COMPND HMDB0285294 HETATM 1 C1 UNL 1 14.482 3.071 -1.541 1.00 0.00 C HETATM 2 C2 UNL 1 13.152 3.689 -1.102 1.00 0.00 C HETATM 3 C3 UNL 1 13.114 3.788 0.383 1.00 0.00 C HETATM 4 C4 UNL 1 11.859 4.375 0.903 1.00 0.00 C HETATM 5 C5 UNL 1 10.593 3.616 0.588 1.00 0.00 C HETATM 6 C6 UNL 1 10.628 2.257 1.136 1.00 0.00 C HETATM 7 C7 UNL 1 10.503 1.152 0.449 1.00 0.00 C HETATM 8 C8 UNL 1 10.309 1.142 -0.965 1.00 0.00 C HETATM 9 C9 UNL 1 10.191 -0.009 -1.629 1.00 0.00 C HETATM 10 C10 UNL 1 10.257 -1.286 -0.926 1.00 0.00 C HETATM 11 O1 UNL 1 10.596 -2.273 -1.892 1.00 0.00 O HETATM 12 C11 UNL 1 8.935 -1.716 -0.300 1.00 0.00 C HETATM 13 C12 UNL 1 7.916 -1.859 -1.341 1.00 0.00 C HETATM 14 C13 UNL 1 6.820 -1.149 -1.356 1.00 0.00 C HETATM 15 C14 UNL 1 6.490 -0.144 -0.357 1.00 0.00 C HETATM 16 C15 UNL 1 5.221 -0.551 0.312 1.00 0.00 C HETATM 17 C16 UNL 1 5.221 -0.749 1.608 1.00 0.00 C HETATM 18 C17 UNL 1 4.007 -1.157 2.364 1.00 0.00 C HETATM 19 C18 UNL 1 3.758 -0.039 3.369 1.00 0.00 C HETATM 20 C19 UNL 1 3.539 1.258 2.634 1.00 0.00 C HETATM 21 C20 UNL 1 2.345 1.156 1.785 1.00 0.00 C HETATM 22 O2 UNL 1 2.151 2.035 0.907 1.00 0.00 O HETATM 23 O3 UNL 1 1.449 0.148 1.926 1.00 0.00 O HETATM 24 C21 UNL 1 0.266 0.023 1.127 1.00 0.00 C HETATM 25 C22 UNL 1 -0.958 0.215 1.986 1.00 0.00 C HETATM 26 O4 UNL 1 -2.141 0.144 1.285 1.00 0.00 O HETATM 27 C23 UNL 1 -2.722 -0.844 0.561 1.00 0.00 C HETATM 28 C24 UNL 1 -3.251 -1.937 1.042 1.00 0.00 C HETATM 29 C25 UNL 1 -3.867 -2.976 0.268 1.00 0.00 C HETATM 30 C26 UNL 1 -4.216 -2.872 -1.125 1.00 0.00 C HETATM 31 C27 UNL 1 -5.263 -2.125 -1.774 1.00 0.00 C HETATM 32 C28 UNL 1 -5.490 -0.702 -1.654 1.00 0.00 C HETATM 33 C29 UNL 1 -6.035 -0.236 -0.350 1.00 0.00 C HETATM 34 C30 UNL 1 -6.184 1.250 -0.371 1.00 0.00 C HETATM 35 C31 UNL 1 -7.057 1.787 -1.401 1.00 0.00 C HETATM 36 C32 UNL 1 -8.496 1.557 -1.483 1.00 0.00 C HETATM 37 C33 UNL 1 -9.072 0.214 -1.620 1.00 0.00 C HETATM 38 C34 UNL 1 -10.596 0.336 -1.780 1.00 0.00 C HETATM 39 C35 UNL 1 -11.202 1.005 -0.598 1.00 0.00 C HETATM 40 C36 UNL 1 -12.731 1.080 -0.786 1.00 0.00 C HETATM 41 C37 UNL 1 -13.234 1.786 0.461 1.00 0.00 C HETATM 42 C38 UNL 1 -14.718 1.959 0.485 1.00 0.00 C HETATM 43 C39 UNL 1 -15.046 2.689 1.793 1.00 0.00 C HETATM 44 C40 UNL 1 -14.338 4.029 1.794 1.00 0.00 C HETATM 45 C41 UNL 1 0.279 -1.337 0.511 1.00 0.00 C HETATM 46 O5 UNL 1 1.425 -1.504 -0.308 1.00 0.00 O HETATM 47 P1 UNL 1 1.375 -3.080 -0.975 1.00 0.00 P HETATM 48 O6 UNL 1 1.164 -3.032 -2.469 1.00 0.00 O HETATM 49 O7 UNL 1 2.878 -3.783 -0.594 1.00 0.00 O HETATM 50 O8 UNL 1 0.112 -3.951 -0.284 1.00 0.00 O HETATM 51 C42 UNL 1 0.571 -5.157 0.261 1.00 0.00 C HETATM 52 C43 UNL 1 -0.556 -5.942 0.883 1.00 0.00 C HETATM 53 N1 UNL 1 -1.177 -5.168 1.951 1.00 0.00 N HETATM 54 H1 UNL 1 14.587 3.073 -2.639 1.00 0.00 H HETATM 55 H2 UNL 1 14.502 2.033 -1.160 1.00 0.00 H HETATM 56 H3 UNL 1 15.320 3.609 -1.056 1.00 0.00 H HETATM 57 H4 UNL 1 12.321 3.133 -1.550 1.00 0.00 H HETATM 58 H5 UNL 1 13.148 4.700 -1.594 1.00 0.00 H HETATM 59 H6 UNL 1 13.945 4.495 0.680 1.00 0.00 H HETATM 60 H7 UNL 1 13.388 2.828 0.881 1.00 0.00 H HETATM 61 H8 UNL 1 11.749 5.415 0.494 1.00 0.00 H HETATM 62 H9 UNL 1 11.893 4.510 2.017 1.00 0.00 H HETATM 63 H10 UNL 1 10.383 3.648 -0.476 1.00 0.00 H HETATM 64 H11 UNL 1 9.740 4.143 1.085 1.00 0.00 H HETATM 65 H12 UNL 1 10.773 2.174 2.231 1.00 0.00 H HETATM 66 H13 UNL 1 10.556 0.224 1.001 1.00 0.00 H HETATM 67 H14 UNL 1 10.243 2.049 -1.534 1.00 0.00 H HETATM 68 H15 UNL 1 10.045 0.043 -2.698 1.00 0.00 H HETATM 69 H16 UNL 1 11.027 -1.344 -0.142 1.00 0.00 H HETATM 70 H17 UNL 1 10.702 -3.111 -1.386 1.00 0.00 H HETATM 71 H18 UNL 1 8.677 -1.152 0.585 1.00 0.00 H HETATM 72 H19 UNL 1 9.171 -2.766 0.093 1.00 0.00 H HETATM 73 H20 UNL 1 8.105 -2.613 -2.142 1.00 0.00 H HETATM 74 H21 UNL 1 6.086 -1.302 -2.165 1.00 0.00 H HETATM 75 H22 UNL 1 6.277 0.817 -0.943 1.00 0.00 H HETATM 76 H23 UNL 1 7.261 0.150 0.350 1.00 0.00 H HETATM 77 H24 UNL 1 4.333 -0.674 -0.273 1.00 0.00 H HETATM 78 H25 UNL 1 6.140 -0.612 2.160 1.00 0.00 H HETATM 79 H26 UNL 1 4.245 -2.055 2.998 1.00 0.00 H HETATM 80 H27 UNL 1 3.146 -1.410 1.760 1.00 0.00 H HETATM 81 H28 UNL 1 4.662 0.074 4.004 1.00 0.00 H HETATM 82 H29 UNL 1 2.889 -0.322 3.991 1.00 0.00 H HETATM 83 H30 UNL 1 4.453 1.447 1.992 1.00 0.00 H HETATM 84 H31 UNL 1 3.493 2.123 3.334 1.00 0.00 H HETATM 85 H32 UNL 1 0.305 0.866 0.407 1.00 0.00 H HETATM 86 H33 UNL 1 -0.983 -0.620 2.751 1.00 0.00 H HETATM 87 H34 UNL 1 -0.939 1.200 2.514 1.00 0.00 H HETATM 88 H35 UNL 1 -2.766 -0.740 -0.531 1.00 0.00 H HETATM 89 H36 UNL 1 -3.215 -2.060 2.132 1.00 0.00 H HETATM 90 H37 UNL 1 -4.840 -3.263 0.828 1.00 0.00 H HETATM 91 H38 UNL 1 -3.285 -3.968 0.437 1.00 0.00 H HETATM 92 H39 UNL 1 -3.257 -2.714 -1.779 1.00 0.00 H HETATM 93 H40 UNL 1 -4.402 -3.988 -1.467 1.00 0.00 H HETATM 94 H41 UNL 1 -5.193 -2.415 -2.918 1.00 0.00 H HETATM 95 H42 UNL 1 -6.246 -2.711 -1.546 1.00 0.00 H HETATM 96 H43 UNL 1 -6.182 -0.394 -2.509 1.00 0.00 H HETATM 97 H44 UNL 1 -4.583 -0.070 -1.870 1.00 0.00 H HETATM 98 H45 UNL 1 -5.391 -0.511 0.483 1.00 0.00 H HETATM 99 H46 UNL 1 -6.990 -0.786 -0.139 1.00 0.00 H HETATM 100 H47 UNL 1 -6.380 1.660 0.660 1.00 0.00 H HETATM 101 H48 UNL 1 -5.134 1.654 -0.582 1.00 0.00 H HETATM 102 H49 UNL 1 -6.604 1.560 -2.442 1.00 0.00 H HETATM 103 H50 UNL 1 -6.943 2.950 -1.431 1.00 0.00 H HETATM 104 H51 UNL 1 -8.858 2.143 -2.406 1.00 0.00 H HETATM 105 H52 UNL 1 -8.950 2.115 -0.588 1.00 0.00 H HETATM 106 H53 UNL 1 -8.995 -0.454 -0.727 1.00 0.00 H HETATM 107 H54 UNL 1 -8.691 -0.293 -2.511 1.00 0.00 H HETATM 108 H55 UNL 1 -10.826 0.874 -2.721 1.00 0.00 H HETATM 109 H56 UNL 1 -11.040 -0.676 -1.871 1.00 0.00 H HETATM 110 H57 UNL 1 -11.046 0.401 0.317 1.00 0.00 H HETATM 111 H58 UNL 1 -10.912 2.071 -0.473 1.00 0.00 H HETATM 112 H59 UNL 1 -13.092 0.031 -0.804 1.00 0.00 H HETATM 113 H60 UNL 1 -13.006 1.632 -1.684 1.00 0.00 H HETATM 114 H61 UNL 1 -12.691 2.757 0.568 1.00 0.00 H HETATM 115 H62 UNL 1 -12.959 1.104 1.317 1.00 0.00 H HETATM 116 H63 UNL 1 -15.192 0.969 0.472 1.00 0.00 H HETATM 117 H64 UNL 1 -15.037 2.638 -0.324 1.00 0.00 H HETATM 118 H65 UNL 1 -16.124 2.866 1.896 1.00 0.00 H HETATM 119 H66 UNL 1 -14.650 2.133 2.671 1.00 0.00 H HETATM 120 H67 UNL 1 -13.368 3.953 2.326 1.00 0.00 H HETATM 121 H68 UNL 1 -14.972 4.754 2.323 1.00 0.00 H HETATM 122 H69 UNL 1 -14.197 4.370 0.745 1.00 0.00 H HETATM 123 H70 UNL 1 -0.560 -1.573 -0.156 1.00 0.00 H HETATM 124 H71 UNL 1 0.367 -2.134 1.276 1.00 0.00 H HETATM 125 H72 UNL 1 3.282 -4.247 -1.358 1.00 0.00 H HETATM 126 H73 UNL 1 1.090 -5.761 -0.493 1.00 0.00 H HETATM 127 H74 UNL 1 1.288 -4.913 1.061 1.00 0.00 H HETATM 128 H75 UNL 1 -1.339 -6.207 0.149 1.00 0.00 H HETATM 129 H76 UNL 1 -0.125 -6.877 1.287 1.00 0.00 H HETATM 130 H77 UNL 1 -2.180 -5.439 1.996 1.00 0.00 H HETATM 131 H78 UNL 1 -0.702 -5.397 2.858 1.00 0.00 H CONECT 1 2 54 55 56 CONECT 2 3 57 58 CONECT 3 4 59 60 CONECT 4 5 61 62 CONECT 5 6 63 64 CONECT 6 7 7 65 CONECT 7 8 66 CONECT 8 9 9 67 CONECT 9 10 68 CONECT 10 11 12 69 CONECT 11 70 CONECT 12 13 71 72 CONECT 13 14 14 73 CONECT 14 15 74 CONECT 15 16 75 76 CONECT 16 17 17 77 CONECT 17 18 78 CONECT 18 19 79 80 CONECT 19 20 81 82 CONECT 20 21 83 84 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 45 85 CONECT 25 26 86 87 CONECT 26 27 CONECT 27 28 28 88 CONECT 28 29 89 CONECT 29 30 90 91 CONECT 30 31 92 93 CONECT 31 32 94 95 CONECT 32 33 96 97 CONECT 33 34 98 99 CONECT 34 35 100 101 CONECT 35 36 102 103 CONECT 36 37 104 105 CONECT 37 38 106 107 CONECT 38 39 108 109 CONECT 39 40 110 111 CONECT 40 41 112 113 CONECT 41 42 114 115 CONECT 42 43 116 117 CONECT 43 44 118 119 CONECT 44 120 121 122 CONECT 45 46 123 124 CONECT 46 47 CONECT 47 48 48 49 50 CONECT 49 125 CONECT 50 51 CONECT 51 52 126 127 CONECT 52 53 128 129 CONECT 53 130 131 END