REMARK Name = BDB061491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.775 1.169 0.432 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.248 1.001 -1.029 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.952 1.835 -1.589 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.806 -0.086 -1.737 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.123 -0.103 -2.706 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.359 -1.384 -1.215 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.763 -2.215 -2.369 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.096 -1.982 -3.535 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.970 -3.292 -2.122 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.749 -3.766 -3.003 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.934 -3.564 -1.090 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.226 -4.863 -1.560 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.449 -5.341 -2.676 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.405 -5.544 -0.709 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.289 -6.469 -1.135 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.055 -5.080 -0.304 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.935 -6.121 -0.894 0.00 0.00 +0.237 C ATOM 18 O LIG 1 0.481 -7.206 -1.282 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.289 -5.908 -0.870 0.00 0.00 -0.288 N ATOM 20 C LIG 1 3.074 -4.694 -0.536 0.00 0.00 +0.162 C ATOM 21 C LIG 1 4.384 -5.335 -0.083 0.00 0.00 +0.033 C ATOM 22 C LIG 1 4.571 -6.474 -1.077 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.113 -3.759 -1.781 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.187 -3.789 -2.602 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.053 -2.798 -1.980 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.891 -2.285 -2.847 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.286 -2.416 -1.283 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.557 -0.930 -1.613 0.00 0.00 +0.234 C ATOM 29 O LIG 1 5.361 -0.469 -2.739 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.157 -0.147 -0.663 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.416 0.731 -1.101 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.569 0.050 0.665 0.00 0.00 +0.169 C ATOM 33 C LIG 1 4.964 1.474 0.742 0.00 0.00 +0.234 C ATOM 34 O LIG 1 3.814 1.639 1.161 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.663 2.579 0.342 0.00 0.00 -0.302 N ATOM 36 H LIG 1 5.080 3.401 0.445 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.096 2.811 0.516 0.00 0.00 +0.159 C ATOM 38 C LIG 1 7.336 3.424 1.916 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.616 2.689 2.873 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 7.154 4.742 2.172 0.00 0.00 -0.305 N ATOM 41 H LIG 1 7.364 4.989 3.138 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 6.580 5.796 1.353 0.00 0.00 +0.200 C ATOM 43 C LIG 1 6.292 7.013 2.238 0.00 0.00 +0.231 C ATOM 44 O LIG 1 7.216 7.680 2.713 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 5.012 7.301 2.611 0.00 0.00 -0.305 N ATOM 46 H LIG 1 4.937 8.163 3.140 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.782 6.659 2.173 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.374 7.151 0.776 0.00 0.00 +0.231 C ATOM 49 O LIG 1 4.203 7.373 -0.108 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.016 7.283 0.588 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.451 7.421 1.421 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 1.518 7.959 -0.614 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.077 7.564 -0.957 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -0.110 5.767 -1.260 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.902 5.601 -0.961 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.266 5.675 0.519 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -1.635 6.354 1.333 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.381 5.051 0.996 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -3.449 5.162 2.001 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.343 4.118 0.384 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.684 2.732 0.214 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.483 2.616 -0.046 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 3.163 -7.021 -1.216 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.353 1.559 0.375 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -3.718 0.801 0.161 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 1.539 9.473 -0.334 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.637 9.958 0.792 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 1.366 10.290 -1.421 0.00 0.00 -0.328 N ATOM 69 H LIG 1 1.464 11.280 -1.236 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 1.685 9.978 -2.330 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 27 71 ATOM 71 C LIG 1 6.483 -3.230 -1.819 0.00 0.00 +0.032 C BRANCH 71 72 ATOM 72 C LIG 1 7.708 -3.155 -0.904 0.00 0.00 +0.003 C BRANCH 72 73 ATOM 73 C LIG 1 8.847 -4.097 -1.316 0.00 0.00 +0.015 C BRANCH 73 74 ATOM 74 C LIG 1 8.571 -5.594 -1.153 0.00 0.00 +0.077 C BRANCH 74 75 ATOM 75 N LIG 1 8.265 -5.949 0.229 0.00 0.00 -0.330 NA ATOM 76 H LIG 1 8.250 -6.967 0.324 0.00 0.00 +0.118 HD ATOM 77 H LIG 1 7.330 -5.625 0.477 0.00 0.00 +0.118 HD ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 27 71 BRANCH 37 78 ATOM 78 C LIG 1 7.726 3.543 -0.674 0.00 0.00 +0.033 C BRANCH 78 79 ATOM 79 C LIG 1 9.228 3.762 -0.475 0.00 0.00 +0.023 C BRANCH 79 80 ATOM 80 C LIG 1 9.894 4.364 -1.712 0.00 0.00 +0.115 C BRANCH 80 81 ATOM 81 N LIG 1 11.317 4.506 -1.464 0.00 0.00 -0.356 N ATOM 82 H LIG 1 11.883 3.775 -1.880 0.00 0.00 +0.162 HD BRANCH 81 83 ATOM 83 C LIG 1 11.965 5.649 -1.165 0.00 0.00 +0.188 C ATOM 84 N LIG 1 13.237 5.808 -1.279 0.00 0.00 -0.269 NA ATOM 85 H LIG 1 13.656 4.942 -1.621 0.00 0.00 +0.190 HD BRANCH 83 86 ATOM 86 N LIG 1 11.235 6.681 -0.708 0.00 0.00 -0.370 N ATOM 87 H LIG 1 10.604 6.424 0.041 0.00 0.00 +0.159 HD ATOM 88 H LIG 1 11.871 7.407 -0.391 0.00 0.00 +0.159 HD ENDBRANCH 83 86 ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 37 78 BRANCH 60 89 ATOM 89 C LIG 1 -5.064 4.640 -0.871 0.00 0.00 +0.067 C BRANCH 89 90 ATOM 90 C LIG 1 -6.256 5.528 -0.558 0.00 0.00 -0.045 A ATOM 91 C LIG 1 -6.115 6.708 0.181 0.00 0.00 +0.004 A ATOM 92 C LIG 1 -7.231 7.496 0.485 0.00 0.00 +0.012 A ATOM 93 C LIG 1 -8.511 7.127 0.045 0.00 0.00 +0.055 A ATOM 94 C LIG 1 -8.645 5.962 -0.723 0.00 0.00 +0.012 A ATOM 95 C LIG 1 -7.531 5.177 -1.023 0.00 0.00 +0.004 A BRANCH 93 96 ATOM 96 C LIG 1 -9.704 7.989 0.371 0.00 0.00 +0.417 C ATOM 97 F LIG 1 -9.754 9.116 -0.388 0.00 0.00 -0.166 F ATOM 98 F LIG 1 -9.707 8.411 1.668 0.00 0.00 -0.166 F ATOM 99 F LIG 1 -10.897 7.358 0.186 0.00 0.00 -0.166 F ENDBRANCH 93 96 ENDBRANCH 89 90 ENDBRANCH 60 89 BRANCH 32 100 ATOM 100 C LIG 1 6.420 -0.313 1.885 0.00 0.00 +0.152 C BRANCH 100 101 ATOM 101 C LIG 1 7.881 -0.609 1.661 0.00 0.00 +0.307 C ATOM 102 O LIG 1 8.621 -0.163 0.801 0.00 0.00 -0.251 OA BRANCH 101 103 ATOM 103 O LIG 1 8.355 -1.468 2.587 0.00 0.00 -0.481 OA ATOM 104 H LIG 1 9.309 -1.554 2.383 0.00 0.00 +0.295 HD ENDBRANCH 101 103 ENDBRANCH 100 101 ENDBRANCH 32 100 BRANCH 16 105 ATOM 105 C LIG 1 0.056 -5.027 1.232 0.00 0.00 +0.033 C BRANCH 105 106 ATOM 106 C LIG 1 0.190 -6.362 1.982 0.00 0.00 +0.023 C BRANCH 106 107 ATOM 107 C LIG 1 -0.981 -7.331 1.812 0.00 0.00 +0.115 C BRANCH 107 108 ATOM 108 N LIG 1 -0.734 -8.523 2.611 0.00 0.00 -0.356 N ATOM 109 H LIG 1 -0.458 -8.322 3.560 0.00 0.00 +0.162 HD BRANCH 108 110 ATOM 110 C LIG 1 -1.404 -9.689 2.461 0.00 0.00 +0.188 C ATOM 111 N LIG 1 -1.538 -10.564 3.395 0.00 0.00 -0.269 NA ATOM 112 H LIG 1 -1.078 -10.234 4.243 0.00 0.00 +0.190 HD BRANCH 110 113 ATOM 113 N LIG 1 -1.933 -9.941 1.252 0.00 0.00 -0.370 N ATOM 114 H LIG 1 -1.305 -9.735 0.485 0.00 0.00 +0.159 HD ATOM 115 H LIG 1 -2.248 -10.906 1.213 0.00 0.00 +0.159 HD ENDBRANCH 110 113 ENDBRANCH 108 110 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 16 105 BRANCH 11 116 ATOM 116 C LIG 1 -3.435 -3.662 0.361 0.00 0.00 +0.067 C BRANCH 116 117 ATOM 117 C LIG 1 -4.301 -4.815 0.819 0.00 0.00 -0.045 A ATOM 118 C LIG 1 -4.955 -5.700 -0.047 0.00 0.00 +0.004 A ATOM 119 C LIG 1 -5.755 -6.728 0.459 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -5.922 -6.883 1.832 0.00 0.00 +0.000 A ATOM 121 C LIG 1 -5.294 -6.002 2.707 0.00 0.00 +0.000 A ATOM 122 C LIG 1 -4.494 -4.974 2.204 0.00 0.00 +0.004 A ENDBRANCH 116 117 ENDBRANCH 11 116 BRANCH 6 123 ATOM 123 C LIG 1 -6.532 -2.151 -0.568 0.00 0.00 +0.033 C BRANCH 123 124 ATOM 124 C LIG 1 -7.706 -2.430 -1.518 0.00 0.00 +0.023 C BRANCH 124 125 ATOM 125 C LIG 1 -8.831 -3.184 -0.804 0.00 0.00 +0.115 C BRANCH 125 126 ATOM 126 N LIG 1 -9.887 -3.503 -1.746 0.00 0.00 -0.356 N ATOM 127 H LIG 1 -10.026 -2.777 -2.446 0.00 0.00 +0.162 HD BRANCH 126 128 ATOM 128 C LIG 1 -11.068 -4.045 -1.378 0.00 0.00 +0.188 C ATOM 129 N LIG 1 -11.387 -4.587 -0.266 0.00 0.00 -0.269 NA ATOM 130 H LIG 1 -10.570 -4.603 0.347 0.00 0.00 +0.190 HD BRANCH 128 131 ATOM 131 N LIG 1 -11.977 -3.943 -2.367 0.00 0.00 -0.370 N ATOM 132 H LIG 1 -11.621 -4.326 -3.234 0.00 0.00 +0.159 HD ATOM 133 H LIG 1 -12.814 -4.450 -2.095 0.00 0.00 +0.159 HD ENDBRANCH 128 131 ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 6 123 BRANCH 1 134 ATOM 134 C LIG 1 -6.662 2.068 1.304 0.00 0.00 +0.034 C BRANCH 134 136 ATOM 135 C LIG 1 -8.563 2.313 2.919 0.00 0.00 +0.007 C ATOM 136 C LIG 1 -7.912 1.380 1.892 0.00 0.00 -0.015 C ATOM 137 C LIG 1 -8.945 0.997 0.832 0.00 0.00 +0.007 C ENDBRANCH 134 136 ENDBRANCH 1 134 TORSDOF 34