COMPND HMDB0002274 HETATM 1 C1 UNL 1 -7.505 1.145 0.649 1.00 0.00 C HETATM 2 C2 UNL 1 -7.566 0.416 -0.627 1.00 0.00 C HETATM 3 C3 UNL 1 -6.433 0.213 -1.371 1.00 0.00 C HETATM 4 N1 UNL 1 -6.383 -0.783 -2.201 1.00 0.00 N1+ HETATM 5 C4 UNL 1 -5.464 -0.666 -3.074 1.00 0.00 C HETATM 6 C5 UNL 1 -5.435 -1.371 -4.233 1.00 0.00 C HETATM 7 C6 UNL 1 -6.114 -2.473 -4.619 1.00 0.00 C HETATM 8 N2 UNL 1 -6.970 -3.133 -3.896 1.00 0.00 N1+ HETATM 9 C7 UNL 1 -7.568 -4.048 -4.586 1.00 0.00 C HETATM 10 C8 UNL 1 -8.418 -5.030 -4.058 1.00 0.00 C HETATM 11 C9 UNL 1 -8.298 -6.346 -4.666 1.00 0.00 C HETATM 12 C10 UNL 1 -9.300 -4.825 -3.036 1.00 0.00 C HETATM 13 N3 UNL 1 -9.072 -3.824 -2.215 1.00 0.00 N HETATM 14 C11 UNL 1 -10.154 -3.322 -1.457 1.00 0.00 C HETATM 15 C12 UNL 1 -11.256 -4.346 -1.879 1.00 0.00 C HETATM 16 C13 UNL 1 -12.347 -4.706 -0.808 1.00 0.00 C HETATM 17 C14 UNL 1 -11.954 -5.374 0.461 1.00 0.00 C HETATM 18 N4 UNL 1 -12.670 -6.406 0.940 1.00 0.00 N HETATM 19 O1 UNL 1 -10.965 -5.024 1.142 1.00 0.00 O HETATM 20 C15 UNL 1 -10.511 -5.566 -2.597 1.00 0.00 C HETATM 21 C16 UNL 1 -10.085 -6.678 -1.570 1.00 0.00 C HETATM 22 C17 UNL 1 -11.473 -6.112 -3.761 1.00 0.00 C HETATM 23 C18 UNL 1 -11.660 -7.640 -4.083 1.00 0.00 C HETATM 24 C19 UNL 1 -10.902 -8.152 -5.246 1.00 0.00 C HETATM 25 O2 UNL 1 -11.182 -7.719 -6.390 1.00 0.00 O HETATM 26 N5 UNL 1 -9.888 -9.038 -5.040 1.00 0.00 N HETATM 27 C20 UNL 1 -8.905 -9.459 -5.995 1.00 0.00 C HETATM 28 C21 UNL 1 -8.731 -11.004 -6.030 1.00 0.00 C HETATM 29 C22 UNL 1 -7.375 -11.431 -6.660 1.00 0.00 C HETATM 30 O3 UNL 1 -9.048 -11.654 -4.773 1.00 0.00 O HETATM 31 P1 UNL 1 -8.031 -11.615 -3.536 1.00 0.00 P HETATM 32 O4 UNL 1 -8.774 -11.946 -2.315 1.00 0.00 O HETATM 33 O5 UNL 1 -6.908 -12.707 -3.783 1.00 0.00 O1- HETATM 34 O6 UNL 1 -7.327 -10.181 -3.427 1.00 0.00 O HETATM 35 C23 UNL 1 -6.411 -9.984 -2.315 1.00 0.00 C HETATM 36 C24 UNL 1 -7.162 -9.609 -1.008 1.00 0.00 C HETATM 37 C25 UNL 1 -6.959 -10.628 0.142 1.00 0.00 C HETATM 38 O7 UNL 1 -7.782 -10.286 1.250 1.00 0.00 O HETATM 39 O8 UNL 1 -6.747 -8.302 -0.601 1.00 0.00 O HETATM 40 C26 UNL 1 -5.488 -7.997 -1.209 1.00 0.00 C HETATM 41 C27 UNL 1 -5.439 -8.797 -2.533 1.00 0.00 C HETATM 42 O9 UNL 1 -5.780 -8.012 -3.667 1.00 0.00 O HETATM 43 N6 UNL 1 -5.331 -6.569 -1.348 1.00 0.00 N HETATM 44 C28 UNL 1 -6.325 -5.663 -1.469 1.00 0.00 C HETATM 45 N7 UNL 1 -5.905 -4.386 -1.566 1.00 0.00 N1+ HETATM 46 C29 UNL 1 -4.572 -4.515 -1.462 1.00 0.00 C HETATM 47 C30 UNL 1 -3.606 -3.510 -1.426 1.00 0.00 C HETATM 48 C31 UNL 1 -2.196 -3.824 -1.320 1.00 0.00 C HETATM 49 C32 UNL 1 -1.078 -2.773 -1.273 1.00 0.00 C HETATM 50 C33 UNL 1 -1.839 -5.213 -1.253 1.00 0.00 C HETATM 51 C34 UNL 1 -0.419 -5.660 -1.179 1.00 0.00 C HETATM 52 C35 UNL 1 -2.849 -6.213 -1.250 1.00 0.00 C HETATM 53 C36 UNL 1 -4.200 -5.846 -1.352 1.00 0.00 C HETATM 54 CO1 UNL 1 -7.311 -2.686 -1.822 1.00 0.00 CO3- HETATM 55 C37 UNL 1 -7.092 -2.790 0.484 1.00 0.00 C HETATM 56 N8 UNL 1 -8.917 -1.298 -1.474 1.00 0.00 N1+ HETATM 57 C38 UNL 1 -8.807 -0.113 -0.997 1.00 0.00 C HETATM 58 C39 UNL 1 -10.126 0.515 -0.871 1.00 0.00 C HETATM 59 C40 UNL 1 -10.410 1.737 -1.820 1.00 0.00 C HETATM 60 C41 UNL 1 -9.603 3.028 -1.489 1.00 0.00 C HETATM 61 C42 UNL 1 -10.188 4.243 -2.094 1.00 0.00 C HETATM 62 N9 UNL 1 -11.325 4.773 -1.602 1.00 0.00 N HETATM 63 O10 UNL 1 -9.633 4.812 -3.060 1.00 0.00 O HETATM 64 C43 UNL 1 -11.086 -0.762 -0.884 1.00 0.00 C HETATM 65 C44 UNL 1 -12.490 -0.493 -1.522 1.00 0.00 C HETATM 66 C45 UNL 1 -11.283 -1.156 0.660 1.00 0.00 C HETATM 67 C46 UNL 1 -12.410 -1.952 1.206 1.00 0.00 C HETATM 68 N10 UNL 1 -13.711 -1.681 0.987 1.00 0.00 N HETATM 69 O11 UNL 1 -12.184 -2.837 2.061 1.00 0.00 O HETATM 70 C47 UNL 1 -10.208 -1.759 -1.779 1.00 0.00 C HETATM 71 C48 UNL 1 -10.363 -1.548 -3.342 1.00 0.00 C HETATM 72 C49 UNL 1 -7.223 -3.940 -6.016 1.00 0.00 C HETATM 73 C50 UNL 1 -8.384 -3.353 -6.902 1.00 0.00 C HETATM 74 C51 UNL 1 -9.535 -4.331 -7.274 1.00 0.00 C HETATM 75 C52 UNL 1 -10.326 -3.897 -8.450 1.00 0.00 C HETATM 76 N11 UNL 1 -10.993 -2.732 -8.463 1.00 0.00 N HETATM 77 O12 UNL 1 -10.373 -4.603 -9.483 1.00 0.00 O HETATM 78 C53 UNL 1 -5.903 -3.103 -5.925 1.00 0.00 C HETATM 79 C54 UNL 1 -5.662 -2.121 -7.130 1.00 0.00 C HETATM 80 C55 UNL 1 -4.643 -4.034 -5.819 1.00 0.00 C HETATM 81 C56 UNL 1 -4.413 0.219 -2.598 1.00 0.00 C HETATM 82 C57 UNL 1 -3.562 1.046 -3.640 1.00 0.00 C HETATM 83 C58 UNL 1 -2.445 0.268 -4.417 1.00 0.00 C HETATM 84 C59 UNL 1 -1.352 1.138 -4.899 1.00 0.00 C HETATM 85 N12 UNL 1 -1.582 2.070 -5.840 1.00 0.00 N HETATM 86 O13 UNL 1 -0.189 1.014 -4.453 1.00 0.00 O HETATM 87 C60 UNL 1 -5.156 0.989 -1.431 1.00 0.00 C HETATM 88 C61 UNL 1 -5.479 2.471 -1.844 1.00 0.00 C HETATM 89 C62 UNL 1 -4.313 0.962 -0.095 1.00 0.00 C HETATM 90 C63 UNL 1 -2.920 1.475 -0.155 1.00 0.00 C HETATM 91 N13 UNL 1 -2.556 2.604 0.481 1.00 0.00 N HETATM 92 O14 UNL 1 -2.015 0.850 -0.753 1.00 0.00 O HETATM 93 H1 UNL 1 -6.735 0.710 1.282 1.00 0.00 H HETATM 94 H2 UNL 1 -8.402 1.061 1.257 1.00 0.00 H HETATM 95 H3 UNL 1 -7.317 2.206 0.515 1.00 0.00 H HETATM 96 H4 UNL 1 -4.827 -1.004 -4.904 1.00 0.00 H HETATM 97 H5 UNL 1 -7.280 -6.554 -4.992 1.00 0.00 H HETATM 98 H6 UNL 1 -8.530 -7.141 -3.971 1.00 0.00 H HETATM 99 H7 UNL 1 -8.937 -6.415 -5.534 1.00 0.00 H HETATM 100 H8 UNL 1 -9.891 -3.467 -0.413 1.00 0.00 H HETATM 101 H9 UNL 1 -11.833 -3.814 -2.642 1.00 0.00 H HETATM 102 H10 UNL 1 -13.096 -5.336 -1.293 1.00 0.00 H HETATM 103 H11 UNL 1 -12.874 -3.794 -0.551 1.00 0.00 H HETATM 104 H12 UNL 1 -13.448 -6.721 0.454 1.00 0.00 H HETATM 105 H13 UNL 1 -12.409 -6.837 1.770 1.00 0.00 H HETATM 106 H14 UNL 1 -9.430 -7.417 -2.015 1.00 0.00 H HETATM 107 H15 UNL 1 -10.953 -7.216 -1.193 1.00 0.00 H HETATM 108 H16 UNL 1 -9.557 -6.264 -0.711 1.00 0.00 H HETATM 109 H17 UNL 1 -12.490 -5.787 -3.540 1.00 0.00 H HETATM 110 H18 UNL 1 -11.246 -5.593 -4.689 1.00 0.00 H HETATM 111 H19 UNL 1 -11.441 -8.252 -3.213 1.00 0.00 H HETATM 112 H20 UNL 1 -12.714 -7.827 -4.309 1.00 0.00 H HETATM 113 H21 UNL 1 -9.779 -9.365 -4.131 1.00 0.00 H HETATM 114 H22 UNL 1 -9.128 -9.097 -7.005 1.00 0.00 H HETATM 115 H23 UNL 1 -7.967 -8.998 -5.681 1.00 0.00 H HETATM 116 H24 UNL 1 -9.507 -11.360 -6.713 1.00 0.00 H HETATM 117 H25 UNL 1 -7.322 -12.520 -6.733 1.00 0.00 H HETATM 118 H26 UNL 1 -6.539 -11.081 -6.051 1.00 0.00 H HETATM 119 H27 UNL 1 -7.271 -11.006 -7.660 1.00 0.00 H HETATM 120 H28 UNL 1 -5.785 -10.872 -2.164 1.00 0.00 H HETATM 121 H29 UNL 1 -8.233 -9.531 -1.206 1.00 0.00 H HETATM 122 H30 UNL 1 -7.231 -11.632 -0.189 1.00 0.00 H HETATM 123 H31 UNL 1 -5.916 -10.639 0.463 1.00 0.00 H HETATM 124 H32 UNL 1 -7.653 -11.016 1.891 1.00 0.00 H HETATM 125 H33 UNL 1 -4.716 -8.376 -0.532 1.00 0.00 H HETATM 126 H34 UNL 1 -4.423 -9.162 -2.709 1.00 0.00 H HETATM 127 H35 UNL 1 -5.080 -7.326 -3.725 1.00 0.00 H HETATM 128 H36 UNL 1 -7.309 -5.915 -1.472 1.00 0.00 H HETATM 129 H37 UNL 1 -3.908 -2.544 -1.462 1.00 0.00 H HETATM 130 H38 UNL 1 -0.434 -2.865 -2.148 1.00 0.00 H HETATM 131 H39 UNL 1 -1.510 -1.773 -1.275 1.00 0.00 H HETATM 132 H40 UNL 1 -0.486 -2.880 -0.363 1.00 0.00 H HETATM 133 H41 UNL 1 0.138 -5.269 -2.031 1.00 0.00 H HETATM 134 H42 UNL 1 -0.317 -6.747 -1.195 1.00 0.00 H HETATM 135 H43 UNL 1 0.037 -5.299 -0.256 1.00 0.00 H HETATM 136 H44 UNL 1 -2.610 -7.204 -1.173 1.00 0.00 H HETATM 137 H45 UNL 1 -7.310 -3.803 0.824 1.00 0.00 H HETATM 138 H46 UNL 1 -6.071 -2.531 0.764 1.00 0.00 H HETATM 139 H47 UNL 1 -7.783 -2.103 0.970 1.00 0.00 H HETATM 140 H48 UNL 1 -10.199 1.001 0.096 1.00 0.00 H HETATM 141 H49 UNL 1 -10.219 1.496 -2.861 1.00 0.00 H HETATM 142 H50 UNL 1 -11.470 1.987 -1.731 1.00 0.00 H HETATM 143 H51 UNL 1 -9.561 3.192 -0.410 1.00 0.00 H HETATM 144 H52 UNL 1 -8.580 2.900 -1.847 1.00 0.00 H HETATM 145 H53 UNL 1 -11.699 5.577 -1.994 1.00 0.00 H HETATM 146 H54 UNL 1 -11.770 4.356 -0.849 1.00 0.00 H HETATM 147 H55 UNL 1 -13.057 0.216 -0.918 1.00 0.00 H HETATM 148 H56 UNL 1 -13.051 -1.424 -1.605 1.00 0.00 H HETATM 149 H57 UNL 1 -12.424 -0.069 -2.523 1.00 0.00 H HETATM 150 H58 UNL 1 -10.345 -1.573 1.034 1.00 0.00 H HETATM 151 H59 UNL 1 -11.448 -0.245 1.239 1.00 0.00 H HETATM 152 H60 UNL 1 -13.978 -0.971 0.386 1.00 0.00 H HETATM 153 H61 UNL 1 -14.391 -2.199 1.446 1.00 0.00 H HETATM 154 H62 UNL 1 -10.274 -0.512 -3.635 1.00 0.00 H HETATM 155 H63 UNL 1 -9.593 -2.067 -3.911 1.00 0.00 H HETATM 156 H64 UNL 1 -11.328 -1.899 -3.704 1.00 0.00 H HETATM 157 H65 UNL 1 -6.959 -4.904 -6.456 1.00 0.00 H HETATM 158 H66 UNL 1 -7.965 -3.045 -7.857 1.00 0.00 H HETATM 159 H67 UNL 1 -8.796 -2.465 -6.419 1.00 0.00 H HETATM 160 H68 UNL 1 -9.111 -5.309 -7.511 1.00 0.00 H HETATM 161 H69 UNL 1 -10.204 -4.441 -6.421 1.00 0.00 H HETATM 162 H70 UNL 1 -11.495 -2.473 -9.252 1.00 0.00 H HETATM 163 H71 UNL 1 -10.968 -2.147 -7.691 1.00 0.00 H HETATM 164 H72 UNL 1 -4.682 -1.643 -7.077 1.00 0.00 H HETATM 165 H73 UNL 1 -5.695 -2.663 -8.076 1.00 0.00 H HETATM 166 H74 UNL 1 -6.416 -1.331 -7.147 1.00 0.00 H HETATM 167 H75 UNL 1 -3.742 -3.452 -5.610 1.00 0.00 H HETATM 168 H76 UNL 1 -4.490 -4.569 -6.758 1.00 0.00 H HETATM 169 H77 UNL 1 -4.757 -4.776 -5.026 1.00 0.00 H HETATM 170 H78 UNL 1 -3.689 -0.453 -2.142 1.00 0.00 H HETATM 171 H79 UNL 1 -4.226 1.536 -4.356 1.00 0.00 H HETATM 172 H80 UNL 1 -3.047 1.833 -3.087 1.00 0.00 H HETATM 173 H81 UNL 1 -2.018 -0.508 -3.779 1.00 0.00 H HETATM 174 H82 UNL 1 -2.850 -0.224 -5.301 1.00 0.00 H HETATM 175 H83 UNL 1 -0.859 2.634 -6.152 1.00 0.00 H HETATM 176 H84 UNL 1 -2.471 2.178 -6.213 1.00 0.00 H HETATM 177 H85 UNL 1 -6.063 2.987 -1.089 1.00 0.00 H HETATM 178 H86 UNL 1 -6.039 2.503 -2.782 1.00 0.00 H HETATM 179 H87 UNL 1 -4.571 3.061 -1.965 1.00 0.00 H HETATM 180 H88 UNL 1 -4.817 1.565 0.658 1.00 0.00 H HETATM 181 H89 UNL 1 -4.271 -0.061 0.288 1.00 0.00 H HETATM 182 H90 UNL 1 -3.212 3.116 0.981 1.00 0.00 H HETATM 183 H91 UNL 1 -1.633 2.902 0.446 1.00 0.00 H CONECT 1 2 93 94 95 CONECT 2 3 3 57 CONECT 3 4 87 CONECT 4 5 5 54 CONECT 5 6 81 CONECT 6 7 7 96 CONECT 7 8 78 CONECT 8 9 9 54 CONECT 9 10 72 CONECT 10 11 12 12 CONECT 11 97 98 99 CONECT 12 13 20 CONECT 13 14 54 CONECT 14 15 70 100 CONECT 15 16 20 101 CONECT 16 17 102 103 CONECT 17 18 19 19 CONECT 18 104 105 CONECT 20 21 22 CONECT 21 106 107 108 CONECT 22 23 109 110 CONECT 23 24 111 112 CONECT 24 25 25 26 CONECT 26 27 113 CONECT 27 28 114 115 CONECT 28 29 30 116 CONECT 29 117 118 119 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 34 35 CONECT 35 36 41 120 CONECT 36 37 39 121 CONECT 37 38 122 123 CONECT 38 124 CONECT 39 40 CONECT 40 41 43 125 CONECT 41 42 126 CONECT 42 127 CONECT 43 44 53 CONECT 44 45 45 128 CONECT 45 46 54 CONECT 46 47 47 53 CONECT 47 48 129 CONECT 48 49 50 50 CONECT 49 130 131 132 CONECT 50 51 52 CONECT 51 133 134 135 CONECT 52 53 53 136 CONECT 54 55 56 CONECT 55 137 138 139 CONECT 56 57 57 70 CONECT 57 58 CONECT 58 59 64 140 CONECT 59 60 141 142 CONECT 60 61 143 144 CONECT 61 62 63 63 CONECT 62 145 146 CONECT 64 65 66 70 CONECT 65 147 148 149 CONECT 66 67 150 151 CONECT 67 68 69 69 CONECT 68 152 153 CONECT 70 71 CONECT 71 154 155 156 CONECT 72 73 78 157 CONECT 73 74 158 159 CONECT 74 75 160 161 CONECT 75 76 77 77 CONECT 76 162 163 CONECT 78 79 80 CONECT 79 164 165 166 CONECT 80 167 168 169 CONECT 81 82 87 170 CONECT 82 83 171 172 CONECT 83 84 173 174 CONECT 84 85 86 86 CONECT 85 175 176 CONECT 87 88 89 CONECT 88 177 178 179 CONECT 89 90 180 181 CONECT 90 91 92 92 CONECT 91 182 183 END