REMARK Name = BDB038011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.222 1.793 -1.096 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.477 0.611 -0.276 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.371 0.473 0.798 0.00 0.00 +0.103 C ATOM 4 N LIG 1 1.019 0.398 0.279 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.092 0.885 -1.115 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.168 2.071 -1.467 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.485 2.342 -2.468 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.226 3.280 -3.460 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.440 3.918 -4.495 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.922 3.679 -3.589 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.923 3.206 -2.822 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.230 2.287 -1.892 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.489 1.856 -1.697 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.831 1.946 -2.247 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.330 1.887 -3.130 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.465 -1.070 0.363 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.805 -1.340 1.695 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -10.441 -1.946 2.561 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.502 -0.884 1.883 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -7.864 -1.135 3.166 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.792 -0.182 0.866 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.413 0.045 -0.366 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.734 0.733 -1.386 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.424 1.201 -1.212 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -5.829 0.995 0.032 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.494 0.303 1.054 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.779 -0.418 -0.591 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.762 -1.532 0.249 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.470 -1.292 -0.961 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -15.539 -2.936 0.578 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -14.204 -2.488 0.287 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -13.512 -2.450 1.032 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -13.904 -1.815 -0.876 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -14.710 -1.641 -1.788 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 1.958 1.125 1.151 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 2.188 0.423 2.514 0.00 0.00 +0.006 C ATOM 37 C LIG 1 3.179 1.236 3.375 0.00 0.00 +0.024 C ATOM 38 C LIG 1 4.599 0.655 3.411 0.00 0.00 +0.105 C ATOM 39 N LIG 1 4.935 0.067 2.114 0.00 0.00 -0.330 N ATOM 40 C LIG 1 4.074 -1.047 1.664 0.00 0.00 +0.105 C ATOM 41 C LIG 1 2.708 -1.013 2.355 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 6.274 -0.029 1.724 0.00 0.00 +0.032 A ATOM 43 C LIG 1 6.597 -0.188 0.367 0.00 0.00 +0.062 A ATOM 44 C LIG 1 7.923 -0.257 -0.067 0.00 0.00 +0.137 A ATOM 45 F LIG 1 8.145 -0.393 -1.383 0.00 0.00 -0.205 F ATOM 46 C LIG 1 8.978 -0.177 0.836 0.00 0.00 +0.072 A ATOM 47 C LIG 1 8.679 -0.025 2.193 0.00 0.00 +0.018 A ATOM 48 C LIG 1 7.346 0.053 2.625 0.00 0.00 +0.024 A BRANCH 46 49 ATOM 49 C LIG 1 10.406 -0.245 0.424 0.00 0.00 +0.247 C ATOM 50 N LIG 1 10.687 -0.156 -0.918 0.00 0.00 -0.300 N ATOM 51 H LIG 1 9.939 0.055 -1.577 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 11.287 -0.360 1.271 0.00 0.00 -0.270 OA BRANCH 50 53 ATOM 53 C LIG 1 12.051 -0.097 -1.420 0.00 0.00 +0.160 C ATOM 54 C LIG 1 12.037 0.448 -2.853 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.077 1.047 -3.336 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.184 0.244 -3.581 0.00 0.00 -0.255 N ATOM 57 H LIG 1 13.161 0.598 -4.529 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 14.132 -0.718 -3.343 0.00 0.00 +0.219 C ATOM 59 O LIG 1 14.952 -1.021 -4.204 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 14.131 -1.344 -1.968 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.719 -1.468 -1.417 0.00 0.00 +0.041 C ENDBRANCH 50 53 ENDBRANCH 46 49 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11