COMPND HMDB0006347 HETATM 1 C1 UNL 1 10.330 -0.703 2.842 1.00 0.00 C HETATM 2 C2 UNL 1 11.642 -0.418 2.118 1.00 0.00 C HETATM 3 C3 UNL 1 11.689 0.919 1.506 1.00 0.00 C HETATM 4 C4 UNL 1 10.737 1.309 0.444 1.00 0.00 C HETATM 5 C5 UNL 1 10.776 0.619 -0.851 1.00 0.00 C HETATM 6 C6 UNL 1 10.485 -0.798 -1.019 1.00 0.00 C HETATM 7 C7 UNL 1 9.197 -1.390 -0.634 1.00 0.00 C HETATM 8 C8 UNL 1 7.940 -0.936 -1.262 1.00 0.00 C HETATM 9 C9 UNL 1 7.502 0.469 -1.062 1.00 0.00 C HETATM 10 C10 UNL 1 6.156 0.665 -1.784 1.00 0.00 C HETATM 11 C11 UNL 1 5.735 2.091 -1.561 1.00 0.00 C HETATM 12 C12 UNL 1 4.398 2.364 -2.259 1.00 0.00 C HETATM 13 C13 UNL 1 3.310 1.448 -1.720 1.00 0.00 C HETATM 14 C14 UNL 1 3.074 1.641 -0.261 1.00 0.00 C HETATM 15 C15 UNL 1 2.022 0.678 0.225 1.00 0.00 C HETATM 16 C16 UNL 1 0.749 0.895 -0.514 1.00 0.00 C HETATM 17 C17 UNL 1 -0.324 -0.023 -0.011 1.00 0.00 C HETATM 18 C18 UNL 1 0.030 -1.462 -0.152 1.00 0.00 C HETATM 19 C19 UNL 1 -1.083 -2.399 0.329 1.00 0.00 C HETATM 20 C20 UNL 1 -2.293 -2.159 -0.505 1.00 0.00 C HETATM 21 C21 UNL 1 -3.448 -3.050 -0.107 1.00 0.00 C HETATM 22 C22 UNL 1 -3.896 -2.845 1.313 1.00 0.00 C HETATM 23 C23 UNL 1 -4.345 -1.412 1.556 1.00 0.00 C HETATM 24 C24 UNL 1 -5.471 -1.132 0.616 1.00 0.00 C HETATM 25 C25 UNL 1 -6.019 0.293 0.771 1.00 0.00 C HETATM 26 C26 UNL 1 -7.110 0.461 -0.215 1.00 0.00 C HETATM 27 O1 UNL 1 -6.902 0.824 -1.394 1.00 0.00 O HETATM 28 O2 UNL 1 -8.410 0.207 0.180 1.00 0.00 O HETATM 29 C27 UNL 1 -9.535 0.320 -0.638 1.00 0.00 C HETATM 30 C28 UNL 1 -10.310 -0.939 -0.860 1.00 0.00 C HETATM 31 C29 UNL 1 -9.542 -2.034 -1.490 1.00 0.00 C HETATM 32 O3 UNL 1 -8.346 -1.848 -1.788 1.00 0.00 O HETATM 33 O4 UNL 1 -10.112 -3.264 -1.761 1.00 0.00 O1- HETATM 34 C30 UNL 1 -10.430 1.471 -0.251 1.00 0.00 C HETATM 35 N1 UNL 1 -10.951 1.446 1.066 1.00 0.00 N1+ HETATM 36 C31 UNL 1 -12.210 0.739 1.085 1.00 0.00 C HETATM 37 C32 UNL 1 -11.210 2.820 1.543 1.00 0.00 C HETATM 38 C33 UNL 1 -10.077 0.860 2.051 1.00 0.00 C HETATM 39 H1 UNL 1 10.440 -0.573 3.932 1.00 0.00 H HETATM 40 H2 UNL 1 9.526 0.000 2.527 1.00 0.00 H HETATM 41 H3 UNL 1 10.055 -1.770 2.655 1.00 0.00 H HETATM 42 H4 UNL 1 12.412 -0.411 2.954 1.00 0.00 H HETATM 43 H5 UNL 1 11.948 -1.262 1.494 1.00 0.00 H HETATM 44 H6 UNL 1 12.756 1.041 1.094 1.00 0.00 H HETATM 45 H7 UNL 1 11.649 1.670 2.355 1.00 0.00 H HETATM 46 H8 UNL 1 10.948 2.416 0.222 1.00 0.00 H HETATM 47 H9 UNL 1 9.679 1.304 0.869 1.00 0.00 H HETATM 48 H10 UNL 1 10.360 1.255 -1.691 1.00 0.00 H HETATM 49 H11 UNL 1 11.918 0.695 -1.170 1.00 0.00 H HETATM 50 H12 UNL 1 10.540 -0.965 -2.184 1.00 0.00 H HETATM 51 H13 UNL 1 11.368 -1.411 -0.683 1.00 0.00 H HETATM 52 H14 UNL 1 9.230 -2.524 -0.823 1.00 0.00 H HETATM 53 H15 UNL 1 9.047 -1.344 0.489 1.00 0.00 H HETATM 54 H16 UNL 1 7.112 -1.638 -0.968 1.00 0.00 H HETATM 55 H17 UNL 1 8.003 -1.118 -2.388 1.00 0.00 H HETATM 56 H18 UNL 1 8.186 1.174 -1.536 1.00 0.00 H HETATM 57 H19 UNL 1 7.383 0.680 0.023 1.00 0.00 H HETATM 58 H20 UNL 1 5.417 -0.070 -1.405 1.00 0.00 H HETATM 59 H21 UNL 1 6.347 0.517 -2.854 1.00 0.00 H HETATM 60 H22 UNL 1 5.628 2.386 -0.518 1.00 0.00 H HETATM 61 H23 UNL 1 6.475 2.742 -2.070 1.00 0.00 H HETATM 62 H24 UNL 1 4.541 2.127 -3.329 1.00 0.00 H HETATM 63 H25 UNL 1 4.145 3.420 -2.080 1.00 0.00 H HETATM 64 H26 UNL 1 3.531 0.411 -1.988 1.00 0.00 H HETATM 65 H27 UNL 1 2.376 1.801 -2.254 1.00 0.00 H HETATM 66 H28 UNL 1 2.670 2.670 -0.112 1.00 0.00 H HETATM 67 H29 UNL 1 3.991 1.575 0.362 1.00 0.00 H HETATM 68 H30 UNL 1 1.849 0.809 1.321 1.00 0.00 H HETATM 69 H31 UNL 1 2.356 -0.388 0.038 1.00 0.00 H HETATM 70 H32 UNL 1 0.865 0.747 -1.613 1.00 0.00 H HETATM 71 H33 UNL 1 0.407 1.940 -0.336 1.00 0.00 H HETATM 72 H34 UNL 1 -1.267 0.262 -0.544 1.00 0.00 H HETATM 73 H35 UNL 1 -0.523 0.198 1.062 1.00 0.00 H HETATM 74 H36 UNL 1 0.949 -1.680 0.436 1.00 0.00 H HETATM 75 H37 UNL 1 0.155 -1.678 -1.236 1.00 0.00 H HETATM 76 H38 UNL 1 -0.704 -3.432 0.211 1.00 0.00 H HETATM 77 H39 UNL 1 -1.257 -2.250 1.417 1.00 0.00 H HETATM 78 H40 UNL 1 -2.032 -2.451 -1.556 1.00 0.00 H HETATM 79 H41 UNL 1 -2.672 -1.137 -0.503 1.00 0.00 H HETATM 80 H42 UNL 1 -4.236 -2.951 -0.849 1.00 0.00 H HETATM 81 H43 UNL 1 -3.102 -4.124 -0.180 1.00 0.00 H HETATM 82 H44 UNL 1 -3.129 -3.068 2.053 1.00 0.00 H HETATM 83 H45 UNL 1 -4.781 -3.481 1.509 1.00 0.00 H HETATM 84 H46 UNL 1 -3.492 -0.708 1.425 1.00 0.00 H HETATM 85 H47 UNL 1 -4.727 -1.350 2.587 1.00 0.00 H HETATM 86 H48 UNL 1 -5.228 -1.231 -0.448 1.00 0.00 H HETATM 87 H49 UNL 1 -6.327 -1.791 0.927 1.00 0.00 H HETATM 88 H50 UNL 1 -6.441 0.448 1.786 1.00 0.00 H HETATM 89 H51 UNL 1 -5.209 1.036 0.574 1.00 0.00 H HETATM 90 H52 UNL 1 -9.126 0.627 -1.651 1.00 0.00 H HETATM 91 H53 UNL 1 -11.154 -0.692 -1.579 1.00 0.00 H HETATM 92 H54 UNL 1 -10.734 -1.375 0.076 1.00 0.00 H HETATM 93 H55 UNL 1 -11.226 1.520 -1.028 1.00 0.00 H HETATM 94 H56 UNL 1 -9.833 2.415 -0.371 1.00 0.00 H HETATM 95 H57 UNL 1 -12.988 1.387 1.541 1.00 0.00 H HETATM 96 H58 UNL 1 -12.076 -0.199 1.661 1.00 0.00 H HETATM 97 H59 UNL 1 -12.490 0.443 0.044 1.00 0.00 H HETATM 98 H60 UNL 1 -12.042 3.262 0.988 1.00 0.00 H HETATM 99 H61 UNL 1 -11.383 2.755 2.632 1.00 0.00 H HETATM 100 H62 UNL 1 -10.234 3.354 1.382 1.00 0.00 H HETATM 101 H63 UNL 1 -10.543 1.092 3.055 1.00 0.00 H HETATM 102 H64 UNL 1 -9.966 -0.220 2.012 1.00 0.00 H HETATM 103 H65 UNL 1 -9.086 1.388 2.088 1.00 0.00 H CONECT 1 2 39 40 41 CONECT 2 3 42 43 CONECT 3 4 44 45 CONECT 4 5 46 47 CONECT 5 6 48 49 CONECT 6 7 50 51 CONECT 7 8 52 53 CONECT 8 9 54 55 CONECT 9 10 56 57 CONECT 10 11 58 59 CONECT 11 12 60 61 CONECT 12 13 62 63 CONECT 13 14 64 65 CONECT 14 15 66 67 CONECT 15 16 68 69 CONECT 16 17 70 71 CONECT 17 18 72 73 CONECT 18 19 74 75 CONECT 19 20 76 77 CONECT 20 21 78 79 CONECT 21 22 80 81 CONECT 22 23 82 83 CONECT 23 24 84 85 CONECT 24 25 86 87 CONECT 25 26 88 89 CONECT 26 27 27 28 CONECT 28 29 CONECT 29 30 34 90 CONECT 30 31 91 92 CONECT 31 32 32 33 CONECT 34 35 93 94 CONECT 35 36 37 38 CONECT 36 95 96 97 CONECT 37 98 99 100 CONECT 38 101 102 103 END