COMPND HMDB0298815 HETATM 1 C1 UNL 1 -11.004 3.112 0.805 1.00 0.00 C HETATM 2 C2 UNL 1 -10.686 1.612 0.577 1.00 0.00 C HETATM 3 C3 UNL 1 -11.569 1.166 -0.523 1.00 0.00 C HETATM 4 C4 UNL 1 -11.413 -0.229 -0.944 1.00 0.00 C HETATM 5 C5 UNL 1 -11.715 -1.374 -0.090 1.00 0.00 C HETATM 6 C6 UNL 1 -11.019 -1.604 1.190 1.00 0.00 C HETATM 7 O1 UNL 1 -11.544 -2.841 1.703 1.00 0.00 O HETATM 8 C7 UNL 1 -9.541 -1.636 1.133 1.00 0.00 C HETATM 9 C8 UNL 1 -8.907 -2.349 0.236 1.00 0.00 C HETATM 10 C9 UNL 1 -7.505 -2.552 -0.036 1.00 0.00 C HETATM 11 C10 UNL 1 -6.450 -2.086 0.844 1.00 0.00 C HETATM 12 C11 UNL 1 -6.127 -0.685 1.109 1.00 0.00 C HETATM 13 C12 UNL 1 -5.714 0.212 0.047 1.00 0.00 C HETATM 14 C13 UNL 1 -4.555 0.850 0.025 1.00 0.00 C HETATM 15 C14 UNL 1 -3.490 0.797 1.007 1.00 0.00 C HETATM 16 C15 UNL 1 -2.211 0.340 0.339 1.00 0.00 C HETATM 17 O2 UNL 1 -1.980 -0.871 0.143 1.00 0.00 O HETATM 18 O3 UNL 1 -1.262 1.243 -0.072 1.00 0.00 O HETATM 19 C16 UNL 1 -0.043 0.918 -0.692 1.00 0.00 C HETATM 20 C17 UNL 1 0.818 0.046 0.210 1.00 0.00 C HETATM 21 O4 UNL 1 1.064 0.711 1.385 1.00 0.00 O HETATM 22 C18 UNL 1 2.106 -0.332 -0.456 1.00 0.00 C HETATM 23 O5 UNL 1 2.952 0.680 -0.837 1.00 0.00 O HETATM 24 C19 UNL 1 3.550 1.562 0.030 1.00 0.00 C HETATM 25 O6 UNL 1 3.396 1.538 1.269 1.00 0.00 O HETATM 26 C20 UNL 1 4.425 2.602 -0.538 1.00 0.00 C HETATM 27 C21 UNL 1 5.896 2.171 -0.403 1.00 0.00 C HETATM 28 C22 UNL 1 6.250 1.969 1.012 1.00 0.00 C HETATM 29 C23 UNL 1 7.611 1.563 1.398 1.00 0.00 C HETATM 30 C24 UNL 1 8.784 2.407 1.139 1.00 0.00 C HETATM 31 C25 UNL 1 9.190 2.740 -0.241 1.00 0.00 C HETATM 32 C26 UNL 1 9.477 1.508 -1.082 1.00 0.00 C HETATM 33 C27 UNL 1 10.611 0.697 -0.425 1.00 0.00 C HETATM 34 C28 UNL 1 10.837 -0.482 -1.317 1.00 0.00 C HETATM 35 C29 UNL 1 11.852 -1.422 -0.813 1.00 0.00 C HETATM 36 C30 UNL 1 13.234 -0.965 -0.596 1.00 0.00 C HETATM 37 C31 UNL 1 13.475 0.112 0.402 1.00 0.00 C HETATM 38 C32 UNL 1 14.031 -2.208 -0.135 1.00 0.00 C HETATM 39 C33 UNL 1 -5.216 -2.668 0.075 1.00 0.00 C HETATM 40 O7 UNL 1 -5.216 -4.033 0.244 1.00 0.00 O HETATM 41 C34 UNL 1 -5.569 -2.326 -1.371 1.00 0.00 C HETATM 42 C35 UNL 1 -7.059 -2.181 -1.440 1.00 0.00 C HETATM 43 O8 UNL 1 -7.552 -3.174 -2.337 1.00 0.00 O HETATM 44 H1 UNL 1 -10.435 3.442 1.678 1.00 0.00 H HETATM 45 H2 UNL 1 -12.111 3.186 0.914 1.00 0.00 H HETATM 46 H3 UNL 1 -10.731 3.608 -0.142 1.00 0.00 H HETATM 47 H4 UNL 1 -10.822 1.104 1.516 1.00 0.00 H HETATM 48 H5 UNL 1 -9.613 1.522 0.268 1.00 0.00 H HETATM 49 H6 UNL 1 -11.545 1.884 -1.399 1.00 0.00 H HETATM 50 H7 UNL 1 -12.654 1.291 -0.164 1.00 0.00 H HETATM 51 H8 UNL 1 -12.048 -0.339 -1.907 1.00 0.00 H HETATM 52 H9 UNL 1 -10.363 -0.375 -1.420 1.00 0.00 H HETATM 53 H10 UNL 1 -11.775 -2.343 -0.707 1.00 0.00 H HETATM 54 H11 UNL 1 -12.829 -1.271 0.196 1.00 0.00 H HETATM 55 H12 UNL 1 -11.396 -0.886 1.961 1.00 0.00 H HETATM 56 H13 UNL 1 -10.856 -3.161 2.363 1.00 0.00 H HETATM 57 H14 UNL 1 -8.998 -1.065 1.862 1.00 0.00 H HETATM 58 H15 UNL 1 -9.595 -2.911 -0.450 1.00 0.00 H HETATM 59 H16 UNL 1 -7.364 -3.714 -0.061 1.00 0.00 H HETATM 60 H17 UNL 1 -6.467 -2.680 1.824 1.00 0.00 H HETATM 61 H18 UNL 1 -5.359 -0.584 1.945 1.00 0.00 H HETATM 62 H19 UNL 1 -7.023 -0.183 1.612 1.00 0.00 H HETATM 63 H20 UNL 1 -6.392 0.425 -0.809 1.00 0.00 H HETATM 64 H21 UNL 1 -4.369 1.508 -0.853 1.00 0.00 H HETATM 65 H22 UNL 1 -3.259 1.836 1.391 1.00 0.00 H HETATM 66 H23 UNL 1 -3.609 0.170 1.884 1.00 0.00 H HETATM 67 H24 UNL 1 -0.277 0.336 -1.604 1.00 0.00 H HETATM 68 H25 UNL 1 0.475 1.832 -0.999 1.00 0.00 H HETATM 69 H26 UNL 1 0.307 -0.910 0.461 1.00 0.00 H HETATM 70 H27 UNL 1 0.350 0.636 2.055 1.00 0.00 H HETATM 71 H28 UNL 1 2.679 -1.074 0.191 1.00 0.00 H HETATM 72 H29 UNL 1 1.884 -0.967 -1.372 1.00 0.00 H HETATM 73 H30 UNL 1 4.262 2.713 -1.643 1.00 0.00 H HETATM 74 H31 UNL 1 4.327 3.575 -0.056 1.00 0.00 H HETATM 75 H32 UNL 1 6.492 2.931 -0.899 1.00 0.00 H HETATM 76 H33 UNL 1 5.956 1.204 -0.974 1.00 0.00 H HETATM 77 H34 UNL 1 5.952 2.863 1.640 1.00 0.00 H HETATM 78 H35 UNL 1 5.579 1.107 1.376 1.00 0.00 H HETATM 79 H36 UNL 1 7.840 0.519 0.985 1.00 0.00 H HETATM 80 H37 UNL 1 7.580 1.422 2.539 1.00 0.00 H HETATM 81 H38 UNL 1 9.704 2.025 1.684 1.00 0.00 H HETATM 82 H39 UNL 1 8.622 3.404 1.671 1.00 0.00 H HETATM 83 H40 UNL 1 8.589 3.432 -0.814 1.00 0.00 H HETATM 84 H41 UNL 1 10.252 3.209 -0.121 1.00 0.00 H HETATM 85 H42 UNL 1 8.611 0.871 -1.235 1.00 0.00 H HETATM 86 H43 UNL 1 9.865 1.836 -2.058 1.00 0.00 H HETATM 87 H44 UNL 1 11.496 1.400 -0.444 1.00 0.00 H HETATM 88 H45 UNL 1 10.348 0.386 0.583 1.00 0.00 H HETATM 89 H46 UNL 1 9.865 -1.024 -1.516 1.00 0.00 H HETATM 90 H47 UNL 1 11.133 -0.136 -2.355 1.00 0.00 H HETATM 91 H48 UNL 1 11.927 -2.281 -1.571 1.00 0.00 H HETATM 92 H49 UNL 1 11.511 -1.954 0.123 1.00 0.00 H HETATM 93 H50 UNL 1 13.696 -0.625 -1.580 1.00 0.00 H HETATM 94 H51 UNL 1 14.431 -0.162 0.949 1.00 0.00 H HETATM 95 H52 UNL 1 13.719 1.113 -0.033 1.00 0.00 H HETATM 96 H53 UNL 1 12.657 0.165 1.130 1.00 0.00 H HETATM 97 H54 UNL 1 13.705 -3.043 -0.787 1.00 0.00 H HETATM 98 H55 UNL 1 13.747 -2.405 0.908 1.00 0.00 H HETATM 99 H56 UNL 1 15.121 -2.050 -0.285 1.00 0.00 H HETATM 100 H57 UNL 1 -4.322 -2.134 0.347 1.00 0.00 H HETATM 101 H58 UNL 1 -4.361 -4.462 0.077 1.00 0.00 H HETATM 102 H59 UNL 1 -5.109 -1.378 -1.710 1.00 0.00 H HETATM 103 H60 UNL 1 -5.236 -3.163 -2.034 1.00 0.00 H HETATM 104 H61 UNL 1 -7.456 -1.254 -1.824 1.00 0.00 H HETATM 105 H62 UNL 1 -8.519 -2.960 -2.444 1.00 0.00 H CONECT 1 2 44 45 46 CONECT 2 3 47 48 CONECT 3 4 49 50 CONECT 4 5 51 52 CONECT 5 6 53 54 CONECT 6 7 8 55 CONECT 7 56 CONECT 8 9 9 57 CONECT 9 10 58 CONECT 10 11 42 59 CONECT 11 12 39 60 CONECT 12 13 61 62 CONECT 13 14 14 63 CONECT 14 15 64 CONECT 15 16 65 66 CONECT 16 17 17 18 CONECT 18 19 CONECT 19 20 67 68 CONECT 20 21 22 69 CONECT 21 70 CONECT 22 23 71 72 CONECT 23 24 CONECT 24 25 25 26 CONECT 26 27 73 74 CONECT 27 28 75 76 CONECT 28 29 77 78 CONECT 29 30 79 80 CONECT 30 31 81 82 CONECT 31 32 83 84 CONECT 32 33 85 86 CONECT 33 34 87 88 CONECT 34 35 89 90 CONECT 35 36 91 92 CONECT 36 37 38 93 CONECT 37 94 95 96 CONECT 38 97 98 99 CONECT 39 40 41 100 CONECT 40 101 CONECT 41 42 102 103 CONECT 42 43 104 CONECT 43 105 END