REMARK Name = BDB029802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.374 -0.059 -0.284 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.416 0.114 -1.293 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 0.842 -0.139 0.371 0.00 0.00 +0.262 C ATOM 4 O LIG 1 0.942 -0.675 1.474 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.036 0.435 -0.303 0.00 0.00 +0.075 A ATOM 6 C LIG 1 1.975 1.032 -1.561 0.00 0.00 +0.154 A ATOM 7 F LIG 1 0.808 1.101 -2.223 0.00 0.00 -0.203 F ATOM 8 C LIG 1 3.126 1.560 -2.144 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 3.051 2.301 -3.698 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 4.347 1.494 -1.476 0.00 0.00 +0.033 A ATOM 11 C LIG 1 4.435 0.896 -0.210 0.00 0.00 +0.004 A ATOM 12 C LIG 1 3.270 0.369 0.367 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 5.725 0.842 0.461 0.00 0.00 +0.089 A ATOM 14 N LIG 1 6.866 1.400 -0.071 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 7.820 1.156 0.799 0.00 0.00 +0.199 A ATOM 16 N LIG 1 7.345 0.463 1.872 0.00 0.00 -0.339 N ATOM 17 C LIG 1 8.121 0.031 3.005 0.00 0.00 +0.150 C ATOM 18 C LIG 1 6.008 0.252 1.676 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -1.489 -0.953 0.272 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -1.180 -1.377 1.164 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -1.968 -2.191 -0.802 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.850 -1.657 -2.143 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.256 -3.381 -0.395 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.696 -2.380 -0.371 0.00 0.00 +0.191 C BRANCH 24 29 ATOM 25 C LIG 1 -4.361 2.374 0.856 0.00 0.00 +0.109 C ATOM 26 C LIG 1 -5.365 1.288 1.143 0.00 0.00 +0.212 C ATOM 27 N LIG 1 -5.358 0.206 0.293 0.00 0.00 -0.301 N ATOM 28 C LIG 1 -4.500 0.004 -0.863 0.00 0.00 +0.113 C ATOM 29 C LIG 1 -4.642 -1.485 -1.179 0.00 0.00 +0.030 C ATOM 30 C LIG 1 -6.105 -1.744 -0.787 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -6.310 -0.878 0.450 0.00 0.00 +0.108 C ATOM 32 O LIG 1 -6.135 1.369 2.099 0.00 0.00 -0.276 OA ENDBRANCH 24 29 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6