REMARK Name = BDB011952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.895 0.234 0.151 0.00 0.00 +0.177 C ATOM 2 C LIG 1 1.019 0.108 -1.090 0.00 0.00 +0.242 C ATOM 3 O LIG 1 1.107 -0.891 -1.814 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.123 1.138 -1.332 0.00 0.00 -0.262 N ATOM 5 C LIG 1 0.150 2.390 -0.634 0.00 0.00 +0.058 A ATOM 6 C LIG 1 1.353 3.053 -0.284 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.282 4.306 0.361 0.00 0.00 +0.037 A ATOM 8 C LIG 1 0.060 4.917 0.673 0.00 0.00 +0.057 A ATOM 9 C LIG 1 -1.117 4.269 0.305 0.00 0.00 +0.014 A ATOM 10 N LIG 1 2.652 2.548 -0.632 0.00 0.00 -0.268 N ATOM 11 C LIG 1 3.620 3.426 -1.148 0.00 0.00 +0.217 C ATOM 12 O LIG 1 3.376 4.567 -1.545 0.00 0.00 -0.276 OA ATOM 13 C LIG 1 5.034 2.901 -1.257 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -1.068 3.032 -0.342 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.019 1.200 -0.193 0.00 0.00 +0.145 C ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 3.052 -1.401 1.632 0.00 0.00 +0.230 C ATOM 17 N LIG 1 2.399 -1.110 0.461 0.00 0.00 -0.301 N ATOM 18 H LIG 1 2.141 -1.845 -0.192 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 3.375 -0.521 2.430 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 3.446 -2.890 1.823 0.00 0.00 +0.137 C ATOM 21 C LIG 1 2.245 -3.821 1.681 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 5.166 -3.950 3.180 0.00 0.00 +0.101 C ATOM 23 N LIG 1 4.014 -3.060 3.179 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 4.301 -2.133 3.517 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 8 25 ATOM 25 C LIG 1 0.025 6.264 1.350 0.00 0.00 +0.417 C ATOM 26 F LIG 1 1.074 6.468 2.196 0.00 0.00 -0.166 F ATOM 27 F LIG 1 0.054 7.294 0.460 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -1.097 6.455 2.101 0.00 0.00 -0.166 F ENDBRANCH 8 25 BRANCH 4 29 ATOM 29 C LIG 1 -0.886 0.906 -2.372 0.00 0.00 +0.171 C BRANCH 29 30 ATOM 30 C LIG 1 -1.903 -0.117 -1.939 0.00 0.00 +0.089 A ATOM 31 C LIG 1 -2.147 -1.392 -2.509 0.00 0.00 +0.025 A ATOM 32 C LIG 1 -3.166 -1.952 -1.735 0.00 0.00 +0.075 A ATOM 33 C LIG 1 -3.609 -3.270 -1.958 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -3.050 -3.988 -3.021 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.062 -3.428 -3.822 0.00 0.00 +0.001 A ATOM 36 N LIG 1 -3.491 -0.984 -0.788 0.00 0.00 -0.231 N ATOM 37 C LIG 1 -1.595 -2.135 -3.571 0.00 0.00 +0.012 A ATOM 38 N LIG 1 -2.715 0.118 -0.902 0.00 0.00 -0.169 NA BRANCH 36 39 ATOM 39 C LIG 1 -4.532 -0.998 0.186 0.00 0.00 +0.083 A ATOM 40 C LIG 1 -4.398 -0.311 1.410 0.00 0.00 +0.077 A ATOM 41 C LIG 1 -5.468 -0.320 2.323 0.00 0.00 +0.021 A ATOM 42 C LIG 1 -6.653 -0.995 2.030 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -6.786 -1.666 0.820 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -5.735 -1.667 -0.101 0.00 0.00 +0.029 A BRANCH 40 45 ATOM 45 C LIG 1 -3.189 0.345 1.838 0.00 0.00 +0.101 C ATOM 46 N LIG 1 -2.239 0.868 2.256 0.00 0.00 -0.191 NA ENDBRANCH 40 45 ENDBRANCH 36 39 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 8