COMPND HMDB0116105 HETATM 1 C1 UNL 1 -2.437 -2.239 -4.965 1.00 0.00 C HETATM 2 C2 UNL 1 -2.948 -0.844 -4.798 1.00 0.00 C HETATM 3 C3 UNL 1 -2.479 -0.271 -3.471 1.00 0.00 C HETATM 4 C4 UNL 1 -0.977 -0.252 -3.423 1.00 0.00 C HETATM 5 C5 UNL 1 -2.975 1.156 -3.343 1.00 0.00 C HETATM 6 C6 UNL 1 -2.528 1.772 -2.031 1.00 0.00 C HETATM 7 C7 UNL 1 -3.025 3.202 -1.914 1.00 0.00 C HETATM 8 C8 UNL 1 -2.484 4.058 -3.038 1.00 0.00 C HETATM 9 C9 UNL 1 -0.975 4.146 -3.038 1.00 0.00 C HETATM 10 C10 UNL 1 -0.563 4.970 -4.211 1.00 0.00 C HETATM 11 C11 UNL 1 0.901 5.192 -4.375 1.00 0.00 C HETATM 12 C12 UNL 1 1.713 3.938 -4.483 1.00 0.00 C HETATM 13 C13 UNL 1 3.172 4.229 -4.710 1.00 0.00 C HETATM 14 C14 UNL 1 3.823 5.066 -3.655 1.00 0.00 C HETATM 15 C15 UNL 1 5.296 5.316 -3.992 1.00 0.00 C HETATM 16 C16 UNL 1 6.092 4.029 -4.040 1.00 0.00 C HETATM 17 C17 UNL 1 6.139 3.350 -2.742 1.00 0.00 C HETATM 18 O1 UNL 1 7.175 3.606 -2.025 1.00 0.00 O HETATM 19 O2 UNL 1 5.235 2.487 -2.192 1.00 0.00 O HETATM 20 C18 UNL 1 5.521 1.961 -0.907 1.00 0.00 C HETATM 21 C19 UNL 1 4.376 1.083 -0.484 1.00 0.00 C HETATM 22 C20 UNL 1 4.302 -0.082 -1.455 1.00 0.00 C HETATM 23 O3 UNL 1 3.300 -0.976 -1.073 1.00 0.00 O HETATM 24 P1 UNL 1 3.197 -2.295 -2.098 1.00 0.00 P HETATM 25 O4 UNL 1 1.939 -2.127 -2.919 1.00 0.00 O HETATM 26 O5 UNL 1 4.477 -2.331 -3.211 1.00 0.00 O HETATM 27 O6 UNL 1 3.120 -3.749 -1.283 1.00 0.00 O HETATM 28 P2 UNL 1 1.831 -4.655 -1.882 1.00 0.00 P HETATM 29 O7 UNL 1 0.685 -3.800 -2.368 1.00 0.00 O HETATM 30 O8 UNL 1 2.315 -5.644 -3.164 1.00 0.00 O HETATM 31 O9 UNL 1 1.222 -5.572 -0.590 1.00 0.00 O HETATM 32 C21 UNL 1 1.077 -4.690 0.486 1.00 0.00 C HETATM 33 C22 UNL 1 0.537 -5.417 1.687 1.00 0.00 C HETATM 34 O10 UNL 1 0.399 -4.528 2.756 1.00 0.00 O HETATM 35 C23 UNL 1 -0.434 -5.284 3.611 1.00 0.00 C HETATM 36 N1 UNL 1 -0.888 -4.527 4.742 1.00 0.00 N HETATM 37 C24 UNL 1 -1.665 -3.452 4.579 1.00 0.00 C HETATM 38 C25 UNL 1 -2.112 -2.708 5.648 1.00 0.00 C HETATM 39 C26 UNL 1 -1.741 -3.094 6.929 1.00 0.00 C HETATM 40 N2 UNL 1 -2.158 -2.383 8.085 1.00 0.00 N HETATM 41 N3 UNL 1 -0.968 -4.169 7.041 1.00 0.00 N HETATM 42 C27 UNL 1 -0.544 -4.878 5.986 1.00 0.00 C HETATM 43 O11 UNL 1 0.175 -5.870 6.176 1.00 0.00 O HETATM 44 C28 UNL 1 -1.532 -5.816 2.738 1.00 0.00 C HETATM 45 O12 UNL 1 -1.971 -7.068 3.150 1.00 0.00 O HETATM 46 C29 UNL 1 -0.860 -5.895 1.383 1.00 0.00 C HETATM 47 O13 UNL 1 -1.520 -5.086 0.460 1.00 0.00 O HETATM 48 O14 UNL 1 3.185 1.823 -0.405 1.00 0.00 O HETATM 49 C30 UNL 1 2.522 1.916 0.795 1.00 0.00 C HETATM 50 O15 UNL 1 3.000 1.322 1.826 1.00 0.00 O HETATM 51 C31 UNL 1 1.279 2.664 0.976 1.00 0.00 C HETATM 52 C32 UNL 1 0.047 1.783 0.784 1.00 0.00 C HETATM 53 C33 UNL 1 0.124 0.661 1.780 1.00 0.00 C HETATM 54 C34 UNL 1 -1.059 -0.281 1.704 1.00 0.00 C HETATM 55 C35 UNL 1 -2.358 0.512 2.015 1.00 0.00 C HETATM 56 C36 UNL 1 -3.459 -0.459 1.934 1.00 0.00 C HETATM 57 C37 UNL 1 -4.846 -0.053 2.178 1.00 0.00 C HETATM 58 C38 UNL 1 -5.299 0.460 3.471 1.00 0.00 C HETATM 59 C39 UNL 1 -4.704 1.701 4.031 1.00 0.00 C HETATM 60 C40 UNL 1 -5.453 1.975 5.368 1.00 0.00 C HETATM 61 C41 UNL 1 -5.217 0.780 6.250 1.00 0.00 C HETATM 62 C42 UNL 1 -4.694 3.165 5.960 1.00 0.00 C HETATM 63 H1 UNL 1 -1.431 -2.176 -5.458 1.00 0.00 H HETATM 64 H2 UNL 1 -3.087 -2.774 -5.716 1.00 0.00 H HETATM 65 H3 UNL 1 -2.340 -2.823 -4.050 1.00 0.00 H HETATM 66 H4 UNL 1 -2.580 -0.172 -5.591 1.00 0.00 H HETATM 67 H5 UNL 1 -4.054 -0.843 -4.777 1.00 0.00 H HETATM 68 H6 UNL 1 -2.847 -0.859 -2.602 1.00 0.00 H HETATM 69 H7 UNL 1 -0.490 -0.972 -4.102 1.00 0.00 H HETATM 70 H8 UNL 1 -0.625 -0.505 -2.395 1.00 0.00 H HETATM 71 H9 UNL 1 -0.631 0.764 -3.691 1.00 0.00 H HETATM 72 H10 UNL 1 -2.574 1.787 -4.160 1.00 0.00 H HETATM 73 H11 UNL 1 -4.089 1.114 -3.401 1.00 0.00 H HETATM 74 H12 UNL 1 -2.936 1.202 -1.184 1.00 0.00 H HETATM 75 H13 UNL 1 -1.442 1.718 -2.011 1.00 0.00 H HETATM 76 H14 UNL 1 -4.126 3.181 -2.031 1.00 0.00 H HETATM 77 H15 UNL 1 -2.693 3.612 -0.958 1.00 0.00 H HETATM 78 H16 UNL 1 -2.881 3.796 -4.015 1.00 0.00 H HETATM 79 H17 UNL 1 -2.837 5.107 -2.807 1.00 0.00 H HETATM 80 H18 UNL 1 -0.641 4.610 -2.090 1.00 0.00 H HETATM 81 H19 UNL 1 -0.506 3.139 -3.132 1.00 0.00 H HETATM 82 H20 UNL 1 -1.020 5.994 -4.061 1.00 0.00 H HETATM 83 H21 UNL 1 -0.999 4.592 -5.161 1.00 0.00 H HETATM 84 H22 UNL 1 1.028 5.737 -5.358 1.00 0.00 H HETATM 85 H23 UNL 1 1.279 5.897 -3.605 1.00 0.00 H HETATM 86 H24 UNL 1 1.541 3.335 -3.576 1.00 0.00 H HETATM 87 H25 UNL 1 1.278 3.358 -5.338 1.00 0.00 H HETATM 88 H26 UNL 1 3.674 3.220 -4.779 1.00 0.00 H HETATM 89 H27 UNL 1 3.352 4.696 -5.689 1.00 0.00 H HETATM 90 H28 UNL 1 3.295 6.012 -3.471 1.00 0.00 H HETATM 91 H29 UNL 1 3.818 4.502 -2.714 1.00 0.00 H HETATM 92 H30 UNL 1 5.689 5.976 -3.185 1.00 0.00 H HETATM 93 H31 UNL 1 5.313 5.831 -4.968 1.00 0.00 H HETATM 94 H32 UNL 1 5.685 3.328 -4.804 1.00 0.00 H HETATM 95 H33 UNL 1 7.133 4.262 -4.396 1.00 0.00 H HETATM 96 H34 UNL 1 6.439 1.313 -0.932 1.00 0.00 H HETATM 97 H35 UNL 1 5.669 2.820 -0.214 1.00 0.00 H HETATM 98 H36 UNL 1 4.578 0.671 0.556 1.00 0.00 H HETATM 99 H37 UNL 1 4.162 0.322 -2.459 1.00 0.00 H HETATM 100 H38 UNL 1 5.291 -0.584 -1.414 1.00 0.00 H HETATM 101 H39 UNL 1 4.264 -3.044 -3.865 1.00 0.00 H HETATM 102 H40 UNL 1 2.878 -5.054 -3.760 1.00 0.00 H HETATM 103 H41 UNL 1 2.063 -4.232 0.648 1.00 0.00 H HETATM 104 H42 UNL 1 0.326 -3.924 0.164 1.00 0.00 H HETATM 105 H43 UNL 1 1.206 -6.253 1.914 1.00 0.00 H HETATM 106 H44 UNL 1 0.176 -6.155 3.947 1.00 0.00 H HETATM 107 H45 UNL 1 -1.968 -3.128 3.596 1.00 0.00 H HETATM 108 H46 UNL 1 -2.736 -1.842 5.547 1.00 0.00 H HETATM 109 H47 UNL 1 -3.174 -2.101 8.153 1.00 0.00 H HETATM 110 H48 UNL 1 -1.515 -2.131 8.864 1.00 0.00 H HETATM 111 H49 UNL 1 -2.405 -5.144 2.667 1.00 0.00 H HETATM 112 H50 UNL 1 -1.231 -7.698 2.969 1.00 0.00 H HETATM 113 H51 UNL 1 -0.797 -6.911 0.991 1.00 0.00 H HETATM 114 H52 UNL 1 -1.690 -4.176 0.797 1.00 0.00 H HETATM 115 H53 UNL 1 1.204 3.084 1.991 1.00 0.00 H HETATM 116 H54 UNL 1 1.174 3.533 0.281 1.00 0.00 H HETATM 117 H55 UNL 1 -0.826 2.451 0.914 1.00 0.00 H HETATM 118 H56 UNL 1 0.145 1.396 -0.272 1.00 0.00 H HETATM 119 H57 UNL 1 0.190 1.077 2.792 1.00 0.00 H HETATM 120 H58 UNL 1 1.039 0.080 1.578 1.00 0.00 H HETATM 121 H59 UNL 1 -1.097 -0.752 0.718 1.00 0.00 H HETATM 122 H60 UNL 1 -0.896 -1.075 2.459 1.00 0.00 H HETATM 123 H61 UNL 1 -2.426 1.233 1.170 1.00 0.00 H HETATM 124 H62 UNL 1 -2.146 1.018 2.942 1.00 0.00 H HETATM 125 H63 UNL 1 -3.180 -1.395 2.523 1.00 0.00 H HETATM 126 H64 UNL 1 -3.434 -0.866 0.863 1.00 0.00 H HETATM 127 H65 UNL 1 -5.487 -0.964 1.897 1.00 0.00 H HETATM 128 H66 UNL 1 -5.212 0.689 1.379 1.00 0.00 H HETATM 129 H67 UNL 1 -6.412 0.693 3.359 1.00 0.00 H HETATM 130 H68 UNL 1 -5.327 -0.331 4.279 1.00 0.00 H HETATM 131 H69 UNL 1 -4.797 2.593 3.417 1.00 0.00 H HETATM 132 H70 UNL 1 -3.654 1.624 4.377 1.00 0.00 H HETATM 133 H71 UNL 1 -6.497 2.217 5.175 1.00 0.00 H HETATM 134 H72 UNL 1 -4.289 0.276 5.920 1.00 0.00 H HETATM 135 H73 UNL 1 -5.104 1.127 7.314 1.00 0.00 H HETATM 136 H74 UNL 1 -6.092 0.087 6.181 1.00 0.00 H HETATM 137 H75 UNL 1 -3.656 2.807 6.113 1.00 0.00 H HETATM 138 H76 UNL 1 -4.687 3.948 5.161 1.00 0.00 H HETATM 139 H77 UNL 1 -5.144 3.529 6.892 1.00 0.00 H CONECT 1 2 63 64 65 CONECT 2 3 66 67 CONECT 3 4 5 68 CONECT 4 69 70 71 CONECT 5 6 72 73 CONECT 6 7 74 75 CONECT 7 8 76 77 CONECT 8 9 78 79 CONECT 9 10 80 81 CONECT 10 11 82 83 CONECT 11 12 84 85 CONECT 12 13 86 87 CONECT 13 14 88 89 CONECT 14 15 90 91 CONECT 15 16 92 93 CONECT 16 17 94 95 CONECT 17 18 18 19 CONECT 19 20 CONECT 20 21 96 97 CONECT 21 22 48 98 CONECT 22 23 99 100 CONECT 23 24 CONECT 24 25 25 26 27 CONECT 26 101 CONECT 27 28 CONECT 28 29 29 30 31 CONECT 30 102 CONECT 31 32 CONECT 32 33 103 104 CONECT 33 34 46 105 CONECT 34 35 CONECT 35 36 44 106 CONECT 36 37 42 CONECT 37 38 38 107 CONECT 38 39 108 CONECT 39 40 41 41 CONECT 40 109 110 CONECT 41 42 CONECT 42 43 43 CONECT 44 45 46 111 CONECT 45 112 CONECT 46 47 113 CONECT 47 114 CONECT 48 49 CONECT 49 50 50 51 CONECT 51 52 115 116 CONECT 52 53 117 118 CONECT 53 54 119 120 CONECT 54 55 121 122 CONECT 55 56 123 124 CONECT 56 57 125 126 CONECT 57 58 127 128 CONECT 58 59 129 130 CONECT 59 60 131 132 CONECT 60 61 62 133 CONECT 61 134 135 136 CONECT 62 137 138 139 END