COMPND HMDB0301650 HETATM 1 C1 UNL 1 19.843 2.901 -0.282 1.00 0.00 C HETATM 2 C2 UNL 1 19.274 2.118 0.888 1.00 0.00 C HETATM 3 C3 UNL 1 17.819 2.589 1.120 1.00 0.00 C HETATM 4 C4 UNL 1 17.069 2.300 -0.151 1.00 0.00 C HETATM 5 C5 UNL 1 15.634 2.693 -0.138 1.00 0.00 C HETATM 6 F1 UNL 1 15.522 4.060 0.080 1.00 0.00 F HETATM 7 F2 UNL 1 15.124 2.431 -1.413 1.00 0.00 F HETATM 8 C6 UNL 1 14.763 1.929 0.834 1.00 0.00 C HETATM 9 O1 UNL 1 15.224 2.147 2.114 1.00 0.00 O HETATM 10 C7 UNL 1 14.886 0.436 0.579 1.00 0.00 C HETATM 11 C8 UNL 1 13.545 -0.201 0.229 1.00 0.00 C HETATM 12 C9 UNL 1 12.550 0.184 1.282 1.00 0.00 C HETATM 13 C10 UNL 1 12.502 1.676 1.354 1.00 0.00 C HETATM 14 C11 UNL 1 11.151 2.083 0.754 1.00 0.00 C HETATM 15 C12 UNL 1 10.873 0.899 -0.088 1.00 0.00 C HETATM 16 O2 UNL 1 10.534 0.842 -1.220 1.00 0.00 O HETATM 17 C13 UNL 1 11.128 -0.270 0.842 1.00 0.00 C HETATM 18 C14 UNL 1 11.219 -1.540 0.117 1.00 0.00 C HETATM 19 C15 UNL 1 10.090 -2.328 -0.353 1.00 0.00 C HETATM 20 C16 UNL 1 8.993 -1.852 -1.185 1.00 0.00 C HETATM 21 C17 UNL 1 7.998 -0.983 -0.509 1.00 0.00 C HETATM 22 C18 UNL 1 6.904 -0.549 -1.488 1.00 0.00 C HETATM 23 C19 UNL 1 5.869 0.229 -0.713 1.00 0.00 C HETATM 24 C20 UNL 1 4.760 0.643 -1.613 1.00 0.00 C HETATM 25 O3 UNL 1 4.721 1.778 -2.038 1.00 0.00 O HETATM 26 S1 UNL 1 3.497 -0.506 -2.081 1.00 0.00 S HETATM 27 C21 UNL 1 3.510 -2.022 -1.139 1.00 0.00 C HETATM 28 C22 UNL 1 2.912 -1.923 0.228 1.00 0.00 C HETATM 29 N1 UNL 1 1.486 -1.577 0.188 1.00 0.00 N HETATM 30 C23 UNL 1 0.615 -2.484 -0.481 1.00 0.00 C HETATM 31 O4 UNL 1 1.074 -3.539 -1.012 1.00 0.00 O HETATM 32 C24 UNL 1 -0.856 -2.272 -0.612 1.00 0.00 C HETATM 33 C25 UNL 1 -1.327 -3.241 -1.650 1.00 0.00 C HETATM 34 N2 UNL 1 -2.723 -3.254 -1.938 1.00 0.00 N HETATM 35 C26 UNL 1 -3.469 -2.127 -2.387 1.00 0.00 C HETATM 36 O5 UNL 1 -2.782 -1.055 -2.498 1.00 0.00 O HETATM 37 C27 UNL 1 -4.880 -2.088 -2.718 1.00 0.00 C HETATM 38 O6 UNL 1 -5.264 -0.754 -2.987 1.00 0.00 O HETATM 39 C28 UNL 1 -5.861 -2.635 -1.736 1.00 0.00 C HETATM 40 C29 UNL 1 -5.790 -1.944 -0.406 1.00 0.00 C HETATM 41 C30 UNL 1 -5.865 -4.114 -1.553 1.00 0.00 C HETATM 42 C31 UNL 1 -7.262 -2.285 -2.312 1.00 0.00 C HETATM 43 O7 UNL 1 -8.264 -2.761 -1.472 1.00 0.00 O HETATM 44 P1 UNL 1 -9.747 -2.311 -2.207 1.00 0.00 P HETATM 45 O8 UNL 1 -9.648 -2.601 -3.664 1.00 0.00 O HETATM 46 O9 UNL 1 -10.031 -0.648 -1.922 1.00 0.00 O HETATM 47 O10 UNL 1 -11.039 -3.166 -1.537 1.00 0.00 O HETATM 48 P2 UNL 1 -11.106 -2.847 0.106 1.00 0.00 P HETATM 49 O11 UNL 1 -12.144 -3.753 0.750 1.00 0.00 O HETATM 50 O12 UNL 1 -9.584 -3.119 0.845 1.00 0.00 O HETATM 51 O13 UNL 1 -11.479 -1.217 0.378 1.00 0.00 O HETATM 52 C32 UNL 1 -12.826 -1.139 0.734 1.00 0.00 C HETATM 53 C33 UNL 1 -13.230 0.306 1.004 1.00 0.00 C HETATM 54 O14 UNL 1 -13.046 1.057 -0.118 1.00 0.00 O HETATM 55 C34 UNL 1 -14.193 1.742 -0.455 1.00 0.00 C HETATM 56 N3 UNL 1 -14.220 3.012 0.196 1.00 0.00 N HETATM 57 C35 UNL 1 -13.320 3.481 1.068 1.00 0.00 C HETATM 58 N4 UNL 1 -13.684 4.706 1.466 1.00 0.00 N HETATM 59 C36 UNL 1 -14.838 5.035 0.841 1.00 0.00 C HETATM 60 C37 UNL 1 -15.631 6.163 0.886 1.00 0.00 C HETATM 61 N5 UNL 1 -15.300 7.269 1.710 1.00 0.00 N HETATM 62 N6 UNL 1 -16.733 6.170 0.119 1.00 0.00 N HETATM 63 C38 UNL 1 -17.043 5.119 -0.654 1.00 0.00 C HETATM 64 N7 UNL 1 -16.290 4.008 -0.716 1.00 0.00 N HETATM 65 C39 UNL 1 -15.175 3.970 0.042 1.00 0.00 C HETATM 66 C40 UNL 1 -15.292 0.814 0.065 1.00 0.00 C HETATM 67 O15 UNL 1 -16.483 1.510 0.242 1.00 0.00 O HETATM 68 C41 UNL 1 -14.697 0.356 1.361 1.00 0.00 C HETATM 69 O16 UNL 1 -15.172 -0.842 1.833 1.00 0.00 O HETATM 70 P3 UNL 1 -15.770 -0.713 3.394 1.00 0.00 P HETATM 71 O17 UNL 1 -15.004 -1.679 4.263 1.00 0.00 O HETATM 72 O18 UNL 1 -15.564 0.852 4.031 1.00 0.00 O HETATM 73 O19 UNL 1 -17.397 -1.171 3.461 1.00 0.00 O HETATM 74 O20 UNL 1 13.462 2.306 0.604 1.00 0.00 O HETATM 75 H1 UNL 1 20.946 2.998 -0.129 1.00 0.00 H HETATM 76 H2 UNL 1 19.582 2.452 -1.241 1.00 0.00 H HETATM 77 H3 UNL 1 19.464 3.960 -0.192 1.00 0.00 H HETATM 78 H4 UNL 1 19.203 1.034 0.654 1.00 0.00 H HETATM 79 H5 UNL 1 19.851 2.349 1.785 1.00 0.00 H HETATM 80 H6 UNL 1 17.476 2.059 2.004 1.00 0.00 H HETATM 81 H7 UNL 1 17.912 3.687 1.276 1.00 0.00 H HETATM 82 H8 UNL 1 17.254 1.235 -0.411 1.00 0.00 H HETATM 83 H9 UNL 1 17.624 2.864 -0.962 1.00 0.00 H HETATM 84 H10 UNL 1 14.650 2.650 2.708 1.00 0.00 H HETATM 85 H11 UNL 1 15.544 0.205 -0.280 1.00 0.00 H HETATM 86 H12 UNL 1 15.272 -0.116 1.462 1.00 0.00 H HETATM 87 H13 UNL 1 13.747 -1.290 0.198 1.00 0.00 H HETATM 88 H14 UNL 1 13.199 0.219 -0.741 1.00 0.00 H HETATM 89 H15 UNL 1 12.765 -0.260 2.278 1.00 0.00 H HETATM 90 H16 UNL 1 12.506 2.047 2.383 1.00 0.00 H HETATM 91 H17 UNL 1 10.415 2.212 1.576 1.00 0.00 H HETATM 92 H18 UNL 1 11.220 3.029 0.206 1.00 0.00 H HETATM 93 H19 UNL 1 10.454 -0.279 1.675 1.00 0.00 H HETATM 94 H20 UNL 1 11.980 -1.377 -0.739 1.00 0.00 H HETATM 95 H21 UNL 1 11.838 -2.269 0.789 1.00 0.00 H HETATM 96 H22 UNL 1 10.508 -3.306 -0.830 1.00 0.00 H HETATM 97 H23 UNL 1 9.630 -2.794 0.622 1.00 0.00 H HETATM 98 H24 UNL 1 9.321 -1.419 -2.170 1.00 0.00 H HETATM 99 H25 UNL 1 8.399 -2.769 -1.533 1.00 0.00 H HETATM 100 H26 UNL 1 8.369 -0.128 0.039 1.00 0.00 H HETATM 101 H27 UNL 1 7.399 -1.591 0.264 1.00 0.00 H HETATM 102 H28 UNL 1 7.339 0.050 -2.319 1.00 0.00 H HETATM 103 H29 UNL 1 6.479 -1.457 -1.920 1.00 0.00 H HETATM 104 H30 UNL 1 5.450 -0.365 0.108 1.00 0.00 H HETATM 105 H31 UNL 1 6.385 1.098 -0.251 1.00 0.00 H HETATM 106 H32 UNL 1 2.997 -2.801 -1.731 1.00 0.00 H HETATM 107 H33 UNL 1 4.575 -2.377 -0.979 1.00 0.00 H HETATM 108 H34 UNL 1 3.045 -2.928 0.711 1.00 0.00 H HETATM 109 H35 UNL 1 3.434 -1.207 0.872 1.00 0.00 H HETATM 110 H36 UNL 1 1.120 -0.714 0.625 1.00 0.00 H HETATM 111 H37 UNL 1 -1.138 -1.230 -0.811 1.00 0.00 H HETATM 112 H38 UNL 1 -1.299 -2.550 0.395 1.00 0.00 H HETATM 113 H39 UNL 1 -1.016 -4.257 -1.312 1.00 0.00 H HETATM 114 H40 UNL 1 -0.720 -3.061 -2.575 1.00 0.00 H HETATM 115 H41 UNL 1 -3.277 -4.153 -1.826 1.00 0.00 H HETATM 116 H42 UNL 1 -5.033 -2.654 -3.698 1.00 0.00 H HETATM 117 H43 UNL 1 -5.255 -0.229 -2.147 1.00 0.00 H HETATM 118 H44 UNL 1 -6.666 -1.286 -0.287 1.00 0.00 H HETATM 119 H45 UNL 1 -5.674 -2.665 0.455 1.00 0.00 H HETATM 120 H46 UNL 1 -4.871 -1.305 -0.343 1.00 0.00 H HETATM 121 H47 UNL 1 -5.313 -4.459 -0.659 1.00 0.00 H HETATM 122 H48 UNL 1 -6.918 -4.515 -1.457 1.00 0.00 H HETATM 123 H49 UNL 1 -5.470 -4.607 -2.474 1.00 0.00 H HETATM 124 H50 UNL 1 -7.355 -1.201 -2.439 1.00 0.00 H HETATM 125 H51 UNL 1 -7.271 -2.783 -3.314 1.00 0.00 H HETATM 126 H52 UNL 1 -9.799 -0.196 -2.774 1.00 0.00 H HETATM 127 H53 UNL 1 -9.461 -4.074 1.080 1.00 0.00 H HETATM 128 H54 UNL 1 -13.388 -1.491 -0.173 1.00 0.00 H HETATM 129 H55 UNL 1 -13.088 -1.813 1.563 1.00 0.00 H HETATM 130 H56 UNL 1 -12.610 0.660 1.867 1.00 0.00 H HETATM 131 H57 UNL 1 -14.258 1.827 -1.568 1.00 0.00 H HETATM 132 H58 UNL 1 -12.423 2.995 1.432 1.00 0.00 H HETATM 133 H59 UNL 1 -14.868 7.171 2.648 1.00 0.00 H HETATM 134 H60 UNL 1 -15.489 8.233 1.376 1.00 0.00 H HETATM 135 H61 UNL 1 -17.955 5.233 -1.238 1.00 0.00 H HETATM 136 H62 UNL 1 -15.342 -0.021 -0.633 1.00 0.00 H HETATM 137 H63 UNL 1 -17.189 0.981 -0.231 1.00 0.00 H HETATM 138 H64 UNL 1 -14.825 1.180 2.129 1.00 0.00 H HETATM 139 H65 UNL 1 -16.442 1.335 4.047 1.00 0.00 H HETATM 140 H66 UNL 1 -17.461 -2.074 3.037 1.00 0.00 H CONECT 1 2 75 76 77 CONECT 2 3 78 79 CONECT 3 4 80 81 CONECT 4 5 82 83 CONECT 5 6 7 8 CONECT 8 9 10 74 CONECT 9 84 CONECT 10 11 85 86 CONECT 11 12 87 88 CONECT 12 13 17 89 CONECT 13 14 74 90 CONECT 14 15 91 92 CONECT 15 16 16 17 CONECT 17 18 93 CONECT 18 19 94 95 CONECT 19 20 96 97 CONECT 20 21 98 99 CONECT 21 22 100 101 CONECT 22 23 102 103 CONECT 23 24 104 105 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 106 107 CONECT 28 29 108 109 CONECT 29 30 110 CONECT 30 31 31 32 CONECT 32 33 111 112 CONECT 33 34 113 114 CONECT 34 35 115 CONECT 35 36 36 37 CONECT 37 38 39 116 CONECT 38 117 CONECT 39 40 41 42 CONECT 40 118 119 120 CONECT 41 121 122 123 CONECT 42 43 124 125 CONECT 43 44 CONECT 44 45 45 46 47 CONECT 46 126 CONECT 47 48 CONECT 48 49 49 50 51 CONECT 50 127 CONECT 51 52 CONECT 52 53 128 129 CONECT 53 54 68 130 CONECT 54 55 CONECT 55 56 66 131 CONECT 56 57 65 CONECT 57 58 58 132 CONECT 58 59 CONECT 59 60 60 65 CONECT 60 61 62 CONECT 61 133 134 CONECT 62 63 63 CONECT 63 64 135 CONECT 64 65 65 CONECT 66 67 68 136 CONECT 67 137 CONECT 68 69 138 CONECT 69 70 CONECT 70 71 71 72 73 CONECT 72 139 CONECT 73 140 END