REMARK Name = BDB004395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.218 1.197 -2.468 0.00 0.00 +0.028 A ATOM 2 C LIG 1 0.052 0.728 -2.788 0.00 0.00 +0.080 A ATOM 3 N LIG 1 0.266 1.140 -4.086 0.00 0.00 -0.266 N ATOM 4 C LIG 1 1.429 0.921 -4.914 0.00 0.00 +0.173 C ATOM 5 N LIG 1 -0.757 1.845 -4.604 0.00 0.00 -0.179 NA ATOM 6 C LIG 1 -1.649 1.890 -3.617 0.00 0.00 +0.143 A ENDROOT BRANCH 1 15 ATOM 7 C LIG 1 -3.079 1.936 0.728 0.00 0.00 -0.012 A ATOM 8 C LIG 1 -3.153 0.644 1.298 0.00 0.00 +0.057 A ATOM 9 C LIG 1 -2.616 -0.451 0.608 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -2.686 -1.792 1.250 0.00 0.00 +0.083 A ATOM 11 N LIG 1 -3.215 -1.989 2.419 0.00 0.00 -0.174 NA ATOM 12 N LIG 1 -3.748 -0.926 3.064 0.00 0.00 -0.242 N ATOM 13 H LIG 1 -4.174 -1.108 3.969 0.00 0.00 +0.192 HD ATOM 14 C LIG 1 -2.007 -0.272 -0.640 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -1.894 1.002 -1.200 0.00 0.00 -0.013 A ATOM 16 C LIG 1 -3.786 0.373 2.617 0.00 0.00 +0.273 A ATOM 17 O LIG 1 -4.322 1.235 3.304 0.00 0.00 -0.266 OA ATOM 18 C LIG 1 -2.432 2.094 -0.515 0.00 0.00 +0.017 A BRANCH 7 20 ATOM 19 C LIG 1 -4.336 4.077 0.775 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -3.584 3.152 1.387 0.00 0.00 +0.001 C ENDBRANCH 7 20 BRANCH 10 21 ATOM 21 C LIG 1 -2.094 -3.014 0.547 0.00 0.00 +0.136 C BRANCH 21 22 ATOM 22 N LIG 1 -0.629 -2.973 0.660 0.00 0.00 -0.325 NA ATOM 23 H LIG 1 -0.257 -3.845 0.281 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -0.401 -2.998 1.658 0.00 0.00 +0.119 HD ENDBRANCH 21 22 ENDBRANCH 10 21 ENDBRANCH 1 15 BRANCH 2 25 ATOM 25 C LIG 1 1.019 -0.035 -1.987 0.00 0.00 +0.058 A ATOM 26 C LIG 1 1.683 0.528 -0.877 0.00 0.00 +0.105 A ATOM 27 C LIG 1 2.556 -0.261 -0.102 0.00 0.00 +0.141 A ATOM 28 C LIG 1 2.782 -1.598 -0.445 0.00 0.00 +0.070 A ATOM 29 C LIG 1 2.132 -2.151 -1.546 0.00 0.00 +0.080 A ATOM 30 CL LIG 1 2.414 -3.803 -1.947 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 1.261 -1.378 -2.308 0.00 0.00 +0.152 A ATOM 32 F LIG 1 0.640 -1.925 -3.366 0.00 0.00 -0.203 F BRANCH 26 33 ATOM 33 C LIG 1 1.490 1.912 -0.531 0.00 0.00 +0.104 C ATOM 34 N LIG 1 1.336 3.032 -0.268 0.00 0.00 -0.191 NA ENDBRANCH 26 33 BRANCH 27 35 ATOM 35 O LIG 1 3.175 0.364 0.956 0.00 0.00 -0.485 OA BRANCH 35 36 ATOM 36 C LIG 1 3.736 -0.434 2.018 0.00 0.00 +0.108 C ATOM 37 C LIG 1 5.128 -0.985 1.830 0.00 0.00 +0.051 C ATOM 38 C LIG 1 4.921 0.225 2.689 0.00 0.00 +0.051 C ATOM 39 C LIG 1 2.736 -1.106 2.911 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 2 25 TORSDOF 8