COMPND HMDB0014260 HETATM 1 N1 UNL 1 12.091 1.471 1.802 1.00 0.00 N HETATM 2 C1 UNL 1 12.178 1.779 0.527 1.00 0.00 C HETATM 3 N2 UNL 1 11.803 3.100 0.124 1.00 0.00 N HETATM 4 N3 UNL 1 12.647 0.837 -0.399 1.00 0.00 N HETATM 5 C2 UNL 1 11.951 -0.245 -0.986 1.00 0.00 C HETATM 6 C3 UNL 1 10.894 0.058 -1.963 1.00 0.00 C HETATM 7 C4 UNL 1 9.700 0.812 -1.681 1.00 0.00 C HETATM 8 C5 UNL 1 8.701 0.303 -0.724 1.00 0.00 C HETATM 9 N4 UNL 1 7.574 1.269 -0.651 1.00 0.00 N HETATM 10 C6 UNL 1 6.243 0.825 -0.838 1.00 0.00 C HETATM 11 O1 UNL 1 6.101 -0.395 -1.058 1.00 0.00 O HETATM 12 C7 UNL 1 5.110 1.740 -0.775 1.00 0.00 C HETATM 13 C8 UNL 1 5.125 2.427 0.623 1.00 0.00 C HETATM 14 C9 UNL 1 3.695 2.954 0.766 1.00 0.00 C HETATM 15 C10 UNL 1 2.994 2.495 -0.490 1.00 0.00 C HETATM 16 N5 UNL 1 3.786 1.271 -0.818 1.00 0.00 N HETATM 17 C11 UNL 1 3.177 0.060 -1.053 1.00 0.00 C HETATM 18 O2 UNL 1 3.804 -0.952 -1.428 1.00 0.00 O HETATM 19 C12 UNL 1 1.683 -0.153 -0.876 1.00 0.00 C HETATM 20 C13 UNL 1 1.379 -0.102 0.604 1.00 0.00 C HETATM 21 S1 UNL 1 -0.183 0.735 0.909 1.00 0.00 S HETATM 22 S2 UNL 1 -0.875 1.575 -0.919 1.00 0.00 S HETATM 23 C14 UNL 1 -1.722 3.146 -0.700 1.00 0.00 C HETATM 24 C15 UNL 1 -3.247 3.007 -0.881 1.00 0.00 C HETATM 25 C16 UNL 1 -3.741 2.307 0.330 1.00 0.00 C HETATM 26 O3 UNL 1 -2.938 1.391 0.762 1.00 0.00 O HETATM 27 N6 UNL 1 -4.924 2.521 1.023 1.00 0.00 N HETATM 28 C17 UNL 1 -6.296 2.458 0.535 1.00 0.00 C HETATM 29 C18 UNL 1 -7.055 3.699 0.904 1.00 0.00 C HETATM 30 C19 UNL 1 -8.451 3.598 0.425 1.00 0.00 C HETATM 31 C20 UNL 1 -8.912 4.101 -0.769 1.00 0.00 C HETATM 32 C21 UNL 1 -10.237 3.974 -1.167 1.00 0.00 C HETATM 33 C22 UNL 1 -11.143 3.332 -0.365 1.00 0.00 C HETATM 34 O4 UNL 1 -12.470 3.202 -0.757 1.00 0.00 O HETATM 35 C23 UNL 1 -10.660 2.832 0.834 1.00 0.00 C HETATM 36 C24 UNL 1 -9.373 2.938 1.252 1.00 0.00 C HETATM 37 C25 UNL 1 -6.376 2.202 -0.895 1.00 0.00 C HETATM 38 O5 UNL 1 -6.066 3.153 -1.698 1.00 0.00 O HETATM 39 N7 UNL 1 -6.778 0.951 -1.480 1.00 0.00 N HETATM 40 C26 UNL 1 -6.300 -0.335 -0.966 1.00 0.00 C HETATM 41 C27 UNL 1 -7.384 -1.352 -1.224 1.00 0.00 C HETATM 42 C28 UNL 1 -8.673 -1.074 -0.595 1.00 0.00 C HETATM 43 C29 UNL 1 -9.641 -0.409 -1.326 1.00 0.00 C HETATM 44 C30 UNL 1 -10.866 -0.135 -0.757 1.00 0.00 C HETATM 45 C31 UNL 1 -11.132 -0.526 0.551 1.00 0.00 C HETATM 46 C32 UNL 1 -10.154 -1.190 1.270 1.00 0.00 C HETATM 47 C33 UNL 1 -8.939 -1.469 0.723 1.00 0.00 C HETATM 48 C34 UNL 1 -5.079 -0.755 -1.731 1.00 0.00 C HETATM 49 O6 UNL 1 -5.352 -0.995 -2.967 1.00 0.00 O HETATM 50 N8 UNL 1 -3.775 -0.900 -1.270 1.00 0.00 N HETATM 51 C35 UNL 1 -3.253 -1.758 -0.223 1.00 0.00 C HETATM 52 C36 UNL 1 -4.109 -1.892 0.956 1.00 0.00 C HETATM 53 C37 UNL 1 -3.622 -2.753 2.074 1.00 0.00 C HETATM 54 C38 UNL 1 -3.494 -4.190 1.797 1.00 0.00 C HETATM 55 N9 UNL 1 -2.589 -5.034 2.511 1.00 0.00 N HETATM 56 O7 UNL 1 -4.184 -4.753 0.915 1.00 0.00 O HETATM 57 C39 UNL 1 -2.733 -3.011 -0.749 1.00 0.00 C HETATM 58 O8 UNL 1 -3.403 -3.586 -1.680 1.00 0.00 O HETATM 59 N10 UNL 1 -1.541 -3.669 -0.335 1.00 0.00 N HETATM 60 C40 UNL 1 -0.316 -2.891 -0.051 1.00 0.00 C HETATM 61 C41 UNL 1 0.669 -3.888 0.492 1.00 0.00 C HETATM 62 C42 UNL 1 0.894 -4.929 -0.553 1.00 0.00 C HETATM 63 N11 UNL 1 1.784 -6.018 -0.352 1.00 0.00 N HETATM 64 O9 UNL 1 0.284 -4.843 -1.637 1.00 0.00 O HETATM 65 C43 UNL 1 0.168 -2.206 -1.270 1.00 0.00 C HETATM 66 O10 UNL 1 -0.589 -2.382 -2.309 1.00 0.00 O HETATM 67 N12 UNL 1 1.291 -1.420 -1.461 1.00 0.00 N HETATM 68 C44 UNL 1 9.082 0.120 0.678 1.00 0.00 C HETATM 69 O11 UNL 1 9.068 1.114 1.451 1.00 0.00 O HETATM 70 N13 UNL 1 9.453 -1.144 1.172 1.00 0.00 N HETATM 71 C45 UNL 1 9.827 -1.349 2.563 1.00 0.00 C HETATM 72 C46 UNL 1 10.164 -2.789 2.797 1.00 0.00 C HETATM 73 N14 UNL 1 10.096 -3.744 1.741 1.00 0.00 N HETATM 74 O12 UNL 1 10.507 -3.114 3.958 1.00 0.00 O HETATM 75 H1 UNL 1 11.760 2.184 2.463 1.00 0.00 H HETATM 76 H2 UNL 1 12.522 3.733 -0.297 1.00 0.00 H HETATM 77 H3 UNL 1 10.808 3.368 0.273 1.00 0.00 H HETATM 78 H4 UNL 1 13.669 0.965 -0.695 1.00 0.00 H HETATM 79 H5 UNL 1 11.673 -0.952 -0.165 1.00 0.00 H HETATM 80 H6 UNL 1 12.713 -0.923 -1.563 1.00 0.00 H HETATM 81 H7 UNL 1 11.407 0.557 -2.870 1.00 0.00 H HETATM 82 H8 UNL 1 10.544 -0.944 -2.446 1.00 0.00 H HETATM 83 H9 UNL 1 9.118 0.873 -2.689 1.00 0.00 H HETATM 84 H10 UNL 1 9.929 1.892 -1.425 1.00 0.00 H HETATM 85 H11 UNL 1 8.251 -0.653 -1.122 1.00 0.00 H HETATM 86 H12 UNL 1 7.795 2.240 -0.466 1.00 0.00 H HETATM 87 H13 UNL 1 5.280 2.581 -1.512 1.00 0.00 H HETATM 88 H14 UNL 1 5.360 1.645 1.368 1.00 0.00 H HETATM 89 H15 UNL 1 5.810 3.275 0.604 1.00 0.00 H HETATM 90 H16 UNL 1 3.702 4.061 0.861 1.00 0.00 H HETATM 91 H17 UNL 1 3.220 2.570 1.688 1.00 0.00 H HETATM 92 H18 UNL 1 3.172 3.201 -1.337 1.00 0.00 H HETATM 93 H19 UNL 1 1.960 2.313 -0.309 1.00 0.00 H HETATM 94 H20 UNL 1 1.208 0.720 -1.340 1.00 0.00 H HETATM 95 H21 UNL 1 1.437 -1.100 1.080 1.00 0.00 H HETATM 96 H22 UNL 1 2.182 0.484 1.089 1.00 0.00 H HETATM 97 H23 UNL 1 -1.384 3.926 -1.408 1.00 0.00 H HETATM 98 H24 UNL 1 -1.573 3.532 0.322 1.00 0.00 H HETATM 99 H25 UNL 1 -3.432 2.427 -1.809 1.00 0.00 H HETATM 100 H26 UNL 1 -3.613 4.056 -0.959 1.00 0.00 H HETATM 101 H27 UNL 1 -4.853 2.760 2.062 1.00 0.00 H HETATM 102 H28 UNL 1 -6.836 1.616 1.068 1.00 0.00 H HETATM 103 H29 UNL 1 -7.066 3.831 2.026 1.00 0.00 H HETATM 104 H30 UNL 1 -6.624 4.618 0.456 1.00 0.00 H HETATM 105 H31 UNL 1 -8.249 4.630 -1.435 1.00 0.00 H HETATM 106 H32 UNL 1 -10.559 4.385 -2.114 1.00 0.00 H HETATM 107 H33 UNL 1 -13.088 3.965 -0.464 1.00 0.00 H HETATM 108 H34 UNL 1 -11.396 2.325 1.458 1.00 0.00 H HETATM 109 H35 UNL 1 -9.072 2.523 2.198 1.00 0.00 H HETATM 110 H36 UNL 1 -7.418 1.011 -2.298 1.00 0.00 H HETATM 111 H37 UNL 1 -6.119 -0.159 0.097 1.00 0.00 H HETATM 112 H38 UNL 1 -7.470 -1.513 -2.327 1.00 0.00 H HETATM 113 H39 UNL 1 -6.996 -2.337 -0.831 1.00 0.00 H HETATM 114 H40 UNL 1 -9.499 -0.089 -2.336 1.00 0.00 H HETATM 115 H41 UNL 1 -11.611 0.380 -1.330 1.00 0.00 H HETATM 116 H42 UNL 1 -12.083 -0.307 0.973 1.00 0.00 H HETATM 117 H43 UNL 1 -10.394 -1.484 2.294 1.00 0.00 H HETATM 118 H44 UNL 1 -8.201 -1.982 1.297 1.00 0.00 H HETATM 119 H45 UNL 1 -3.048 -0.304 -1.764 1.00 0.00 H HETATM 120 H46 UNL 1 -2.319 -1.202 0.161 1.00 0.00 H HETATM 121 H47 UNL 1 -4.311 -0.872 1.438 1.00 0.00 H HETATM 122 H48 UNL 1 -5.147 -2.246 0.738 1.00 0.00 H HETATM 123 H49 UNL 1 -2.665 -2.361 2.516 1.00 0.00 H HETATM 124 H50 UNL 1 -4.331 -2.697 2.966 1.00 0.00 H HETATM 125 H51 UNL 1 -2.637 -4.985 3.564 1.00 0.00 H HETATM 126 H52 UNL 1 -1.945 -5.638 1.980 1.00 0.00 H HETATM 127 H53 UNL 1 -1.586 -4.703 -0.256 1.00 0.00 H HETATM 128 H54 UNL 1 -0.623 -2.220 0.765 1.00 0.00 H HETATM 129 H55 UNL 1 1.638 -3.440 0.695 1.00 0.00 H HETATM 130 H56 UNL 1 0.196 -4.359 1.383 1.00 0.00 H HETATM 131 H57 UNL 1 1.757 -6.808 -1.027 1.00 0.00 H HETATM 132 H58 UNL 1 2.470 -6.087 0.431 1.00 0.00 H HETATM 133 H59 UNL 1 2.009 -1.785 -2.170 1.00 0.00 H HETATM 134 H60 UNL 1 9.464 -1.955 0.535 1.00 0.00 H HETATM 135 H61 UNL 1 10.668 -0.704 2.886 1.00 0.00 H HETATM 136 H62 UNL 1 8.928 -1.082 3.187 1.00 0.00 H HETATM 137 H63 UNL 1 9.382 -4.489 1.774 1.00 0.00 H HETATM 138 H64 UNL 1 10.769 -3.673 0.956 1.00 0.00 H CONECT 1 2 2 75 CONECT 2 3 4 CONECT 3 76 77 CONECT 4 5 78 CONECT 5 6 79 80 CONECT 6 7 81 82 CONECT 7 8 83 84 CONECT 8 9 68 85 CONECT 9 10 86 CONECT 10 11 11 12 CONECT 12 13 16 87 CONECT 13 14 88 89 CONECT 14 15 90 91 CONECT 15 16 92 93 CONECT 16 17 CONECT 17 18 18 19 CONECT 19 20 67 94 CONECT 20 21 95 96 CONECT 21 22 CONECT 22 23 CONECT 23 24 97 98 CONECT 24 25 99 100 CONECT 25 26 26 27 CONECT 27 28 101 CONECT 28 29 37 102 CONECT 29 30 103 104 CONECT 30 31 31 36 CONECT 31 32 105 CONECT 32 33 33 106 CONECT 33 34 35 CONECT 34 107 CONECT 35 36 36 108 CONECT 36 109 CONECT 37 38 38 39 CONECT 39 40 110 CONECT 40 41 48 111 CONECT 41 42 112 113 CONECT 42 43 43 47 CONECT 43 44 114 CONECT 44 45 45 115 CONECT 45 46 116 CONECT 46 47 47 117 CONECT 47 118 CONECT 48 49 49 50 CONECT 50 51 119 CONECT 51 52 57 120 CONECT 52 53 121 122 CONECT 53 54 123 124 CONECT 54 55 56 56 CONECT 55 125 126 CONECT 57 58 58 59 CONECT 59 60 127 CONECT 60 61 65 128 CONECT 61 62 129 130 CONECT 62 63 64 64 CONECT 63 131 132 CONECT 65 66 66 67 CONECT 67 133 CONECT 68 69 69 70 CONECT 70 71 134 CONECT 71 72 135 136 CONECT 72 73 74 74 CONECT 73 137 138 END