COMPND HMDB0033679 HETATM 1 C1 UNL 1 4.399 0.715 0.754 1.00 0.00 C HETATM 2 C2 UNL 1 3.553 -0.521 0.576 1.00 0.00 C HETATM 3 C3 UNL 1 2.131 -0.201 0.169 1.00 0.00 C HETATM 4 O1 UNL 1 1.563 0.840 0.856 1.00 0.00 O HETATM 5 C4 UNL 1 1.140 1.852 -0.003 1.00 0.00 C HETATM 6 C5 UNL 1 -0.378 2.002 0.098 1.00 0.00 C HETATM 7 O2 UNL 1 -1.050 0.899 -0.369 1.00 0.00 O HETATM 8 C6 UNL 1 -1.912 0.106 0.304 1.00 0.00 C HETATM 9 C7 UNL 1 -2.206 0.377 1.657 1.00 0.00 C HETATM 10 C8 UNL 1 -3.092 -0.461 2.305 1.00 0.00 C HETATM 11 C9 UNL 1 -3.411 -0.236 3.625 1.00 0.00 C HETATM 12 O3 UNL 1 -2.859 0.814 4.315 1.00 0.00 O HETATM 13 C10 UNL 1 -4.306 -1.101 4.241 1.00 0.00 C HETATM 14 C11 UNL 1 -4.844 -2.141 3.535 1.00 0.00 C HETATM 15 O4 UNL 1 -5.743 -2.995 4.184 1.00 0.00 O HETATM 16 C12 UNL 1 -4.528 -2.361 2.231 1.00 0.00 C HETATM 17 C13 UNL 1 -3.640 -1.520 1.585 1.00 0.00 C HETATM 18 O5 UNL 1 -3.327 -1.719 0.330 1.00 0.00 O1+ HETATM 19 C14 UNL 1 -2.484 -0.951 -0.342 1.00 0.00 C HETATM 20 C15 UNL 1 -2.221 -1.279 -1.729 1.00 0.00 C HETATM 21 C16 UNL 1 -1.402 -0.621 -2.576 1.00 0.00 C HETATM 22 C17 UNL 1 -1.217 -1.025 -3.906 1.00 0.00 C HETATM 23 C18 UNL 1 -1.876 -2.122 -4.398 1.00 0.00 C HETATM 24 O6 UNL 1 -1.744 -2.583 -5.706 1.00 0.00 O HETATM 25 C19 UNL 1 -2.728 -2.824 -3.554 1.00 0.00 C HETATM 26 C20 UNL 1 -2.880 -2.401 -2.272 1.00 0.00 C HETATM 27 O7 UNL 1 -0.742 3.098 -0.708 1.00 0.00 O HETATM 28 C21 UNL 1 -0.474 4.308 -0.132 1.00 0.00 C HETATM 29 C22 UNL 1 -0.265 5.347 -1.240 1.00 0.00 C HETATM 30 O8 UNL 1 0.005 6.562 -0.617 1.00 0.00 O HETATM 31 C23 UNL 1 0.731 4.228 0.744 1.00 0.00 C HETATM 32 O9 UNL 1 0.408 4.161 2.099 1.00 0.00 O HETATM 33 C24 UNL 1 1.740 3.194 0.328 1.00 0.00 C HETATM 34 O10 UNL 1 2.428 3.725 -0.786 1.00 0.00 O HETATM 35 O11 UNL 1 1.397 -1.347 0.405 1.00 0.00 O HETATM 36 C25 UNL 1 1.784 -2.453 -0.278 1.00 0.00 C HETATM 37 C26 UNL 1 1.340 -3.666 0.553 1.00 0.00 C HETATM 38 O12 UNL 1 1.712 -4.837 -0.102 1.00 0.00 O HETATM 39 C27 UNL 1 3.194 -2.617 -0.630 1.00 0.00 C HETATM 40 O13 UNL 1 3.319 -3.081 -1.963 1.00 0.00 O HETATM 41 C28 UNL 1 4.075 -1.422 -0.510 1.00 0.00 C HETATM 42 O14 UNL 1 5.410 -1.780 -0.314 1.00 0.00 O HETATM 43 H1 UNL 1 4.536 1.186 -0.220 1.00 0.00 H HETATM 44 H2 UNL 1 5.414 0.335 1.073 1.00 0.00 H HETATM 45 H3 UNL 1 4.056 1.359 1.563 1.00 0.00 H HETATM 46 H4 UNL 1 3.533 -1.132 1.522 1.00 0.00 H HETATM 47 H5 UNL 1 2.108 0.042 -0.915 1.00 0.00 H HETATM 48 H6 UNL 1 1.351 1.606 -1.076 1.00 0.00 H HETATM 49 H7 UNL 1 -0.572 2.282 1.136 1.00 0.00 H HETATM 50 H8 UNL 1 -1.741 1.208 2.126 1.00 0.00 H HETATM 51 H9 UNL 1 -2.222 1.455 3.929 1.00 0.00 H HETATM 52 H10 UNL 1 -4.546 -0.903 5.296 1.00 0.00 H HETATM 53 H11 UNL 1 -6.720 -2.714 4.120 1.00 0.00 H HETATM 54 H12 UNL 1 -4.953 -3.194 1.648 1.00 0.00 H HETATM 55 H13 UNL 1 -0.861 0.232 -2.271 1.00 0.00 H HETATM 56 H14 UNL 1 -0.545 -0.467 -4.562 1.00 0.00 H HETATM 57 H15 UNL 1 -1.032 -3.270 -5.973 1.00 0.00 H HETATM 58 H16 UNL 1 -3.260 -3.709 -3.949 1.00 0.00 H HETATM 59 H17 UNL 1 -3.539 -2.948 -1.630 1.00 0.00 H HETATM 60 H18 UNL 1 -1.354 4.670 0.451 1.00 0.00 H HETATM 61 H19 UNL 1 0.616 5.076 -1.866 1.00 0.00 H HETATM 62 H20 UNL 1 -1.141 5.401 -1.893 1.00 0.00 H HETATM 63 H21 UNL 1 -0.740 6.882 -0.074 1.00 0.00 H HETATM 64 H22 UNL 1 1.263 5.219 0.630 1.00 0.00 H HETATM 65 H23 UNL 1 1.129 3.811 2.648 1.00 0.00 H HETATM 66 H24 UNL 1 2.499 3.130 1.134 1.00 0.00 H HETATM 67 H25 UNL 1 2.666 2.948 -1.344 1.00 0.00 H HETATM 68 H26 UNL 1 1.151 -2.514 -1.212 1.00 0.00 H HETATM 69 H27 UNL 1 0.261 -3.623 0.771 1.00 0.00 H HETATM 70 H28 UNL 1 1.929 -3.665 1.517 1.00 0.00 H HETATM 71 H29 UNL 1 1.898 -4.695 -1.053 1.00 0.00 H HETATM 72 H30 UNL 1 3.681 -3.435 -0.018 1.00 0.00 H HETATM 73 H31 UNL 1 4.112 -2.689 -2.408 1.00 0.00 H HETATM 74 H32 UNL 1 4.027 -0.865 -1.478 1.00 0.00 H HETATM 75 H33 UNL 1 5.993 -0.982 -0.384 1.00 0.00 H CONECT 1 2 43 44 45 CONECT 2 3 41 46 CONECT 3 4 35 47 CONECT 4 5 CONECT 5 6 33 48 CONECT 6 7 27 49 CONECT 7 8 CONECT 8 9 9 19 CONECT 9 10 50 CONECT 10 11 11 17 CONECT 11 12 13 CONECT 12 51 CONECT 13 14 14 52 CONECT 14 15 16 CONECT 15 53 CONECT 16 17 17 54 CONECT 17 18 CONECT 18 19 19 CONECT 19 20 CONECT 20 21 21 26 CONECT 21 22 55 CONECT 22 23 23 56 CONECT 23 24 25 CONECT 24 57 CONECT 25 26 26 58 CONECT 26 59 CONECT 27 28 CONECT 28 29 31 60 CONECT 29 30 61 62 CONECT 30 63 CONECT 31 32 33 64 CONECT 32 65 CONECT 33 34 66 CONECT 34 67 CONECT 35 36 CONECT 36 37 39 68 CONECT 37 38 69 70 CONECT 38 71 CONECT 39 40 41 72 CONECT 40 73 CONECT 41 42 74 CONECT 42 75 END