REMARK Name = BDB011964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.329 1.364 0.883 0.00 0.00 +0.177 C ATOM 2 C LIG 1 1.161 1.295 0.576 0.00 0.00 +0.242 C ATOM 3 O LIG 1 1.752 2.300 0.165 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.795 0.075 0.785 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.221 -0.920 1.639 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.076 -1.455 1.449 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.520 -2.468 2.327 0.00 0.00 +0.037 A ATOM 8 C LIG 1 0.271 -2.955 3.377 0.00 0.00 +0.057 A ATOM 9 C LIG 1 1.546 -2.420 3.551 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.975 -1.052 0.398 0.00 0.00 -0.267 N ATOM 11 C LIG 1 -1.661 -2.047 -0.328 0.00 0.00 +0.223 C ATOM 12 O LIG 1 -1.379 -3.245 -0.237 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 2.009 -1.417 2.697 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -1.000 0.348 -0.040 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.814 -1.601 -1.243 0.00 0.00 +0.080 C ATOM 16 C LIG 1 -4.044 -1.216 -0.408 0.00 0.00 +0.041 C ATOM 17 C LIG 1 -4.800 -2.442 0.087 0.00 0.00 +0.160 C ATOM 18 O LIG 1 -5.168 -3.273 -1.009 0.00 0.00 -0.380 OA ATOM 19 C LIG 1 -4.026 -3.807 -1.675 0.00 0.00 +0.160 C ATOM 20 C LIG 1 -3.180 -2.687 -2.270 0.00 0.00 +0.041 C ENDBRANCH 11 15 BRANCH 1 22 ATOM 21 C LIG 1 -2.014 3.183 1.002 0.00 0.00 +0.230 C ATOM 22 N LIG 1 -0.775 2.733 0.615 0.00 0.00 -0.301 N ATOM 23 H LIG 1 -0.095 3.365 0.199 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -2.828 2.450 1.563 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -2.282 4.676 0.712 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -1.968 5.461 1.985 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 -4.084 6.174 -0.013 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -3.671 4.805 0.234 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -4.293 4.363 0.916 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 22 BRANCH 8 30 ATOM 30 C LIG 1 -0.235 -4.057 4.276 0.00 0.00 +0.417 C ATOM 31 F LIG 1 0.128 -5.293 3.837 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.591 -4.077 4.391 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.243 -3.957 5.548 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 4 34 ATOM 34 C LIG 1 3.215 -0.033 0.408 0.00 0.00 +0.150 C BRANCH 34 35 ATOM 35 C LIG 1 3.434 -0.083 -1.104 0.00 0.00 -0.016 A ATOM 36 C LIG 1 4.046 1.011 -1.807 0.00 0.00 +0.005 A ATOM 37 C LIG 1 4.181 0.890 -3.210 0.00 0.00 +0.071 A ATOM 38 C LIG 1 4.770 1.913 -3.941 0.00 0.00 +0.028 A ATOM 39 C LIG 1 5.241 3.077 -3.338 0.00 0.00 +0.002 A ATOM 40 C LIG 1 5.119 3.226 -1.968 0.00 0.00 +0.001 A ATOM 41 N LIG 1 3.765 -0.177 -3.894 0.00 0.00 -0.255 NA ATOM 42 C LIG 1 3.211 -1.192 -3.202 0.00 0.00 +0.115 A ATOM 43 C LIG 1 4.530 2.209 -1.214 0.00 0.00 +0.010 A ATOM 44 C LIG 1 3.031 -1.240 -1.820 0.00 0.00 -0.021 A BRANCH 44 45 ATOM 45 C LIG 1 2.407 -2.472 -1.194 0.00 0.00 +0.021 C ATOM 46 C LIG 1 2.849 -3.856 -1.625 0.00 0.00 +0.009 C ATOM 47 C LIG 1 3.203 -3.357 -0.261 0.00 0.00 +0.009 C ENDBRANCH 44 45 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8