COMPND HMDB0031827 HETATM 1 C1 UNL 1 -6.137 3.519 3.752 1.00 0.00 C HETATM 2 C2 UNL 1 -5.280 2.844 2.678 1.00 0.00 C HETATM 3 C3 UNL 1 -6.187 1.878 1.943 1.00 0.00 C HETATM 4 C4 UNL 1 -5.484 1.135 0.852 1.00 0.00 C HETATM 5 C5 UNL 1 -4.303 0.312 1.317 1.00 0.00 C HETATM 6 C6 UNL 1 -4.787 -0.701 2.302 1.00 0.00 C HETATM 7 C7 UNL 1 -3.742 -0.354 0.095 1.00 0.00 C HETATM 8 O1 UNL 1 -3.324 0.626 -0.870 1.00 0.00 O HETATM 9 C8 UNL 1 -3.892 0.734 -2.111 1.00 0.00 C HETATM 10 O2 UNL 1 -4.812 -0.066 -2.399 1.00 0.00 O HETATM 11 C9 UNL 1 -3.505 1.723 -3.141 1.00 0.00 C HETATM 12 C10 UNL 1 -2.489 2.682 -2.522 1.00 0.00 C HETATM 13 C11 UNL 1 -2.039 3.731 -3.522 1.00 0.00 C HETATM 14 C12 UNL 1 -3.152 4.546 -4.012 1.00 0.00 C HETATM 15 O3 UNL 1 -3.922 4.118 -4.918 1.00 0.00 O HETATM 16 O4 UNL 1 -3.381 5.817 -3.481 1.00 0.00 O HETATM 17 C13 UNL 1 -3.052 3.381 -1.354 1.00 0.00 C HETATM 18 O5 UNL 1 -2.490 3.287 -0.225 1.00 0.00 O HETATM 19 O6 UNL 1 -4.196 4.155 -1.435 1.00 0.00 O HETATM 20 C14 UNL 1 -2.643 -1.350 0.360 1.00 0.00 C HETATM 21 C15 UNL 1 -1.371 -0.712 0.805 1.00 0.00 C HETATM 22 C16 UNL 1 -0.223 -1.633 1.086 1.00 0.00 C HETATM 23 C17 UNL 1 -0.415 -2.640 2.149 1.00 0.00 C HETATM 24 C18 UNL 1 0.250 -2.211 -0.228 1.00 0.00 C HETATM 25 C19 UNL 1 1.392 -3.162 -0.104 1.00 0.00 C HETATM 26 C20 UNL 1 2.636 -2.609 0.489 1.00 0.00 C HETATM 27 C21 UNL 1 3.234 -1.437 -0.291 1.00 0.00 C HETATM 28 C22 UNL 1 3.582 -1.804 -1.678 1.00 0.00 C HETATM 29 C23 UNL 1 4.104 -0.743 -2.513 1.00 0.00 C HETATM 30 C24 UNL 1 5.350 0.014 -2.171 1.00 0.00 C HETATM 31 O7 UNL 1 6.386 -0.899 -2.035 1.00 0.00 O HETATM 32 C25 UNL 1 5.286 1.096 -1.226 1.00 0.00 C HETATM 33 C26 UNL 1 6.474 1.892 -0.922 1.00 0.00 C HETATM 34 O8 UNL 1 6.137 2.914 0.051 1.00 0.00 O HETATM 35 C27 UNL 1 7.777 1.389 -0.484 1.00 0.00 C HETATM 36 C28 UNL 1 8.589 0.511 -1.379 1.00 0.00 C HETATM 37 N1 UNL 1 8.651 2.517 -0.122 1.00 0.00 N1+ HETATM 38 C29 UNL 1 9.155 2.611 1.094 1.00 0.00 C HETATM 39 C30 UNL 1 9.982 3.657 1.489 1.00 0.00 C HETATM 40 C31 UNL 1 10.279 4.637 0.543 1.00 0.00 C HETATM 41 C32 UNL 1 9.753 4.538 -0.725 1.00 0.00 C HETATM 42 O9 UNL 1 10.052 5.515 -1.659 1.00 0.00 O HETATM 43 C33 UNL 1 8.927 3.448 -1.039 1.00 0.00 C HETATM 44 O10 UNL 1 -3.033 -2.330 1.284 1.00 0.00 O HETATM 45 C34 UNL 1 -3.116 -3.707 0.998 1.00 0.00 C HETATM 46 O11 UNL 1 -2.802 -4.011 -0.208 1.00 0.00 O HETATM 47 C35 UNL 1 -3.515 -4.696 1.985 1.00 0.00 C HETATM 48 C36 UNL 1 -4.963 -4.933 2.159 1.00 0.00 C HETATM 49 C37 UNL 1 -5.782 -5.415 1.038 1.00 0.00 C HETATM 50 C38 UNL 1 -5.931 -4.561 -0.144 1.00 0.00 C HETATM 51 O12 UNL 1 -5.613 -3.378 -0.186 1.00 0.00 O HETATM 52 O13 UNL 1 -6.479 -5.127 -1.322 1.00 0.00 O HETATM 53 C39 UNL 1 -5.212 -5.787 3.393 1.00 0.00 C HETATM 54 O14 UNL 1 -4.248 -6.155 4.063 1.00 0.00 O HETATM 55 O15 UNL 1 -6.508 -6.119 3.717 1.00 0.00 O HETATM 56 H1 UNL 1 -5.709 4.506 4.027 1.00 0.00 H HETATM 57 H2 UNL 1 -7.155 3.593 3.340 1.00 0.00 H HETATM 58 H3 UNL 1 -6.164 2.811 4.599 1.00 0.00 H HETATM 59 H4 UNL 1 -4.456 2.275 3.145 1.00 0.00 H HETATM 60 H5 UNL 1 -4.948 3.631 1.987 1.00 0.00 H HETATM 61 H6 UNL 1 -6.948 2.527 1.434 1.00 0.00 H HETATM 62 H7 UNL 1 -6.767 1.225 2.601 1.00 0.00 H HETATM 63 H8 UNL 1 -5.224 1.828 0.024 1.00 0.00 H HETATM 64 H9 UNL 1 -6.240 0.400 0.448 1.00 0.00 H HETATM 65 H10 UNL 1 -3.598 1.048 1.762 1.00 0.00 H HETATM 66 H11 UNL 1 -5.592 -0.334 2.984 1.00 0.00 H HETATM 67 H12 UNL 1 -3.948 -1.035 2.983 1.00 0.00 H HETATM 68 H13 UNL 1 -5.223 -1.596 1.816 1.00 0.00 H HETATM 69 H14 UNL 1 -4.563 -0.898 -0.390 1.00 0.00 H HETATM 70 H15 UNL 1 -4.355 2.256 -3.572 1.00 0.00 H HETATM 71 H16 UNL 1 -2.947 1.156 -3.927 1.00 0.00 H HETATM 72 H17 UNL 1 -1.578 2.140 -2.203 1.00 0.00 H HETATM 73 H18 UNL 1 -1.484 3.290 -4.375 1.00 0.00 H HETATM 74 H19 UNL 1 -1.329 4.389 -2.947 1.00 0.00 H HETATM 75 H20 UNL 1 -2.927 6.626 -3.932 1.00 0.00 H HETATM 76 H21 UNL 1 -4.705 4.486 -0.641 1.00 0.00 H HETATM 77 H22 UNL 1 -2.432 -1.862 -0.600 1.00 0.00 H HETATM 78 H23 UNL 1 -1.489 -0.072 1.708 1.00 0.00 H HETATM 79 H24 UNL 1 -0.977 0.019 0.033 1.00 0.00 H HETATM 80 H25 UNL 1 0.627 -0.937 1.397 1.00 0.00 H HETATM 81 H26 UNL 1 -1.283 -2.374 2.778 1.00 0.00 H HETATM 82 H27 UNL 1 0.460 -2.573 2.877 1.00 0.00 H HETATM 83 H28 UNL 1 -0.384 -3.702 1.828 1.00 0.00 H HETATM 84 H29 UNL 1 0.643 -1.329 -0.819 1.00 0.00 H HETATM 85 H30 UNL 1 -0.560 -2.613 -0.862 1.00 0.00 H HETATM 86 H31 UNL 1 1.132 -4.073 0.487 1.00 0.00 H HETATM 87 H32 UNL 1 1.614 -3.550 -1.131 1.00 0.00 H HETATM 88 H33 UNL 1 2.394 -2.200 1.504 1.00 0.00 H HETATM 89 H34 UNL 1 3.380 -3.399 0.647 1.00 0.00 H HETATM 90 H35 UNL 1 2.507 -0.620 -0.272 1.00 0.00 H HETATM 91 H36 UNL 1 4.111 -1.129 0.329 1.00 0.00 H HETATM 92 H37 UNL 1 4.155 -2.777 -1.737 1.00 0.00 H HETATM 93 H38 UNL 1 2.585 -2.127 -2.153 1.00 0.00 H HETATM 94 H39 UNL 1 4.263 -1.166 -3.561 1.00 0.00 H HETATM 95 H40 UNL 1 3.262 -0.000 -2.706 1.00 0.00 H HETATM 96 H41 UNL 1 5.624 0.518 -3.192 1.00 0.00 H HETATM 97 H42 UNL 1 6.408 -1.490 -2.827 1.00 0.00 H HETATM 98 H43 UNL 1 4.538 1.890 -1.684 1.00 0.00 H HETATM 99 H44 UNL 1 4.813 0.852 -0.226 1.00 0.00 H HETATM 100 H45 UNL 1 6.721 2.595 -1.822 1.00 0.00 H HETATM 101 H46 UNL 1 6.447 2.585 0.926 1.00 0.00 H HETATM 102 H47 UNL 1 7.699 0.804 0.491 1.00 0.00 H HETATM 103 H48 UNL 1 8.707 -0.537 -1.033 1.00 0.00 H HETATM 104 H49 UNL 1 8.413 0.651 -2.453 1.00 0.00 H HETATM 105 H50 UNL 1 9.687 0.882 -1.282 1.00 0.00 H HETATM 106 H51 UNL 1 8.946 1.863 1.863 1.00 0.00 H HETATM 107 H52 UNL 1 10.364 3.690 2.480 1.00 0.00 H HETATM 108 H53 UNL 1 10.921 5.454 0.844 1.00 0.00 H HETATM 109 H54 UNL 1 10.875 5.379 -2.242 1.00 0.00 H HETATM 110 H55 UNL 1 8.554 3.441 -2.053 1.00 0.00 H HETATM 111 H56 UNL 1 -3.067 -4.479 3.003 1.00 0.00 H HETATM 112 H57 UNL 1 -3.076 -5.682 1.626 1.00 0.00 H HETATM 113 H58 UNL 1 -5.456 -3.939 2.488 1.00 0.00 H HETATM 114 H59 UNL 1 -5.517 -6.465 0.720 1.00 0.00 H HETATM 115 H60 UNL 1 -6.840 -5.546 1.447 1.00 0.00 H HETATM 116 H61 UNL 1 -6.196 -6.079 -1.513 1.00 0.00 H HETATM 117 H62 UNL 1 -6.688 -6.915 4.313 1.00 0.00 H CONECT 1 2 56 57 58 CONECT 2 3 59 60 CONECT 3 4 61 62 CONECT 4 5 63 64 CONECT 5 6 7 65 CONECT 6 66 67 68 CONECT 7 8 20 69 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 70 71 CONECT 12 13 17 72 CONECT 13 14 73 74 CONECT 14 15 15 16 CONECT 16 75 CONECT 17 18 18 19 CONECT 19 76 CONECT 20 21 44 77 CONECT 21 22 78 79 CONECT 22 23 24 80 CONECT 23 81 82 83 CONECT 24 25 84 85 CONECT 25 26 86 87 CONECT 26 27 88 89 CONECT 27 28 90 91 CONECT 28 29 92 93 CONECT 29 30 94 95 CONECT 30 31 32 96 CONECT 31 97 CONECT 32 33 98 99 CONECT 33 34 35 100 CONECT 34 101 CONECT 35 36 37 102 CONECT 36 103 104 105 CONECT 37 38 38 43 CONECT 38 39 106 CONECT 39 40 40 107 CONECT 40 41 108 CONECT 41 42 43 43 CONECT 42 109 CONECT 43 110 CONECT 44 45 CONECT 45 46 46 47 CONECT 47 48 111 112 CONECT 48 49 53 113 CONECT 49 50 114 115 CONECT 50 51 51 52 CONECT 52 116 CONECT 53 54 54 55 CONECT 55 117 END