REMARK Name = BDB030055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.757 -0.844 -0.532 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.895 -0.360 -1.425 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 0.442 -0.729 0.151 0.00 0.00 +0.262 C ATOM 4 O LIG 1 0.515 -0.968 1.355 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.639 -0.292 -0.615 0.00 0.00 +0.075 A ATOM 6 C LIG 1 1.590 0.025 -1.971 0.00 0.00 +0.154 A ATOM 7 F LIG 1 0.431 -0.055 -2.646 0.00 0.00 -0.203 F ATOM 8 C LIG 1 2.744 0.430 -2.641 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 2.685 0.816 -4.320 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 3.962 0.526 -1.966 0.00 0.00 +0.033 A ATOM 11 C LIG 1 4.036 0.215 -0.603 0.00 0.00 +0.004 A ATOM 12 C LIG 1 2.867 -0.195 0.061 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 5.285 0.298 0.139 0.00 0.00 +0.089 A ATOM 14 N LIG 1 5.424 -0.180 1.422 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 6.667 0.072 1.764 0.00 0.00 +0.199 A ATOM 16 N LIG 1 7.339 0.695 0.755 0.00 0.00 -0.339 N ATOM 17 C LIG 1 8.715 1.117 0.801 0.00 0.00 +0.150 C ATOM 18 C LIG 1 6.475 0.848 -0.293 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -2.014 -0.923 0.353 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -1.730 -0.976 1.346 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -3.061 0.440 0.156 0.00 0.00 +0.053 S ATOM 22 O LIG 1 -2.841 0.893 -1.203 0.00 0.00 -0.156 OA ATOM 23 O LIG 1 -2.810 1.268 1.314 0.00 0.00 -0.156 OA BRANCH 21 24 ATOM 24 C LIG 1 -4.620 -0.394 0.307 0.00 0.00 +0.282 C BRANCH 24 27 ATOM 25 C LIG 1 -8.189 0.920 0.283 0.00 0.00 +0.131 C ATOM 26 N LIG 1 -7.049 0.014 0.294 0.00 0.00 -0.306 N ATOM 27 C LIG 1 -5.767 0.567 0.176 0.00 0.00 +0.238 C ATOM 28 O LIG 1 -5.609 1.768 -0.031 0.00 0.00 -0.274 OA ATOM 29 C LIG 1 -7.322 -1.342 0.750 0.00 0.00 +0.131 C ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6