REMARK Name = BDB053839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.189 -0.177 2.477 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -1.715 -0.930 1.655 0.00 0.00 +0.223 C ATOM 3 N LIG 1 -1.038 -2.046 1.144 0.00 0.00 -0.294 N ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -3.170 -0.726 1.222 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -3.541 0.755 0.949 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -5.005 0.808 0.423 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -5.882 -0.302 1.019 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -5.422 -0.683 2.350 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -6.086 -1.327 2.785 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -4.090 -1.312 2.309 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -2.605 1.437 -0.056 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -2.384 0.886 -1.332 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.530 1.513 -2.236 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -1.327 0.958 -3.439 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -0.886 2.693 -1.895 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -0.052 3.281 -2.764 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -1.081 3.261 -0.645 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -1.934 2.634 0.268 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -3.549 1.512 2.172 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -4.229 1.102 2.744 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 3 21 ATOM 21 C LIG 1 -1.548 -2.891 0.087 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -1.232 -4.363 -0.014 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -2.614 -3.927 0.345 0.00 0.00 +0.024 C ENDBRANCH 3 21 BRANCH 3 24 ATOM 24 C LIG 1 0.387 -2.182 1.480 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 1.241 -1.718 0.339 0.00 0.00 -0.002 A ATOM 26 C LIG 1 2.118 -2.520 -0.463 0.00 0.00 +0.040 A ATOM 27 C LIG 1 2.732 -1.678 -1.399 0.00 0.00 +0.052 A ATOM 28 C LIG 1 3.652 -2.168 -2.345 0.00 0.00 +0.026 A ATOM 29 C LIG 1 3.956 -3.534 -2.336 0.00 0.00 +0.005 A ATOM 30 C LIG 1 3.366 -4.388 -1.413 0.00 0.00 +0.039 A ATOM 31 N LIG 1 2.262 -0.401 -1.159 0.00 0.00 -0.342 N ATOM 32 C LIG 1 2.457 -3.889 -0.481 0.00 0.00 +0.133 A ATOM 33 F LIG 1 1.911 -4.739 0.401 0.00 0.00 -0.205 F ATOM 34 C LIG 1 1.356 -0.421 -0.129 0.00 0.00 +0.092 A BRANCH 31 35 ATOM 35 C LIG 1 2.645 0.806 -1.887 0.00 0.00 +0.157 C BRANCH 35 36 ATOM 36 C LIG 1 3.509 1.720 -1.053 0.00 0.00 -0.024 A ATOM 37 C LIG 1 3.083 3.025 -0.764 0.00 0.00 +0.051 A ATOM 38 C LIG 1 3.860 3.884 0.018 0.00 0.00 +0.127 A ATOM 39 C LIG 1 5.100 3.451 0.486 0.00 0.00 +0.046 A ATOM 40 C LIG 1 5.544 2.159 0.195 0.00 0.00 +0.004 A ATOM 41 C LIG 1 4.754 1.298 -0.567 0.00 0.00 +0.005 A BRANCH 38 42 ATOM 42 O LIG 1 3.316 5.120 0.228 0.00 0.00 -0.434 OA BRANCH 42 43 ATOM 43 C LIG 1 3.794 5.820 1.365 0.00 0.00 +0.541 C ATOM 44 F LIG 1 5.010 6.350 1.083 0.00 0.00 -0.166 F ATOM 45 F LIG 1 2.956 6.867 1.576 0.00 0.00 -0.166 F ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 10