COMPND HMDB0301392 HETATM 1 C1 UNL 1 23.758 0.275 0.483 1.00 0.00 C HETATM 2 C2 UNL 1 22.908 0.012 -0.739 1.00 0.00 C HETATM 3 C3 UNL 1 21.440 0.236 -0.398 1.00 0.00 C HETATM 4 O1 UNL 1 21.200 1.522 0.018 1.00 0.00 O HETATM 5 C4 UNL 1 20.645 -0.075 -1.605 1.00 0.00 C HETATM 6 C5 UNL 1 19.328 -0.349 -1.577 1.00 0.00 C HETATM 7 C6 UNL 1 18.674 -0.331 -0.288 1.00 0.00 C HETATM 8 C7 UNL 1 17.401 -0.595 -0.155 1.00 0.00 C HETATM 9 C8 UNL 1 16.475 -0.936 -1.252 1.00 0.00 C HETATM 10 C9 UNL 1 15.349 0.041 -1.322 1.00 0.00 C HETATM 11 C10 UNL 1 15.203 1.084 -0.527 1.00 0.00 C HETATM 12 C11 UNL 1 14.003 1.987 -0.712 1.00 0.00 C HETATM 13 C12 UNL 1 13.208 1.998 0.542 1.00 0.00 C HETATM 14 C13 UNL 1 11.984 1.617 0.679 1.00 0.00 C HETATM 15 C14 UNL 1 11.067 1.083 -0.352 1.00 0.00 C HETATM 16 C15 UNL 1 10.688 -0.296 0.018 1.00 0.00 C HETATM 17 C16 UNL 1 9.509 -0.731 0.280 1.00 0.00 C HETATM 18 C17 UNL 1 8.255 0.076 0.272 1.00 0.00 C HETATM 19 C18 UNL 1 7.662 0.022 1.651 1.00 0.00 C HETATM 20 C19 UNL 1 6.496 -0.454 1.954 1.00 0.00 C HETATM 21 C20 UNL 1 5.525 -1.029 1.028 1.00 0.00 C HETATM 22 C21 UNL 1 4.212 -0.242 1.142 1.00 0.00 C HETATM 23 C22 UNL 1 3.662 -0.385 2.497 1.00 0.00 C HETATM 24 O2 UNL 1 4.213 -1.224 3.248 1.00 0.00 O HETATM 25 S1 UNL 1 2.301 0.544 3.109 1.00 0.00 S HETATM 26 C23 UNL 1 1.371 1.455 1.892 1.00 0.00 C HETATM 27 C24 UNL 1 0.589 0.473 1.030 1.00 0.00 C HETATM 28 N1 UNL 1 -0.262 -0.352 1.885 1.00 0.00 N HETATM 29 C25 UNL 1 -1.098 -1.314 1.283 1.00 0.00 C HETATM 30 O3 UNL 1 -1.169 -1.492 0.040 1.00 0.00 O HETATM 31 C26 UNL 1 -1.944 -2.174 2.160 1.00 0.00 C HETATM 32 C27 UNL 1 -2.908 -3.039 1.428 1.00 0.00 C HETATM 33 N2 UNL 1 -3.877 -2.193 0.712 1.00 0.00 N HETATM 34 C28 UNL 1 -4.894 -2.770 -0.065 1.00 0.00 C HETATM 35 O4 UNL 1 -4.889 -4.071 -0.129 1.00 0.00 O HETATM 36 C29 UNL 1 -5.961 -2.145 -0.820 1.00 0.00 C HETATM 37 O5 UNL 1 -6.347 -2.783 -1.988 1.00 0.00 O HETATM 38 C30 UNL 1 -6.076 -0.673 -0.896 1.00 0.00 C HETATM 39 C31 UNL 1 -7.276 -0.402 -1.847 1.00 0.00 C HETATM 40 C32 UNL 1 -4.859 -0.046 -1.474 1.00 0.00 C HETATM 41 C33 UNL 1 -6.449 -0.021 0.444 1.00 0.00 C HETATM 42 O6 UNL 1 -7.691 -0.511 0.873 1.00 0.00 O HETATM 43 P1 UNL 1 -8.153 0.139 2.337 1.00 0.00 P HETATM 44 O7 UNL 1 -7.143 -0.262 3.435 1.00 0.00 O HETATM 45 O8 UNL 1 -8.148 1.834 2.330 1.00 0.00 O HETATM 46 O9 UNL 1 -9.621 -0.506 2.816 1.00 0.00 O HETATM 47 P2 UNL 1 -10.404 -1.217 1.522 1.00 0.00 P HETATM 48 O10 UNL 1 -9.455 -1.503 0.406 1.00 0.00 O HETATM 49 O11 UNL 1 -11.083 -2.678 2.126 1.00 0.00 O HETATM 50 O12 UNL 1 -11.701 -0.282 0.962 1.00 0.00 O HETATM 51 C34 UNL 1 -11.986 -0.658 -0.351 1.00 0.00 C HETATM 52 C35 UNL 1 -13.146 0.134 -0.913 1.00 0.00 C HETATM 53 O13 UNL 1 -12.873 1.490 -0.912 1.00 0.00 O HETATM 54 C36 UNL 1 -14.036 2.146 -0.545 1.00 0.00 C HETATM 55 N3 UNL 1 -14.917 2.195 -1.679 1.00 0.00 N HETATM 56 C37 UNL 1 -14.690 1.977 -2.984 1.00 0.00 C HETATM 57 N4 UNL 1 -15.821 2.139 -3.693 1.00 0.00 N HETATM 58 C38 UNL 1 -16.828 2.474 -2.842 1.00 0.00 C HETATM 59 C39 UNL 1 -18.166 2.752 -3.015 1.00 0.00 C HETATM 60 N5 UNL 1 -18.727 2.713 -4.315 1.00 0.00 N HETATM 61 N6 UNL 1 -18.892 3.055 -1.929 1.00 0.00 N HETATM 62 C40 UNL 1 -18.303 3.081 -0.696 1.00 0.00 C HETATM 63 N7 UNL 1 -17.000 2.811 -0.519 1.00 0.00 N HETATM 64 C41 UNL 1 -16.241 2.503 -1.590 1.00 0.00 C HETATM 65 C42 UNL 1 -14.558 1.259 0.559 1.00 0.00 C HETATM 66 O14 UNL 1 -13.727 1.391 1.644 1.00 0.00 O HETATM 67 C43 UNL 1 -14.412 -0.100 -0.117 1.00 0.00 C HETATM 68 O15 UNL 1 -14.337 -1.141 0.776 1.00 0.00 O HETATM 69 P3 UNL 1 -15.653 -2.192 0.538 1.00 0.00 P HETATM 70 O16 UNL 1 -15.188 -3.601 0.257 1.00 0.00 O HETATM 71 O17 UNL 1 -16.644 -2.201 1.923 1.00 0.00 O HETATM 72 O18 UNL 1 -16.588 -1.648 -0.771 1.00 0.00 O HETATM 73 H1 UNL 1 24.022 -0.689 0.994 1.00 0.00 H HETATM 74 H2 UNL 1 24.701 0.797 0.200 1.00 0.00 H HETATM 75 H3 UNL 1 23.235 0.899 1.233 1.00 0.00 H HETATM 76 H4 UNL 1 23.204 0.691 -1.555 1.00 0.00 H HETATM 77 H5 UNL 1 23.067 -1.027 -1.096 1.00 0.00 H HETATM 78 H6 UNL 1 21.163 -0.476 0.431 1.00 0.00 H HETATM 79 H7 UNL 1 20.737 2.028 -0.699 1.00 0.00 H HETATM 80 H8 UNL 1 21.139 -0.090 -2.590 1.00 0.00 H HETATM 81 H9 UNL 1 18.813 -0.566 -2.501 1.00 0.00 H HETATM 82 H10 UNL 1 19.215 -0.094 0.630 1.00 0.00 H HETATM 83 H11 UNL 1 16.977 -0.562 0.873 1.00 0.00 H HETATM 84 H12 UNL 1 16.935 -1.019 -2.232 1.00 0.00 H HETATM 85 H13 UNL 1 15.997 -1.947 -1.044 1.00 0.00 H HETATM 86 H14 UNL 1 14.583 -0.132 -2.104 1.00 0.00 H HETATM 87 H15 UNL 1 15.906 1.320 0.249 1.00 0.00 H HETATM 88 H16 UNL 1 14.418 3.008 -0.895 1.00 0.00 H HETATM 89 H17 UNL 1 13.413 1.665 -1.563 1.00 0.00 H HETATM 90 H18 UNL 1 13.769 2.386 1.433 1.00 0.00 H HETATM 91 H19 UNL 1 11.552 1.700 1.711 1.00 0.00 H HETATM 92 H20 UNL 1 10.199 1.764 -0.510 1.00 0.00 H HETATM 93 H21 UNL 1 11.589 1.058 -1.348 1.00 0.00 H HETATM 94 H22 UNL 1 11.532 -1.021 0.070 1.00 0.00 H HETATM 95 H23 UNL 1 9.325 -1.801 0.550 1.00 0.00 H HETATM 96 H24 UNL 1 8.435 1.132 0.023 1.00 0.00 H HETATM 97 H25 UNL 1 7.581 -0.335 -0.490 1.00 0.00 H HETATM 98 H26 UNL 1 8.321 0.440 2.444 1.00 0.00 H HETATM 99 H27 UNL 1 6.215 -0.420 3.024 1.00 0.00 H HETATM 100 H28 UNL 1 5.837 -1.076 -0.025 1.00 0.00 H HETATM 101 H29 UNL 1 5.269 -2.089 1.320 1.00 0.00 H HETATM 102 H30 UNL 1 3.576 -0.643 0.334 1.00 0.00 H HETATM 103 H31 UNL 1 4.414 0.821 0.903 1.00 0.00 H HETATM 104 H32 UNL 1 2.060 2.051 1.222 1.00 0.00 H HETATM 105 H33 UNL 1 0.649 2.166 2.331 1.00 0.00 H HETATM 106 H34 UNL 1 1.303 -0.174 0.500 1.00 0.00 H HETATM 107 H35 UNL 1 -0.090 0.977 0.322 1.00 0.00 H HETATM 108 H36 UNL 1 -0.264 -0.246 2.920 1.00 0.00 H HETATM 109 H37 UNL 1 -1.343 -2.745 2.887 1.00 0.00 H HETATM 110 H38 UNL 1 -2.556 -1.455 2.779 1.00 0.00 H HETATM 111 H39 UNL 1 -2.418 -3.692 0.670 1.00 0.00 H HETATM 112 H40 UNL 1 -3.461 -3.669 2.155 1.00 0.00 H HETATM 113 H41 UNL 1 -3.749 -1.176 0.798 1.00 0.00 H HETATM 114 H42 UNL 1 -6.930 -2.408 -0.142 1.00 0.00 H HETATM 115 H43 UNL 1 -5.589 -2.935 -2.587 1.00 0.00 H HETATM 116 H44 UNL 1 -7.823 0.503 -1.519 1.00 0.00 H HETATM 117 H45 UNL 1 -7.932 -1.273 -1.910 1.00 0.00 H HETATM 118 H46 UNL 1 -6.844 -0.182 -2.841 1.00 0.00 H HETATM 119 H47 UNL 1 -4.025 -0.766 -1.693 1.00 0.00 H HETATM 120 H48 UNL 1 -4.395 0.721 -0.798 1.00 0.00 H HETATM 121 H49 UNL 1 -5.044 0.475 -2.442 1.00 0.00 H HETATM 122 H50 UNL 1 -5.734 -0.332 1.202 1.00 0.00 H HETATM 123 H51 UNL 1 -6.500 1.070 0.336 1.00 0.00 H HETATM 124 H52 UNL 1 -7.667 2.224 3.101 1.00 0.00 H HETATM 125 H53 UNL 1 -10.365 -3.227 2.521 1.00 0.00 H HETATM 126 H54 UNL 1 -11.092 -0.460 -0.974 1.00 0.00 H HETATM 127 H55 UNL 1 -12.178 -1.739 -0.369 1.00 0.00 H HETATM 128 H56 UNL 1 -13.304 -0.249 -1.944 1.00 0.00 H HETATM 129 H57 UNL 1 -13.760 3.156 -0.172 1.00 0.00 H HETATM 130 H58 UNL 1 -13.726 1.705 -3.407 1.00 0.00 H HETATM 131 H59 UNL 1 -18.647 3.510 -4.968 1.00 0.00 H HETATM 132 H60 UNL 1 -19.236 1.856 -4.624 1.00 0.00 H HETATM 133 H61 UNL 1 -18.933 3.334 0.165 1.00 0.00 H HETATM 134 H62 UNL 1 -15.579 1.481 0.855 1.00 0.00 H HETATM 135 H63 UNL 1 -13.032 2.062 1.547 1.00 0.00 H HETATM 136 H64 UNL 1 -15.306 -0.196 -0.783 1.00 0.00 H HETATM 137 H65 UNL 1 -17.284 -2.934 1.822 1.00 0.00 H HETATM 138 H66 UNL 1 -17.328 -1.048 -0.469 1.00 0.00 H CONECT 1 2 73 74 75 CONECT 2 3 76 77 CONECT 3 4 5 78 CONECT 4 79 CONECT 5 6 6 80 CONECT 6 7 81 CONECT 7 8 8 82 CONECT 8 9 83 CONECT 9 10 84 85 CONECT 10 11 11 86 CONECT 11 12 87 CONECT 12 13 88 89 CONECT 13 14 14 90 CONECT 14 15 91 CONECT 15 16 92 93 CONECT 16 17 17 94 CONECT 17 18 95 CONECT 18 19 96 97 CONECT 19 20 20 98 CONECT 20 21 99 CONECT 21 22 100 101 CONECT 22 23 102 103 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 104 105 CONECT 27 28 106 107 CONECT 28 29 108 CONECT 29 30 30 31 CONECT 31 32 109 110 CONECT 32 33 111 112 CONECT 33 34 113 CONECT 34 35 35 36 CONECT 36 37 38 114 CONECT 37 115 CONECT 38 39 40 41 CONECT 39 116 117 118 CONECT 40 119 120 121 CONECT 41 42 122 123 CONECT 42 43 CONECT 43 44 44 45 46 CONECT 45 124 CONECT 46 47 CONECT 47 48 48 49 50 CONECT 49 125 CONECT 50 51 CONECT 51 52 126 127 CONECT 52 53 67 128 CONECT 53 54 CONECT 54 55 65 129 CONECT 55 56 64 CONECT 56 57 57 130 CONECT 57 58 CONECT 58 59 59 64 CONECT 59 60 61 CONECT 60 131 132 CONECT 61 62 62 CONECT 62 63 133 CONECT 63 64 64 CONECT 65 66 67 134 CONECT 66 135 CONECT 67 68 136 CONECT 68 69 CONECT 69 70 70 71 72 CONECT 71 137 CONECT 72 138 END