COMPND HMDB0014689 HETATM 1 C1 UNL 1 3.001 -3.889 -2.187 1.00 0.00 C HETATM 2 O1 UNL 1 1.901 -3.023 -2.491 1.00 0.00 O HETATM 3 C2 UNL 1 1.833 -1.800 -1.838 1.00 0.00 C HETATM 4 C3 UNL 1 2.794 -1.414 -0.915 1.00 0.00 C HETATM 5 C4 UNL 1 2.774 -0.225 -0.246 1.00 0.00 C HETATM 6 C5 UNL 1 3.780 0.214 0.716 1.00 0.00 C HETATM 7 O2 UNL 1 3.528 1.156 1.519 1.00 0.00 O HETATM 8 N1 UNL 1 5.037 -0.428 0.733 1.00 0.00 N HETATM 9 S1 UNL 1 6.284 0.046 1.844 1.00 0.00 S HETATM 10 O3 UNL 1 5.792 -0.001 3.262 1.00 0.00 O HETATM 11 O4 UNL 1 7.454 -0.902 1.733 1.00 0.00 O HETATM 12 C6 UNL 1 6.846 1.661 1.510 1.00 0.00 C HETATM 13 C7 UNL 1 6.291 2.370 0.473 1.00 0.00 C HETATM 14 C8 UNL 1 6.759 3.642 0.243 1.00 0.00 C HETATM 15 C9 UNL 1 7.743 4.224 0.997 1.00 0.00 C HETATM 16 C10 UNL 1 8.289 3.499 2.034 1.00 0.00 C HETATM 17 C11 UNL 1 7.822 2.218 2.271 1.00 0.00 C HETATM 18 C12 UNL 1 8.412 1.439 3.392 1.00 0.00 C HETATM 19 C13 UNL 1 1.705 0.636 -0.529 1.00 0.00 C HETATM 20 C14 UNL 1 0.748 0.261 -1.443 1.00 0.00 C HETATM 21 C15 UNL 1 0.777 -0.948 -2.118 1.00 0.00 C HETATM 22 C16 UNL 1 -0.239 -1.337 -3.096 1.00 0.00 C HETATM 23 C17 UNL 1 -1.213 -2.341 -2.626 1.00 0.00 C HETATM 24 C18 UNL 1 -1.275 -3.680 -2.936 1.00 0.00 C HETATM 25 N2 UNL 1 -2.308 -4.241 -2.314 1.00 0.00 N HETATM 26 C19 UNL 1 -2.696 -5.636 -2.395 1.00 0.00 C HETATM 27 C20 UNL 1 -2.937 -3.315 -1.598 1.00 0.00 C HETATM 28 C21 UNL 1 -4.050 -3.390 -0.788 1.00 0.00 C HETATM 29 C22 UNL 1 -4.473 -2.211 -0.160 1.00 0.00 C HETATM 30 C23 UNL 1 -3.824 -1.019 -0.327 1.00 0.00 C HETATM 31 N3 UNL 1 -4.277 0.158 0.297 1.00 0.00 N HETATM 32 C24 UNL 1 -5.560 0.359 0.784 1.00 0.00 C HETATM 33 O5 UNL 1 -6.457 -0.481 0.713 1.00 0.00 O HETATM 34 O6 UNL 1 -5.890 1.567 1.396 1.00 0.00 O HETATM 35 C25 UNL 1 -7.169 1.854 1.907 1.00 0.00 C HETATM 36 C26 UNL 1 -7.183 2.365 3.315 1.00 0.00 C HETATM 37 C27 UNL 1 -6.454 3.661 3.207 1.00 0.00 C HETATM 38 C28 UNL 1 -6.724 4.154 1.795 1.00 0.00 C HETATM 39 C29 UNL 1 -7.631 3.090 1.155 1.00 0.00 C HETATM 40 C30 UNL 1 -2.702 -0.970 -1.150 1.00 0.00 C HETATM 41 C31 UNL 1 -2.273 -2.106 -1.771 1.00 0.00 C HETATM 42 H1 UNL 1 3.960 -3.384 -2.401 1.00 0.00 H HETATM 43 H2 UNL 1 2.997 -4.129 -1.098 1.00 0.00 H HETATM 44 H3 UNL 1 2.960 -4.797 -2.818 1.00 0.00 H HETATM 45 H4 UNL 1 3.610 -2.104 -0.714 1.00 0.00 H HETATM 46 H5 UNL 1 5.226 -1.199 0.068 1.00 0.00 H HETATM 47 H6 UNL 1 5.517 1.975 -0.163 1.00 0.00 H HETATM 48 H7 UNL 1 6.307 4.190 -0.585 1.00 0.00 H HETATM 49 H8 UNL 1 8.096 5.237 0.791 1.00 0.00 H HETATM 50 H9 UNL 1 9.060 3.960 2.622 1.00 0.00 H HETATM 51 H10 UNL 1 7.669 1.153 4.157 1.00 0.00 H HETATM 52 H11 UNL 1 8.875 0.538 2.959 1.00 0.00 H HETATM 53 H12 UNL 1 9.194 2.044 3.915 1.00 0.00 H HETATM 54 H13 UNL 1 1.658 1.580 -0.019 1.00 0.00 H HETATM 55 H14 UNL 1 -0.080 0.944 -1.659 1.00 0.00 H HETATM 56 H15 UNL 1 -0.737 -0.405 -3.471 1.00 0.00 H HETATM 57 H16 UNL 1 0.293 -1.732 -4.009 1.00 0.00 H HETATM 58 H17 UNL 1 -0.561 -4.194 -3.605 1.00 0.00 H HETATM 59 H18 UNL 1 -2.588 -5.948 -3.457 1.00 0.00 H HETATM 60 H19 UNL 1 -2.022 -6.224 -1.737 1.00 0.00 H HETATM 61 H20 UNL 1 -3.754 -5.751 -2.075 1.00 0.00 H HETATM 62 H21 UNL 1 -4.562 -4.321 -0.654 1.00 0.00 H HETATM 63 H22 UNL 1 -5.347 -2.357 0.468 1.00 0.00 H HETATM 64 H23 UNL 1 -3.595 0.974 0.416 1.00 0.00 H HETATM 65 H24 UNL 1 -7.884 1.017 1.751 1.00 0.00 H HETATM 66 H25 UNL 1 -6.786 1.669 4.063 1.00 0.00 H HETATM 67 H26 UNL 1 -8.251 2.602 3.552 1.00 0.00 H HETATM 68 H27 UNL 1 -5.349 3.472 3.345 1.00 0.00 H HETATM 69 H28 UNL 1 -6.846 4.353 3.979 1.00 0.00 H HETATM 70 H29 UNL 1 -5.774 4.120 1.200 1.00 0.00 H HETATM 71 H30 UNL 1 -7.207 5.149 1.781 1.00 0.00 H HETATM 72 H31 UNL 1 -8.668 3.343 1.407 1.00 0.00 H HETATM 73 H32 UNL 1 -7.421 3.008 0.069 1.00 0.00 H HETATM 74 H33 UNL 1 -2.225 0.001 -1.249 1.00 0.00 H CONECT 1 2 42 43 44 CONECT 2 3 CONECT 3 4 4 21 CONECT 4 5 45 CONECT 5 6 19 19 CONECT 6 7 7 8 CONECT 8 9 46 CONECT 9 10 10 11 11 CONECT 9 12 CONECT 12 13 13 17 CONECT 13 14 47 CONECT 14 15 15 48 CONECT 15 16 49 CONECT 16 17 17 50 CONECT 17 18 CONECT 18 51 52 53 CONECT 19 20 54 CONECT 20 21 21 55 CONECT 21 22 CONECT 22 23 56 57 CONECT 23 24 24 41 CONECT 24 25 58 CONECT 25 26 27 CONECT 26 59 60 61 CONECT 27 28 28 41 CONECT 28 29 62 CONECT 29 30 30 63 CONECT 30 31 40 CONECT 31 32 64 CONECT 32 33 33 34 CONECT 34 35 CONECT 35 36 39 65 CONECT 36 37 66 67 CONECT 37 38 68 69 CONECT 38 39 70 71 CONECT 39 72 73 CONECT 40 41 41 74 END