949 1.00 0.00 C HETATM 23 C14 UNL 1 -5.391 2.631 -1.870 1.00 0.00 C HETATM 24 O10 UNL 1 -6.534 3.030 -2.476 1.00 0.00 O HETATM 25 C15 UNL 1 -7.677 2.796 -3.059 1.00 0.00 C HETATM 26 O11 UNL 1 -7.721 2.008 -4.117 1.00 0.00 O HETATM 27 C16 UNL 1 -8.968 3.347 -2.647 1.00 0.00 C HETATM 28 C17 UNL 1 -10.083 2.988 -3.383 1.00 0.00 C HETATM 29 C18 UNL 1 -11.358 3.525 -3.187 1.00 0.00 C HETATM 30 O12 UNL 1 -12.408 3.103 -3.971 1.00 0.00 O HETATM 31 C19 UNL 1 -11.547 4.462 -2.223 1.00 0.00 C HETATM 32 O13 UNL 1 -12.781 5.063 -1.953 1.00 0.00 O HETATM 33 C20 UNL 1 -10.459 4.857 -1.449 1.00 0.00 C HETATM 34 O14 UNL 1 -10.613 5.813 -0.455 1.00 0.00 O HETATM 35 C21 UNL 1 -9.179 4.314 -1.643 1.00 0.00 C HETATM 36 C22 UNL 1 -8.156 4.800 -0.707 1.00 0.00 C HETATM 37 C23 UNL 1 -7.430 3.996 0.186 1.00 0.00 C HETATM 38 C24 UNL 1 -6.466 4.604 0.977 1.00 0.00 C HETATM 39 C25 UNL 1 -6.226 5.964 0.897 1.00 0.00 C HETATM 40 O15 UNL 1 -5.263 6.599 1.675 1.00 0.00 O HETATM 41 C26 UNL 1 -6.959 6.766 0.007 1.00 0.00 C HETATM 42 O16 UNL 1 -6.705 8.127 -0.054 1.00 0.00 O HETATM 43 C27 UNL 1 -7.916 6.203 -0.791 1.00 0.00 C HETATM 44 O17 UNL 1 -8.672 6.932 -1.680 1.00 0.00 O HETATM 45 C28 UNL 1 -7.665 2.587 0.488 1.00 0.00 C HETATM 46 O18 UNL 1 -7.779 2.333 1.788 1.00 0.00 O HETATM 47 O19 UNL 1 -7.787 1.515 -0.362 1.00 0.00 O HETATM 48 C29 UNL 1 -6.787 0.758 -0.977 1.00 0.00 C HETATM 49 C30 UNL 1 -6.506 -0.589 -0.379 1.00 0.00 C HETATM 50 O20 UNL 1 -7.645 -1.215 0.140 1.00 0.00 O HETATM 51 C31 UNL 1 -7.921 -2.523 -0.278 1.00 0.00 C HETATM 52 O21 UNL 1 -7.103 -3.037 -1.110 1.00 0.00 O HETATM 53 C32 UNL 1 -9.068 -3.291 0.186 1.00 0.00 C HETATM 54 C33 UNL 1 -9.231 -4.581 -0.299 1.00 0.00 C HETATM 55 C34 UNL 1 -10.274 -5.384 0.101 1.00 0.00 C HETATM 56 O22 UNL 1 -10.451 -6.684 -0.383 1.00 0.00 O HETATM 57 C35 UNL 1 -11.170 -4.883 1.006 1.00 0.00 C HETATM 58 O23 UNL 1 -12.250 -5.665 1.449 1.00 0.00 O HETATM 59 C36 UNL 1 -11.014 -3.602 1.490 1.00 0.00 C HETATM 60 O24 UNL 1 -11.931 -3.100 2.409 1.00 0.00 O HETATM 61 C37 UNL 1 -9.958 -2.801 1.078 1.00 0.00 C HETATM 62 C38 UNL 1 -5.480 -0.469 0.777 1.00 0.00 C HETATM 63 O25 UNL 1 -5.271 -1.860 1.093 1.00 0.00 O HETATM 64 C39 UNL 1 -5.607 -2.476 2.259 1.00 0.00 C HETATM 65 O26 UNL 1 -6.121 -1.812 3.164 1.00 0.00 O HETATM 66 C40 UNL 1 -5.351 -3.927 2.407 1.00 0.00 C HETATM 67 C41 UNL 1 -5.668 -4.593 3.559 1.00 0.00 C HETATM 68 C42 UNL 1 -5.442 -5.974 3.677 1.00 0.00 C HETATM 69 O27 UNL 1 -5.780 -6.598 4.869 1.00 0.00 O HETATM 70 C43 UNL 1 -4.897 -6.693 2.640 1.00 0.00 C HETATM 71 O28 UNL 1 -4.667 -8.074 2.751 1.00 0.00 O HETATM 72 C44 UNL 1 -4.575 -6.031 1.480 1.00 0.00 C HETATM 73 O29 UNL 1 -4.035 -6.733 0.434 1.00 0.00 O HETATM 74 C45 UNL 1 -4.803 -4.653 1.368 1.00 0.00 C HETATM 75 C46 UNL 1 -1.265 -2.990 1.069 1.00 0.00 C HETATM 76 C47 UNL 1 -0.424 -4.027 1.427 1.00 0.00 C HETATM 77 O30 UNL 1 -0.928 -5.303 1.518 1.00 0.00 O HETATM 78 C48 UNL 1 0.909 -3.746 1.685 1.00 0.00 C HETATM 79 O31 UNL 1 1.768 -4.757 2.044 1.00 0.00 O HETATM 80 C49 UNL 1 1.342 -2.454 1.574 1.00 0.00 C HETATM 81 O32 UNL 1 2.665 -2.106 1.818 1.00 0.00 O HETATM 82 C50 UNL 1 2.547 -0.807 -0.723 1.00 0.00 C HETATM 83 O33 UNL 1 1.601 -1.451 -1.443 1.00 0.00 O HETATM 84 C51 UNL 1 3.862 -0.815 -1.250 1.00 0.00 C HETATM 85 O34 UNL 1 4.074 -1.496 -2.442 1.00 0.00 O HETATM 86 C52 UNL 1 4.942 -0.175 -0.612 1.00 0.00 C HETATM 87 C53 UNL 1 6.250 -0.363 -1.288 1.00 0.00 C HETATM 88 C54 UNL 1 7.409 -0.882 -0.689 1.00 0.00 C HETATM 89 C55 UNL 1 8.506 -1.128 -1.547 1.00 0.00 C HETATM 90 C56 UNL 1 8.502 -0.887 -2.890 1.00 0.00 C HETATM 91 O35 UNL 1 9.629 -1.156 -3.679 1.00 0.00 O HETATM 92 C57 UNL 1 7.343 -0.368 -3.437 1.00 0.00 C HETATM 93 O36 UNL 1 7.310 -0.109 -4.794 1.00 0.00 O HETATM 94 C58 UNL 1 6.226 -0.104 -2.663 1.00 0.00 C HETATM 95 O37 UNL 1 5.135 0.417 -3.321 1.00 0.00 O HETATM 96 C59 UNL 1 7.690 -1.138 0.691 1.00 0.00 C HETATM 97 O38 UNL 1 7.921 -2.381 0.968 1.00 0.00 O HETATM 98 O39 UNL 1 7.761 -0.291 1.784 1.00 0.00 O HETATM 99 C60 UNL 1 8.636 0.746 2.074 1.00 0.00 C HETATM 100 C61 UNL 1 9.894 0.222 2.776 1.00 0.00 C HETATM 101 O40 UNL 1 9.831 0.411 4.162 1.00 0.00 O HETATM 102 C62 UNL 1 11.079 0.947 2.212 1.00 0.00 C HETATM 103 O41 UNL 1 12.227 0.309 2.699 1.00 0.00 O HETATM 104 C63 UNL 1 14.425 1.394 -0.994 1.00 0.00 C HETATM 105 C64 UNL 1 14.665 2.743 -0.916 1.00 0.00 C HETATM 106 C65 UNL 1 15.795 3.336 -1.476 1.00 0.00 C HETATM 107 O42 UNL 1 16.034 4.702 -1.394 1.00 0.00 O HETATM 108 C66 UNL 1 16.721 2.562 -2.138 1.00 0.00 C HETATM 109 O43 UNL 1 17.863 3.155 -2.705 1.00 0.00 O HETATM 110 C67 UNL 1 16.505 1.203 -2.231 1.00 0.00 C HETATM 111 O44 UNL 1 17.467 0.456 -2.910 1.00 0.00 O HETATM 112 C68 UNL 1 15.386 0.633 -1.675 1.00 0.00 C HETATM 113 H1 UNL 1 11.216 -0.276 0.491 1.00 0.00 H HETATM 114 H2 UNL 1 9.512 2.571 1.494 1.00 0.00 H HETATM 115 H3 UNL 1 7.801 1.900 -0.812 1.00 0.00 H HETATM 116 H4 UNL 1 7.940 3.333 0.163 1.00 0.00 H HETATM 117 H5 UNL 1 3.123 0.959 2.013 1.00 0.00 H HETATM 118 H6 UNL 1 -3.917 1.036 0.753 1.00 0.00 H HETATM 119 H7 UNL 1 -5.398 1.874 0.119 1.00 0.00 H HETATM 120 H8 UNL 1 -4.575 2.485 -2.604 1.00 0.00 H HETATM 121 H9 UNL 1 -4.997 3.537 -1.288 1.00 0.00 H HETATM 122 H10 UNL 1 -9.970 2.236 -4.184 1.00 0.00 H HETATM 123 H11 UNL 1 -13.337 3.463 -3.856 1.00 0.00 H HETATM 124 H12 UNL 1 -13.618 4.865 -2.438 1.00 0.00 H HETATM 125 H13 UNL 1 -11.468 6.261 -0.233 1.00 0.00 H HETATM 126 H14 UNL 1 -5.847 4.088 1.713 1.00 0.00 H HETATM 127 H15 UNL 1 -5.078 7.574 1.627 1.00 0.00 H HETATM 128 H16 UNL 1 -7.221 8.695 -0.685 1.00 0.00 H HETATM 129 H17 UNL 1 -8.608 7.903 -1.819 1.00 0.00 H HETATM 130 H18 UNL 1 -7.002 0.546 -2.036 1.00 0.00 H HETATM 131 H19 UNL 1 -5.978 -1.265 -1.096 1.00 0.00 H HETATM 132 H20 UNL 1 -8.523 -4.975 -1.020 1.00 0.00 H HETATM 133 H21 UNL 1 -9.776 -7.008 -1.050 1.00 0.00 H HETATM 134 H22 UNL 1 -12.349 -6.600 1.089 1.00 0.00 H HETATM 135 H23 UNL 1 -11.852 -2.158 2.779 1.00 0.00 H HETATM 136 H24 UNL 1 -9.842 -1.815 1.451 1.00 0.00 H HETATM 137 H25 UNL 1 -5.913 0.038 1.619 1.00 0.00 H HETATM 138 H26 UNL 1 -6.110 -4.037 4.390 1.00 0.00 H HETATM 139 H27 UNL 1 -6.182 -6.087 5.634 1.00 0.00 H HETATM 140 H28 UNL 1 -4.875 -8.620 3.569 1.00 0.00 H HETATM 141 H29 UNL 1 -3.868 -7.707 0.459 1.00 0.00 H HETATM 142 H30 UNL 1 -4.548 -4.144 0.453 1.00 0.00 H HETATM 143 H31 UNL 1 -2.297 -3.239 0.876 1.00 0.00 H HETATM 144 H32 UNL 1 -0.377 -6.090 1.767 1.00 0.00 H HETATM 145 H33 UNL 1 1.564 -5.730 2.135 1.00 0.00 H HETATM 146 H34 UNL 1 3.310 -2.831 2.086 1.00 0.00 H HETATM 147 H35 UNL 1 0.645 -1.556 -1.298 1.00 0.00 H HETATM 148 H36 UNL 1 3.311 -1.956 -2.914 1.00 0.00 H HETATM 149 H37 UNL 1 9.443 -1.588 -1.161 1.00 0.00 H HETATM 150 H38 UNL 1 9.571 -0.954 -4.655 1.00 0.00 H HETATM 151 H39 UNL 1 6.573 0.260 -5.329 1.00 0.00 H HETATM 152 H40 UNL 1 4.947 0.624 -4.232 1.00 0.00 H HETATM 153 H41 UNL 1 8.124 1.352 2.883 1.00 0.00 H HETATM 154 H42 UNL 1 9.939 -0.847 2.570 1.00 0.00 H HETATM 155 H43 UNL 1 10.767 0.627 4.434 1.00 0.00 H HETATM 156 H44 UNL 1 11.072 2.011 2.500 1.00 0.00 H HETATM 157 H45 UNL 1 12.939 0.993 2.813 1.00 0.00 H HETATM 158 H46 UNL 1 13.925 3.348 -0.391 1.00 0.00 H HETATM 159 H47 UNL 1 15.342 5.259 -0.896 1.00 0.00 H HETATM 160 H48 UNL 1 18.027 4.126 -2.639 1.00 0.00 H HETATM 161 H49 UNL 1 18.287 0.881 -3.311 1.00 0.00 H HETATM 162 H50 UNL 1 15.255 -0.434 -1.774 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 104 CONECT 3 4 CONECT 4 5 102 113 CONECT 5 6 CONECT 6 7 99 114 CONECT 7 8 115 116 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 12 86 CONECT 12 13 117 CONECT 13 14 82 82 CONECT 14 15 CONECT 15 16 80 80 CONECT 16 17 75 75 CONECT 17 18 18 19 CONECT 19 20 CONECT 20 21 62 118 CONECT 21 22 CONECT 22 23 48 119 CONECT 23 24 120 121 CONECT 24 25 CONECT 25 26 26 27 CONECT 27 28 28 35 CONECT 28 29 122 CONECT 29 30 31 31 CONECT 30 123 CONECT 31 32 33 CONECT 32 124 CONECT 33 34 35 35 CONECT 34 125 CONECT 35 36 CONECT 36 37 37 43 CONECT 37 38 45 CONECT 38 39 39 126 CONECT 39 40 41 CONECT 40 127 CONECT 41 42 43 43 CONECT 42 128 CONECT 43 44 CONECT 44 129 CONECT 45 46 46 47 CONECT 47 48 CONECT 48 49 130 CONECT 49 50 62 131 CONECT 50 51 CONECT 51 52 52 53 CONECT 53 54 54 61 CONECT 54 55 132 CONECT 55 56 57 57 CONECT 56 133 CONECT 57 58 59 CONECT 58 134 CONECT 59 60 61 61 CONECT 60 135 CONECT 61 136 CONECT 62 63 137 CONECT 63 64 CONECT 64 65 65 66 CONECT 66 67 67 74 CONECT 67 68 138 CONECT 68 69 70 70 CONECT 69 139 CONECT 70 71 72 CONECT 71 140 CONECT 72 73 74 74 CONECT 73 141 CONECT 74 142 CONECT 75 76 143 CONECT 76 77 78 78 CONECT 77 144 CONECT 78 79 80 CONECT 79 145 CONECT 80 81 CONECT 81 146 CONECT 82 83 84 CONECT 83 147 CONECT 84 85 86 86 CONECT 85 148 CONECT 86 87 CONECT 87 88 88 94 CONECT 88 89 96 CONECT 89 90 90 149 CONECT 90 91 92 CONECT 91 150 CONECT 92 93 94 94 CONECT 93 151 CONECT 94 95 CONECT 95 152 CONECT 96 97 97 98 CONECT 98 99 CONECT 99 100 153 CONECT 100 101 102 154 CONECT 101 155 CONECT 102 103 156 CONECT 103 157 CONECT 104 105 105 112 CONECT 105 106 158 CONECT 106 107 108 108 CONECT 107 159 CONECT 108 109 110 CONECT 109 160 CONECT 110 111 112 112 CONECT 111 161 CONECT 112 162 END