REMARK Name = BDB063666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.044 1.610 0.407 0.00 0.00 +0.108 C ATOM 2 C LIG 1 -7.020 1.478 1.625 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -7.112 2.364 2.485 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -7.813 0.389 1.856 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -8.313 0.591 2.717 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -7.659 -1.052 1.562 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -7.920 -1.407 0.095 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -8.572 -0.648 -0.627 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -7.547 -2.590 -0.437 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -7.788 -2.654 -1.425 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -6.574 -3.606 -0.009 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -5.410 -3.590 -1.035 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -5.429 -2.863 -2.031 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -4.333 -4.424 -0.896 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -3.688 -4.267 -1.664 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -3.724 -4.836 0.373 0.00 0.00 +0.163 C ATOM 17 C LIG 1 -2.585 -3.836 0.657 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -2.752 -2.888 1.417 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -1.427 -4.024 -0.064 0.00 0.00 -0.303 N ATOM 20 H LIG 1 -1.375 -4.709 -0.810 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -0.287 -3.110 0.033 0.00 0.00 +0.156 C ATOM 22 C LIG 1 0.459 -3.306 1.348 0.00 0.00 +0.038 C ATOM 23 C LIG 1 0.665 -3.326 -1.165 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.442 -2.466 -1.568 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 0.762 -4.639 -1.625 0.00 0.00 -0.302 N ATOM 26 H LIG 1 0.901 -4.590 -2.637 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.959 -5.355 -1.139 0.00 0.00 +0.159 C ATOM 28 C LIG 1 3.106 -5.146 -2.158 0.00 0.00 +0.234 C ATOM 29 O LIG 1 2.902 -5.310 -3.362 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.358 -4.829 -1.713 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.024 -4.780 -2.483 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 4.638 -3.839 -0.665 0.00 0.00 +0.159 C ATOM 33 C LIG 1 5.880 -3.020 -1.060 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.707 -3.444 -1.869 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.110 -1.828 -0.418 0.00 0.00 -0.300 N ATOM 36 H LIG 1 7.103 -1.611 -0.515 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.351 -0.567 -0.720 0.00 0.00 +0.108 C ATOM 38 C LIG 1 5.096 -0.471 -2.232 0.00 0.00 +0.041 C ATOM 39 C LIG 1 4.074 -0.461 0.158 0.00 0.00 +0.035 C ATOM 40 C LIG 1 2.985 0.489 -0.361 0.00 0.00 +0.007 C ATOM 41 C LIG 1 1.758 0.473 0.553 0.00 0.00 +0.027 C ATOM 42 C LIG 1 0.710 1.437 0.078 0.00 0.00 -0.031 C ATOM 43 C LIG 1 -0.059 2.217 0.855 0.00 0.00 -0.031 C ATOM 44 C LIG 1 -0.061 2.263 2.359 0.00 0.00 +0.027 C ATOM 45 C LIG 1 -0.593 0.996 3.044 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -2.116 0.824 3.041 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -2.748 0.708 1.654 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -4.224 0.317 1.750 0.00 0.00 +0.003 C ATOM 49 C LIG 1 -4.970 0.485 0.412 0.00 0.00 +0.035 C ATOM 50 C LIG 1 -5.304 2.964 0.491 0.00 0.00 +0.041 C ENDROOT BRANCH 1 52 ATOM 51 C LIG 1 -7.585 2.505 -1.423 0.00 0.00 +0.234 C ATOM 52 N LIG 1 -6.853 1.485 -0.833 0.00 0.00 -0.300 N ATOM 53 H LIG 1 -7.316 0.587 -0.943 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -7.402 3.701 -1.218 0.00 0.00 -0.274 OA BRANCH 51 55 ATOM 55 C LIG 1 -8.637 2.002 -2.444 0.00 0.00 +0.163 C BRANCH 55 57 ATOM 56 C LIG 1 -10.659 3.050 -1.528 0.00 0.00 +0.236 C ATOM 57 N LIG 1 -9.732 2.961 -2.543 0.00 0.00 -0.302 N ATOM 58 H LIG 1 -9.593 3.776 -3.130 0.00 0.00 +0.150 HD ATOM 59 O LIG 1 -10.707 2.223 -0.610 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 -11.743 4.150 -1.663 0.00 0.00 +0.187 C BRANCH 60 62 ATOM 61 C LIG 1 -11.434 5.099 0.606 0.00 0.00 +0.234 C ATOM 62 N LIG 1 -12.257 4.511 -0.336 0.00 0.00 -0.300 N ATOM 63 H LIG 1 -12.915 3.846 0.052 0.00 0.00 +0.150 HD ATOM 64 O LIG 1 -10.306 5.515 0.356 0.00 0.00 -0.274 OA BRANCH 61 65 ATOM 65 C LIG 1 -12.036 5.216 2.020 0.00 0.00 +0.159 C BRANCH 65 68 ATOM 66 C LIG 1 -9.770 4.453 4.979 0.00 0.00 +0.109 C ATOM 67 C LIG 1 -11.053 4.554 4.201 0.00 0.00 +0.211 C ATOM 68 N LIG 1 -10.913 5.083 2.947 0.00 0.00 -0.304 N ATOM 69 H LIG 1 -9.986 5.279 2.571 0.00 0.00 +0.149 HD ATOM 70 O LIG 1 -12.127 4.177 4.660 0.00 0.00 -0.276 OA ENDBRANCH 65 68 BRANCH 65 71 ATOM 71 C LIG 1 -12.727 6.574 2.216 0.00 0.00 +0.034 C BRANCH 71 72 ATOM 72 C LIG 1 -14.022 6.784 1.408 0.00 0.00 -0.015 C ATOM 73 C LIG 1 -15.114 5.787 1.796 0.00 0.00 +0.007 C ATOM 74 C LIG 1 -14.532 8.213 1.617 0.00 0.00 +0.007 C ENDBRANCH 71 72 ENDBRANCH 65 71 ENDBRANCH 61 65 ENDBRANCH 60 62 BRANCH 60 75 ATOM 75 C LIG 1 -11.523 5.321 -2.652 0.00 0.00 +0.141 C ATOM 76 C LIG 1 -10.381 6.288 -2.382 0.00 0.00 +0.040 C BRANCH 75 77 ATOM 77 O LIG 1 -11.330 4.819 -3.989 0.00 0.00 -0.390 OA ATOM 78 H LIG 1 -12.110 4.282 -4.228 0.00 0.00 +0.210 HD ENDBRANCH 75 77 ENDBRANCH 60 75 ENDBRANCH 56 60 ENDBRANCH 55 57 BRANCH 55 79 ATOM 79 C LIG 1 -7.948 1.744 -3.789 0.00 0.00 +0.067 C BRANCH 79 80 ATOM 80 C LIG 1 -8.794 0.901 -4.715 0.00 0.00 -0.045 A ATOM 81 C LIG 1 -8.823 -0.494 -4.568 0.00 0.00 +0.004 A ATOM 82 C LIG 1 -9.615 -1.277 -5.409 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -10.384 -0.673 -6.403 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -10.364 0.713 -6.553 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -9.575 1.499 -5.712 0.00 0.00 +0.004 A ENDBRANCH 79 80 ENDBRANCH 55 79 ENDBRANCH 51 55 ENDBRANCH 1 52 BRANCH 37 86 ATOM 86 C LIG 1 6.340 0.573 -0.274 0.00 0.00 +0.237 C ATOM 87 N LIG 1 5.936 1.871 -0.510 0.00 0.00 -0.303 N ATOM 88 H LIG 1 5.363 2.017 -1.329 0.00 0.00 +0.150 HD ATOM 89 O LIG 1 7.402 0.309 0.293 0.00 0.00 -0.273 OA BRANCH 87 90 ATOM 90 C LIG 1 6.786 3.017 -0.165 0.00 0.00 +0.156 C ATOM 91 C LIG 1 7.152 3.055 1.315 0.00 0.00 +0.038 C BRANCH 90 92 ATOM 92 C LIG 1 7.978 3.095 -1.154 0.00 0.00 +0.234 C ATOM 93 N LIG 1 9.001 3.945 -0.788 0.00 0.00 -0.303 N ATOM 94 H LIG 1 9.107 4.119 0.205 0.00 0.00 +0.149 HD ATOM 95 O LIG 1 7.949 2.530 -2.248 0.00 0.00 -0.274 OA BRANCH 93 96 ATOM 96 C LIG 1 10.284 3.904 -1.490 0.00 0.00 +0.156 C ATOM 97 C LIG 1 10.803 5.317 -1.722 0.00 0.00 +0.038 C BRANCH 96 98 ATOM 98 C LIG 1 11.261 3.119 -0.590 0.00 0.00 +0.234 C ATOM 99 N LIG 1 12.426 2.715 -1.208 0.00 0.00 -0.303 N ATOM 100 H LIG 1 12.701 3.232 -2.035 0.00 0.00 +0.149 HD ATOM 101 O LIG 1 11.026 2.913 0.601 0.00 0.00 -0.274 OA BRANCH 99 102 ATOM 102 C LIG 1 13.526 2.200 -0.399 0.00 0.00 +0.156 C ATOM 103 C LIG 1 14.403 1.270 -1.227 0.00 0.00 +0.038 C BRANCH 102 104 ATOM 104 C LIG 1 14.357 3.395 0.111 0.00 0.00 +0.234 C ATOM 105 N LIG 1 15.193 3.103 1.171 0.00 0.00 -0.303 N ATOM 106 H LIG 1 15.431 2.127 1.302 0.00 0.00 +0.149 HD ATOM 107 O LIG 1 14.300 4.511 -0.409 0.00 0.00 -0.274 OA BRANCH 105 108 ATOM 108 C LIG 1 16.239 4.047 1.549 0.00 0.00 +0.156 C ATOM 109 C LIG 1 16.553 3.939 3.033 0.00 0.00 +0.038 C BRANCH 108 110 ATOM 110 C LIG 1 17.496 3.716 0.722 0.00 0.00 +0.234 C ATOM 111 N LIG 1 18.407 4.738 0.638 0.00 0.00 -0.303 N ATOM 112 H LIG 1 18.220 5.641 1.067 0.00 0.00 +0.149 HD ATOM 113 O LIG 1 17.682 2.608 0.219 0.00 0.00 -0.274 OA BRANCH 111 114 ATOM 114 C LIG 1 19.660 4.618 -0.096 0.00 0.00 +0.156 C ATOM 115 C LIG 1 19.434 4.712 -1.602 0.00 0.00 +0.038 C BRANCH 114 116 ATOM 116 C LIG 1 20.587 5.753 0.378 0.00 0.00 +0.234 C ATOM 117 N LIG 1 21.883 5.676 -0.088 0.00 0.00 -0.303 N ATOM 118 H LIG 1 22.216 4.742 -0.308 0.00 0.00 +0.149 HD ATOM 119 O LIG 1 20.188 6.669 1.099 0.00 0.00 -0.274 OA BRANCH 117 120 ATOM 120 C LIG 1 22.898 6.579 0.443 0.00 0.00 +0.156 C ATOM 121 C LIG 1 23.970 6.857 -0.602 0.00 0.00 +0.038 C BRANCH 120 122 ATOM 122 C LIG 1 23.534 5.918 1.678 0.00 0.00 +0.231 C ATOM 123 O LIG 1 23.532 4.704 1.872 0.00 0.00 -0.274 OA ATOM 124 N LIG 1 24.181 6.763 2.537 0.00 0.00 -0.328 N ATOM 125 H LIG 1 23.922 7.741 2.585 0.00 0.00 +0.145 HD ATOM 126 H LIG 1 24.515 6.341 3.396 0.00 0.00 +0.145 HD ENDBRANCH 120 122 ENDBRANCH 117 120 ENDBRANCH 114 116 ENDBRANCH 111 114 ENDBRANCH 108 110 ENDBRANCH 105 108 ENDBRANCH 102 104 ENDBRANCH 99 102 ENDBRANCH 96 98 ENDBRANCH 93 96 ENDBRANCH 90 92 ENDBRANCH 87 90 ENDBRANCH 37 86 BRANCH 32 127 ATOM 127 C LIG 1 4.803 -4.457 0.738 0.00 0.00 +0.034 C BRANCH 127 128 ATOM 128 C LIG 1 5.801 -5.634 0.845 0.00 0.00 -0.015 C ATOM 129 C LIG 1 5.363 -6.582 1.967 0.00 0.00 +0.007 C ATOM 130 C LIG 1 7.229 -5.159 1.121 0.00 0.00 +0.007 C ENDBRANCH 127 128 ENDBRANCH 32 127 BRANCH 27 131 ATOM 131 C LIG 1 1.717 -6.864 -1.019 0.00 0.00 +0.041 C BRANCH 131 132 ATOM 132 C LIG 1 0.715 -7.226 0.077 0.00 0.00 +0.098 C BRANCH 132 133 ATOM 133 C LIG 1 0.553 -8.726 0.213 0.00 0.00 +0.211 C ATOM 134 O LIG 1 1.272 -9.554 -0.330 0.00 0.00 -0.276 OA ATOM 135 N LIG 1 -0.460 -9.119 1.040 0.00 0.00 -0.329 N ATOM 136 H LIG 1 -1.212 -8.509 1.327 0.00 0.00 +0.145 HD ATOM 137 H LIG 1 -0.633 -10.118 1.088 0.00 0.00 +0.145 HD ENDBRANCH 132 133 ENDBRANCH 131 132 ENDBRANCH 27 131 BRANCH 16 138 ATOM 138 C LIG 1 -3.178 -6.271 0.345 0.00 0.00 +0.069 C BRANCH 138 139 ATOM 139 C LIG 1 -4.225 -7.321 0.536 0.00 0.00 -0.020 A ATOM 140 C LIG 1 -4.881 -7.662 1.764 0.00 0.00 +0.003 A ATOM 141 C LIG 1 -5.790 -8.681 1.476 0.00 0.00 +0.047 A ATOM 142 C LIG 1 -6.619 -9.253 2.449 0.00 0.00 +0.026 A ATOM 143 C LIG 1 -6.515 -8.768 3.755 0.00 0.00 +0.002 A ATOM 144 C LIG 1 -5.621 -7.749 4.073 0.00 0.00 +0.001 A ATOM 145 N LIG 1 -5.689 -8.954 0.133 0.00 0.00 -0.360 N ATOM 146 H LIG 1 -6.244 -9.646 -0.354 0.00 0.00 +0.165 HD ATOM 147 C LIG 1 -4.797 -7.188 3.089 0.00 0.00 +0.010 A ATOM 148 C LIG 1 -4.739 -8.151 -0.440 0.00 0.00 +0.087 A ENDBRANCH 138 139 ENDBRANCH 16 138 BRANCH 11 149 ATOM 149 C LIG 1 -7.250 -4.990 0.067 0.00 0.00 +0.067 C BRANCH 149 150 ATOM 150 C LIG 1 -8.015 -5.393 -1.178 0.00 0.00 -0.045 A ATOM 151 C LIG 1 -9.409 -5.244 -1.222 0.00 0.00 +0.007 A ATOM 152 C LIG 1 -10.123 -5.544 -2.384 0.00 0.00 +0.045 A ATOM 153 C LIG 1 -9.441 -5.994 -3.507 0.00 0.00 +0.117 A ATOM 154 C LIG 1 -8.062 -6.159 -3.483 0.00 0.00 +0.045 A ATOM 155 C LIG 1 -7.351 -5.867 -2.316 0.00 0.00 +0.007 A BRANCH 153 156 ATOM 156 O LIG 1 -10.097 -6.285 -4.667 0.00 0.00 -0.507 OA ATOM 157 H LIG 1 -11.051 -6.263 -4.487 0.00 0.00 +0.292 HD ENDBRANCH 153 156 ENDBRANCH 149 150 ENDBRANCH 11 149 BRANCH 6 158 ATOM 158 C LIG 1 -8.666 -1.843 2.425 0.00 0.00 +0.043 C BRANCH 158 159 ATOM 159 C LIG 1 -10.138 -1.456 2.186 0.00 0.00 +0.123 C BRANCH 159 160 ATOM 160 C LIG 1 -10.819 -2.358 1.190 0.00 0.00 +0.305 C ATOM 161 O LIG 1 -11.200 -3.486 1.470 0.00 0.00 -0.251 OA BRANCH 160 162 ATOM 162 O LIG 1 -10.929 -1.851 -0.052 0.00 0.00 -0.481 OA ATOM 163 H LIG 1 -10.484 -0.983 -0.207 0.00 0.00 +0.295 HD ENDBRANCH 160 162 ENDBRANCH 159 160 ENDBRANCH 158 159 ENDBRANCH 6 158 TORSDOF 40