COMPND HMDB0000815 HETATM 1 C1 UNL 1 -1.204 -4.863 -1.149 1.00 0.00 C HETATM 2 C2 UNL 1 -1.220 -3.632 -0.271 1.00 0.00 C HETATM 3 C3 UNL 1 -2.355 -2.977 0.133 1.00 0.00 C HETATM 4 C4 UNL 1 -3.750 -3.420 -0.245 1.00 0.00 C HETATM 5 C5 UNL 1 -4.077 -4.633 0.610 1.00 0.00 C HETATM 6 C6 UNL 1 -3.997 -4.281 2.037 1.00 0.00 C HETATM 7 O1 UNL 1 -4.975 -3.809 2.672 1.00 0.00 O HETATM 8 O2 UNL 1 -2.824 -4.455 2.747 1.00 0.00 O HETATM 9 C7 UNL 1 -1.943 -1.900 0.945 1.00 0.00 C HETATM 10 C8 UNL 1 -2.893 -1.018 1.471 1.00 0.00 C HETATM 11 C9 UNL 1 -2.867 0.390 1.410 1.00 0.00 C HETATM 12 N1 UNL 1 -1.692 1.014 1.225 1.00 0.00 N HETATM 13 C10 UNL 1 -1.823 2.342 1.175 1.00 0.00 C HETATM 14 C11 UNL 1 -0.686 3.132 0.994 1.00 0.00 C HETATM 15 C12 UNL 1 0.578 2.730 0.537 1.00 0.00 C HETATM 16 N2 UNL 1 1.279 1.611 0.769 1.00 0.00 N HETATM 17 C13 UNL 1 2.402 1.674 0.036 1.00 0.00 C HETATM 18 C14 UNL 1 3.452 0.740 -0.109 1.00 0.00 C HETATM 19 C15 UNL 1 3.315 -0.634 -0.304 1.00 0.00 C HETATM 20 N3 UNL 1 2.187 -1.241 0.048 1.00 0.00 N HETATM 21 C16 UNL 1 2.262 -2.539 -0.243 1.00 0.00 C HETATM 22 C17 UNL 1 1.171 -3.363 0.025 1.00 0.00 C HETATM 23 C18 UNL 1 -0.146 -2.936 0.307 1.00 0.00 C HETATM 24 N4 UNL 1 -0.596 -1.904 1.037 1.00 0.00 N HETATM 25 C19 UNL 1 3.566 -2.787 -0.842 1.00 0.00 C HETATM 26 C20 UNL 1 4.007 -4.143 -1.365 1.00 0.00 C HETATM 27 C21 UNL 1 4.171 -5.128 -0.288 1.00 0.00 C HETATM 28 O3 UNL 1 4.646 -6.294 -0.595 1.00 0.00 O HETATM 29 O4 UNL 1 3.861 -4.917 1.027 1.00 0.00 O HETATM 30 C22 UNL 1 4.237 -1.659 -0.895 1.00 0.00 C HETATM 31 C23 UNL 1 5.581 -1.308 -1.348 1.00 0.00 C HETATM 32 C24 UNL 1 6.588 -2.316 -1.677 1.00 0.00 C HETATM 33 C25 UNL 1 6.972 -3.226 -0.574 1.00 0.00 C HETATM 34 O5 UNL 1 6.448 -3.051 0.553 1.00 0.00 O HETATM 35 O6 UNL 1 7.876 -4.258 -0.716 1.00 0.00 O HETATM 36 C26 UNL 1 2.428 2.884 -0.690 1.00 0.00 C HETATM 37 C27 UNL 1 3.506 3.370 -1.639 1.00 0.00 C HETATM 38 C28 UNL 1 3.284 2.628 -2.911 1.00 0.00 C HETATM 39 O7 UNL 1 2.289 1.864 -3.058 1.00 0.00 O HETATM 40 O8 UNL 1 4.143 2.729 -3.983 1.00 0.00 O HETATM 41 C29 UNL 1 1.279 3.552 -0.375 1.00 0.00 C HETATM 42 C30 UNL 1 0.892 4.925 -0.881 1.00 0.00 C HETATM 43 C31 UNL 1 1.282 5.933 0.159 1.00 0.00 C HETATM 44 C32 UNL 1 0.925 7.318 -0.210 1.00 0.00 C HETATM 45 O9 UNL 1 0.345 7.534 -1.295 1.00 0.00 O HETATM 46 O10 UNL 1 1.230 8.360 0.639 1.00 0.00 O HETATM 47 C33 UNL 1 -3.245 2.612 1.348 1.00 0.00 C HETATM 48 C34 UNL 1 -3.856 3.969 1.407 1.00 0.00 C HETATM 49 C35 UNL 1 -4.542 4.270 0.128 1.00 0.00 C HETATM 50 O11 UNL 1 -4.493 3.419 -0.797 1.00 0.00 O HETATM 51 O12 UNL 1 -5.235 5.442 -0.100 1.00 0.00 O HETATM 52 C36 UNL 1 -3.859 1.453 1.486 1.00 0.00 C HETATM 53 C37 UNL 1 -5.338 1.267 1.661 1.00 0.00 C HETATM 54 C38 UNL 1 -5.913 0.490 0.492 1.00 0.00 C HETATM 55 C39 UNL 1 -7.379 0.312 0.632 1.00 0.00 C HETATM 56 O13 UNL 1 -8.095 -0.314 -0.192 1.00 0.00 O HETATM 57 O14 UNL 1 -8.052 0.851 1.721 1.00 0.00 O HETATM 58 H1 UNL 1 -2.183 -4.915 -1.653 1.00 0.00 H HETATM 59 H2 UNL 1 -0.446 -4.748 -1.957 1.00 0.00 H HETATM 60 H3 UNL 1 -1.063 -5.774 -0.538 1.00 0.00 H HETATM 61 H4 UNL 1 -3.793 -3.673 -1.319 1.00 0.00 H HETATM 62 H5 UNL 1 -4.440 -2.619 0.040 1.00 0.00 H HETATM 63 H6 UNL 1 -5.099 -4.987 0.358 1.00 0.00 H HETATM 64 H7 UNL 1 -3.324 -5.402 0.391 1.00 0.00 H HETATM 65 H8 UNL 1 -2.721 -5.230 3.370 1.00 0.00 H HETATM 66 H9 UNL 1 -3.807 -1.363 1.995 1.00 0.00 H HETATM 67 H10 UNL 1 -0.900 4.188 1.247 1.00 0.00 H HETATM 68 H11 UNL 1 1.002 0.797 1.480 1.00 0.00 H HETATM 69 H12 UNL 1 4.510 1.058 -0.093 1.00 0.00 H HETATM 70 H13 UNL 1 1.403 -4.422 -0.017 1.00 0.00 H HETATM 71 H14 UNL 1 0.014 -1.202 1.650 1.00 0.00 H HETATM 72 H15 UNL 1 4.777 -4.122 -2.101 1.00 0.00 H HETATM 73 H16 UNL 1 3.046 -4.500 -1.910 1.00 0.00 H HETATM 74 H17 UNL 1 4.485 -5.291 1.759 1.00 0.00 H HETATM 75 H18 UNL 1 5.502 -0.508 -2.170 1.00 0.00 H HETATM 76 H19 UNL 1 6.019 -0.671 -0.499 1.00 0.00 H HETATM 77 H20 UNL 1 6.449 -2.803 -2.656 1.00 0.00 H HETATM 78 H21 UNL 1 7.569 -1.685 -1.814 1.00 0.00 H HETATM 79 H22 UNL 1 8.522 -4.601 -0.046 1.00 0.00 H HETATM 80 H23 UNL 1 3.323 4.437 -1.798 1.00 0.00 H HETATM 81 H24 UNL 1 4.508 3.136 -1.213 1.00 0.00 H HETATM 82 H25 UNL 1 4.193 3.472 -4.643 1.00 0.00 H HETATM 83 H26 UNL 1 1.383 5.139 -1.834 1.00 0.00 H HETATM 84 H27 UNL 1 -0.217 4.941 -0.943 1.00 0.00 H HETATM 85 H28 UNL 1 2.404 5.932 0.233 1.00 0.00 H HETATM 86 H29 UNL 1 0.903 5.688 1.144 1.00 0.00 H HETATM 87 H30 UNL 1 1.822 9.124 0.354 1.00 0.00 H HETATM 88 H31 UNL 1 -3.011 4.738 1.532 1.00 0.00 H HETATM 89 H32 UNL 1 -4.480 4.111 2.288 1.00 0.00 H HETATM 90 H33 UNL 1 -4.855 6.334 -0.293 1.00 0.00 H HETATM 91 H34 UNL 1 -5.782 2.261 1.794 1.00 0.00 H HETATM 92 H35 UNL 1 -5.490 0.725 2.609 1.00 0.00 H HETATM 93 H36 UNL 1 -5.483 -0.536 0.531 1.00 0.00 H HETATM 94 H37 UNL 1 -5.606 0.906 -0.490 1.00 0.00 H HETATM 95 H38 UNL 1 -8.280 0.260 2.534 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 3 23 CONECT 3 4 9 CONECT 4 5 61 62 CONECT 5 6 63 64 CONECT 6 7 7 8 CONECT 8 65 CONECT 9 10 10 24 CONECT 10 11 66 CONECT 11 12 12 52 CONECT 12 13 CONECT 13 14 14 47 CONECT 14 15 67 CONECT 15 16 41 41 CONECT 16 17 68 CONECT 17 18 36 36 CONECT 18 19 19 69 CONECT 19 20 30 CONECT 20 21 21 CONECT 21 22 25 CONECT 22 23 23 70 CONECT 23 24 CONECT 24 71 CONECT 25 26 30 30 CONECT 26 27 72 73 CONECT 27 28 28 29 CONECT 29 74 CONECT 30 31 CONECT 31 32 75 76 CONECT 32 33 77 78 CONECT 33 34 34 35 CONECT 35 79 CONECT 36 37 41 CONECT 37 38 80 81 CONECT 38 39 39 40 CONECT 40 82 CONECT 41 42 CONECT 42 43 83 84 CONECT 43 44 85 86 CONECT 44 45 45 46 CONECT 46 87 CONECT 47 48 52 52 CONECT 48 49 88 89 CONECT 49 50 50 51 CONECT 51 90 CONECT 52 53 CONECT 53 54 91 92 CONECT 54 55 93 94 CONECT 55 56 56 57 CONECT 57 95 END