REMARK Name = BDB044152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.039 -1.738 -0.690 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.635 -1.147 -0.111 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.270 -1.669 -0.255 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.020 -2.644 -0.179 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.796 -0.244 0.056 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.123 -0.411 0.664 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.420 -1.382 0.752 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.067 0.592 0.600 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.752 1.740 0.289 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.504 0.184 1.010 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.341 1.381 1.087 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.312 1.939 1.930 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.780 2.064 -0.004 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.727 1.674 -1.159 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.272 3.255 0.409 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.748 4.229 -0.554 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.981 3.713 -1.306 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.162 5.443 0.290 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -6.632 4.665 -1.513 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.061 -0.949 0.126 0.00 0.00 +0.069 C BRANCH 20 21 ATOM 21 C LIG 1 -7.382 -1.476 0.601 0.00 0.00 -0.020 A ATOM 22 C LIG 1 -7.606 -2.442 1.635 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -8.984 -2.639 1.729 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -9.562 -3.532 2.641 0.00 0.00 +0.026 A ATOM 25 C LIG 1 -8.703 -4.246 3.482 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -7.322 -4.072 3.413 0.00 0.00 +0.001 A ATOM 27 N LIG 1 -9.576 -1.826 0.790 0.00 0.00 -0.360 N ATOM 28 H LIG 1 -10.572 -1.767 0.624 0.00 0.00 +0.165 HD ATOM 29 C LIG 1 -6.762 -3.175 2.496 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -8.621 -1.124 0.106 0.00 0.00 +0.087 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 31 ATOM 31 C LIG 1 -0.858 0.652 0.875 0.00 0.00 +0.088 C BRANCH 31 32 ATOM 32 C LIG 1 -0.190 -0.047 2.007 0.00 0.00 +0.061 A ATOM 33 N LIG 1 0.993 -0.726 1.790 0.00 0.00 -0.241 NA ATOM 34 C LIG 1 1.307 -1.255 2.952 0.00 0.00 +0.196 A ATOM 35 N LIG 1 0.388 -0.939 3.911 0.00 0.00 -0.351 N ATOM 36 H LIG 1 0.416 -1.228 4.880 0.00 0.00 +0.166 HD ATOM 37 C LIG 1 -0.573 -0.160 3.324 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 5 31 ENDBRANCH 3 5 BRANCH 1 38 ATOM 38 C LIG 1 0.684 -3.010 -1.036 0.00 0.00 +0.102 C BRANCH 38 39 ATOM 39 C LIG 1 2.232 -2.845 -1.151 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 O LIG 1 2.824 -4.077 -1.576 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 3.793 -3.961 -1.486 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 2.698 -1.698 -2.059 0.00 0.00 +0.129 C BRANCH 42 45 ATOM 43 N LIG 1 4.589 -0.240 -2.468 0.00 0.00 -0.304 N ATOM 44 H LIG 1 3.879 0.466 -2.629 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 4.167 -1.396 -1.843 0.00 0.00 +0.216 C ATOM 46 O LIG 1 4.918 -2.134 -1.209 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 5.925 0.279 -2.194 0.00 0.00 +0.156 C ATOM 48 C LIG 1 6.434 1.129 -3.347 0.00 0.00 +0.038 C BRANCH 47 51 ATOM 49 N LIG 1 7.034 1.190 -0.206 0.00 0.00 -0.308 N ATOM 50 H LIG 1 7.727 0.469 -0.407 0.00 0.00 +0.149 HD ATOM 51 C LIG 1 5.850 1.130 -0.909 0.00 0.00 +0.233 C ATOM 52 O LIG 1 4.822 1.709 -0.562 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 7.149 1.771 1.127 0.00 0.00 +0.102 C BRANCH 53 54 ATOM 54 C LIG 1 6.192 1.108 2.163 0.00 0.00 +0.145 C BRANCH 54 55 ATOM 55 O LIG 1 6.671 1.395 3.487 0.00 0.00 -0.389 OA ATOM 56 H LIG 1 5.923 1.280 4.099 0.00 0.00 +0.210 HD ENDBRANCH 54 55 BRANCH 54 57 ATOM 57 C LIG 1 5.974 -0.403 2.044 0.00 0.00 +0.153 C BRANCH 57 58 ATOM 58 C LIG 1 7.239 -1.220 1.887 0.00 0.00 +0.309 C ATOM 59 O LIG 1 8.138 -0.991 1.089 0.00 0.00 -0.251 OA BRANCH 58 61 ATOM 60 C LIG 1 8.294 -3.204 2.583 0.00 0.00 +0.280 C ATOM 61 O LIG 1 7.195 -2.302 2.720 0.00 0.00 -0.468 OA ENDBRANCH 58 61 ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 53 54 BRANCH 53 62 ATOM 62 C LIG 1 6.980 3.310 1.141 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 8.141 4.111 0.508 0.00 0.00 -0.015 C ATOM 64 C LIG 1 7.945 5.602 0.804 0.00 0.00 +0.007 C ATOM 65 C LIG 1 8.269 3.911 -1.003 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 53 62 ENDBRANCH 49 53 ENDBRANCH 47 51 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 38 39 BRANCH 38 66 ATOM 66 C LIG 1 0.009 -3.783 -2.201 0.00 0.00 +0.028 C BRANCH 66 67 ATOM 67 C LIG 1 0.077 -3.215 -3.631 0.00 0.00 -0.015 C ATOM 68 C LIG 1 -0.544 -1.825 -3.769 0.00 0.00 +0.007 C ATOM 69 C LIG 1 -0.633 -4.181 -4.589 0.00 0.00 +0.007 C ENDBRANCH 66 67 ENDBRANCH 38 66 ENDBRANCH 1 38 TORSDOF 27