REMARK Name = BDB027318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.410 0.318 1.094 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.407 -0.800 0.877 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.244 -2.020 0.668 0.00 0.00 +0.134 A ATOM 4 N LIG 1 1.585 -2.203 0.663 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 2.367 -1.124 0.897 0.00 0.00 +0.074 A ATOM 6 C LIG 1 1.808 0.137 1.110 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.822 -1.380 0.890 0.00 0.00 +0.036 A ATOM 8 C LIG 1 4.728 -0.653 1.675 0.00 0.00 +0.133 A ATOM 9 F LIG 1 4.297 0.316 2.498 0.00 0.00 -0.205 F ATOM 10 C LIG 1 6.102 -0.908 1.653 0.00 0.00 +0.048 A ATOM 11 C LIG 1 6.622 -1.921 0.841 0.00 0.00 +0.020 A ATOM 12 C LIG 1 5.739 -2.663 0.050 0.00 0.00 +0.010 A ATOM 13 C LIG 1 4.363 -2.398 0.080 0.00 0.00 +0.013 A BRANCH 11 14 ATOM 14 C LIG 1 8.105 -2.181 0.790 0.00 0.00 +0.372 C ATOM 15 F LIG 1 8.409 -3.487 0.550 0.00 0.00 -0.204 F ATOM 16 F LIG 1 8.741 -1.862 1.952 0.00 0.00 -0.204 F ENDBRANCH 11 14 ENDBRANCH 5 7 BRANCH 2 17 ATOM 17 N LIG 1 -1.806 -0.675 0.896 0.00 0.00 -0.327 N ATOM 18 C LIG 1 -2.450 -1.103 -0.371 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -3.973 -0.769 -0.314 0.00 0.00 +0.064 C ATOM 20 C LIG 1 -4.610 -1.538 0.887 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -3.586 -2.127 1.861 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -2.420 -1.185 2.139 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 -4.146 0.680 -0.015 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 -3.502 0.898 0.753 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -3.765 1.240 -0.785 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 -4.691 -1.168 -1.641 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 -4.145 -0.485 -2.899 0.00 0.00 +0.371 C ATOM 28 F LIG 1 -4.938 -0.834 -3.952 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -4.207 0.863 -2.807 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 -4.602 -2.599 -1.823 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -5.164 -2.813 -2.594 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 2 17 BRANCH 1 32 ATOM 32 C LIG 1 -0.178 1.688 1.347 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -0.029 4.534 -2.583 0.00 0.00 +0.147 A ATOM 34 C LIG 1 0.389 4.012 -1.348 0.00 0.00 +0.147 A ATOM 35 N LIG 1 1.447 4.330 -0.520 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 1.314 3.526 0.512 0.00 0.00 +0.202 A ATOM 37 N LIG 1 0.252 2.670 0.366 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -0.370 2.980 -0.814 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -1.475 2.428 -1.347 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -1.778 3.013 -2.527 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -1.122 4.003 -3.171 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 0.633 5.564 -3.237 0.00 0.00 -0.341 N ATOM 43 H LIG 1 1.594 5.683 -2.935 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 0.443 5.571 -4.230 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 10