REMARK Name = BDB029769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.031 0.361 -0.651 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 0.546 -0.626 -1.172 0.00 0.00 +0.262 C ATOM 3 N LIG 1 -0.189 -1.592 -1.845 0.00 0.00 -0.228 N ATOM 4 H LIG 1 0.221 -2.521 -1.961 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.019 -0.829 -1.079 0.00 0.00 +0.075 A ATOM 6 C LIG 1 2.660 -1.949 -1.607 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.952 -2.906 -2.230 0.00 0.00 -0.203 F ATOM 8 C LIG 1 4.043 -2.089 -1.490 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 4.835 -3.472 -2.147 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 4.804 -1.114 -0.844 0.00 0.00 +0.033 A ATOM 11 C LIG 1 4.185 0.019 -0.303 0.00 0.00 +0.004 A ATOM 12 C LIG 1 2.790 0.149 -0.429 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 4.939 1.060 0.379 0.00 0.00 +0.089 A ATOM 14 N LIG 1 4.352 2.200 0.880 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 5.325 2.896 1.419 0.00 0.00 +0.197 A ATOM 16 N LIG 1 6.524 2.256 1.292 0.00 0.00 -0.350 N ATOM 17 H LIG 1 7.415 2.595 1.629 0.00 0.00 +0.166 HD ATOM 18 C LIG 1 6.295 1.080 0.628 0.00 0.00 +0.112 A ENDBRANCH 11 13 ENDBRANCH 2 5 BRANCH 3 19 ATOM 19 N LIG 1 -1.682 -1.588 -1.618 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -2.279 -1.689 -2.443 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.248 -2.470 -0.294 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.135 -3.256 0.202 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -3.469 -3.112 -0.731 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.640 -1.201 0.910 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -3.771 -0.247 0.507 0.00 0.00 +0.016 C ATOM 26 C LIG 1 -3.292 0.951 -0.319 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -4.460 1.864 -0.697 0.00 0.00 +0.160 C ATOM 28 O LIG 1 -5.574 1.752 0.191 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 -5.169 1.626 1.547 0.00 0.00 +0.160 C ATOM 30 C LIG 1 -4.484 0.280 1.770 0.00 0.00 +0.033 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 3 19 TORSDOF 6