REMARK Name = BDB064351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.752 -0.469 -1.579 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.227 -0.768 -0.496 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.552 -0.657 0.846 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -2.022 -0.406 0.359 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -2.903 0.344 1.323 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -4.093 -0.361 1.511 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -5.088 0.132 2.336 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.855 1.333 3.007 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -3.654 2.036 2.837 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -6.066 1.970 4.053 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -4.201 -1.515 0.710 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -4.590 -2.304 1.220 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -2.666 1.542 1.984 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.837 -1.730 0.177 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -1.804 0.375 -0.980 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 -0.288 -1.710 1.929 0.00 0.00 -0.006 A ATOM 17 C LIG 1 0.712 -2.692 1.855 0.00 0.00 +0.127 A ATOM 18 F LIG 1 1.535 -2.772 0.802 0.00 0.00 -0.205 F ATOM 19 C LIG 1 0.926 -3.618 2.878 0.00 0.00 +0.038 A ATOM 20 C LIG 1 0.154 -3.576 4.032 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -0.818 -2.594 4.161 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.026 -1.669 3.130 0.00 0.00 +0.007 A ENDBRANCH 3 16 BRANCH 2 23 ATOM 23 C LIG 1 1.416 0.226 -0.426 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.623 -0.410 -0.207 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.611 -1.421 -0.070 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 1.256 1.441 -0.516 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.910 0.158 -0.090 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.973 -0.728 0.191 0.00 0.00 +0.142 A ATOM 29 C LIG 1 6.275 -0.236 0.318 0.00 0.00 +0.062 A ATOM 30 C LIG 1 6.527 1.135 0.168 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.473 2.010 -0.111 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.170 1.521 -0.240 0.00 0.00 +0.028 A BRANCH 28 33 ATOM 33 O LIG 1 4.618 -2.052 0.317 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 5.654 -2.978 0.621 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 30 35 ATOM 35 C LIG 1 7.925 1.608 0.313 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.889 0.907 0.556 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.048 2.936 0.147 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.006 3.105 0.268 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 24 27 ENDBRANCH 2 23 BRANCH 1 40 ATOM 39 C LIG 1 0.771 -1.047 -3.463 0.00 0.00 +0.020 C ATOM 40 C LIG 1 -0.193 -0.030 -2.856 0.00 0.00 +0.082 C ENDBRANCH 1 40 BRANCH 15 41 ATOM 41 C LIG 1 -3.074 0.536 -1.865 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -3.423 1.978 -2.350 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -4.686 1.888 -3.234 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.302 2.614 -3.183 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.742 2.899 -1.160 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 15 41 TORSDOF 9