REMARK Name = BDB050731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.602 0.031 0.093 0.00 0.00 +0.075 A ATOM 2 C LIG 1 -0.445 0.010 1.475 0.00 0.00 +0.170 A ATOM 3 F LIG 1 0.622 0.576 2.058 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.401 -0.618 2.263 0.00 0.00 +0.159 A ATOM 5 F LIG 1 -1.243 -0.669 3.593 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -2.531 -1.200 1.691 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -2.728 -1.146 0.303 0.00 0.00 -0.038 A ATOM 8 C LIG 1 -1.746 -0.535 -0.492 0.00 0.00 +0.020 A ENDROOT BRANCH 1 13 ATOM 9 N LIG 1 4.549 -0.067 -0.693 0.00 0.00 -0.326 N ATOM 10 C LIG 1 3.697 -0.716 0.327 0.00 0.00 +0.124 C ATOM 11 C LIG 1 2.256 -0.837 -0.207 0.00 0.00 +0.127 C ATOM 12 N LIG 1 1.720 0.452 -0.682 0.00 0.00 -0.294 N ATOM 13 C LIG 1 0.359 0.729 -0.779 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -0.111 1.538 -1.578 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 2.614 1.181 -1.595 0.00 0.00 +0.127 C ATOM 16 C LIG 1 4.057 1.280 -1.064 0.00 0.00 +0.124 C BRANCH 9 18 ATOM 17 C LIG 1 6.642 0.453 0.603 0.00 0.00 +0.073 A ATOM 18 C LIG 1 5.931 -0.148 -0.456 0.00 0.00 +0.047 A ATOM 19 C LIG 1 6.663 -0.913 -1.384 0.00 0.00 +0.024 A ATOM 20 C LIG 1 8.045 -1.082 -1.273 0.00 0.00 +0.002 A ATOM 21 C LIG 1 8.732 -0.485 -0.225 0.00 0.00 +0.001 A ATOM 22 C LIG 1 8.034 0.280 0.709 0.00 0.00 +0.021 A BRANCH 17 24 ATOM 23 N LIG 1 5.513 1.911 2.429 0.00 0.00 -0.191 NA ATOM 24 C LIG 1 6.006 1.257 1.606 0.00 0.00 +0.101 C ENDBRANCH 17 24 ENDBRANCH 9 18 ENDBRANCH 1 13 BRANCH 7 25 ATOM 25 C LIG 1 -3.954 -1.759 -0.336 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -5.260 -1.308 0.304 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -5.825 0.029 -0.013 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -7.016 0.381 0.621 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -7.613 1.625 0.381 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -7.012 2.523 -0.498 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -5.821 2.178 -1.135 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -7.645 -0.572 1.549 0.00 0.00 +0.272 A ATOM 33 O LIG 1 -8.695 -0.308 2.124 0.00 0.00 -0.266 OA ATOM 34 N LIG 1 -6.989 -1.764 1.728 0.00 0.00 -0.242 N ATOM 35 H LIG 1 -7.410 -2.433 2.366 0.00 0.00 +0.192 HD ATOM 36 C LIG 1 -5.227 0.934 -0.897 0.00 0.00 +0.010 A ATOM 37 N LIG 1 -5.826 -2.138 1.132 0.00 0.00 -0.175 NA ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 5