REMARK Name = BDB040120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.215 0.118 -1.284 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.021 0.236 -1.929 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.323 0.154 -3.105 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.022 0.508 -0.889 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -1.386 0.554 0.348 0.00 0.00 -0.014 A ATOM 6 C LIG 1 -2.111 0.814 1.506 0.00 0.00 -0.036 A ATOM 7 C LIG 1 -3.500 1.010 1.370 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -4.140 0.965 0.108 0.00 0.00 -0.033 A ATOM 9 C LIG 1 -3.383 0.702 -1.040 0.00 0.00 +0.018 A ATOM 10 C LIG 1 0.073 0.292 0.154 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.912 -0.562 -1.668 0.00 0.00 -0.039 A ATOM 12 C LIG 1 2.638 -0.280 -1.119 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.469 -0.156 -1.897 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.595 -0.312 -3.278 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.835 -0.578 -3.860 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.973 -0.698 -3.066 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.245 -0.693 -0.743 0.00 0.00 +0.013 C ATOM 18 C LIG 1 6.214 -1.870 -1.131 0.00 0.00 +0.087 C ATOM 19 C LIG 1 6.304 -2.274 0.352 0.00 0.00 +0.251 C ATOM 20 F LIG 1 7.391 -1.853 1.036 0.00 0.00 -0.206 F ATOM 21 F LIG 1 6.189 -3.598 0.602 0.00 0.00 -0.206 F ATOM 22 C LIG 1 5.029 -1.453 0.611 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 5.841 0.732 -0.611 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 6.902 1.573 2.232 0.00 0.00 +0.151 C ATOM 25 N LIG 1 7.689 1.210 1.086 0.00 0.00 -0.320 N ATOM 26 C LIG 1 7.255 0.839 -0.161 0.00 0.00 +0.134 A ATOM 27 N LIG 1 8.312 0.638 -0.923 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 9.439 0.848 -0.168 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 9.049 1.187 1.037 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -5.637 1.166 -0.001 0.00 0.00 +0.116 C BRANCH 30 31 ATOM 31 N LIG 1 -6.313 -0.123 -0.139 0.00 0.00 -0.307 NA ATOM 32 H LIG 1 -5.920 -0.777 0.535 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -7.785 -0.003 -0.093 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -8.359 -1.450 -0.107 0.00 0.00 +0.022 C ATOM 35 C LIG 1 -8.349 -1.440 1.434 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -8.269 0.099 1.380 0.00 0.00 +0.022 C ATOM 37 C LIG 1 -8.388 0.926 -1.127 0.00 0.00 +0.027 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 8 30 BRANCH 6 38 ATOM 38 C LIG 1 -1.468 0.880 2.867 0.00 0.00 +0.107 C BRANCH 38 39 ATOM 39 C LIG 1 -1.284 -0.486 3.509 0.00 0.00 +0.345 C ATOM 40 F LIG 1 -0.243 -1.131 2.922 0.00 0.00 -0.209 F ATOM 41 F LIG 1 -0.937 -0.319 4.811 0.00 0.00 -0.209 F ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 9