REMARK Name = BDB029819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.549 -0.092 -0.528 0.00 0.00 +0.262 C ATOM 2 N LIG 1 -0.431 -0.910 -1.058 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -0.240 -1.897 -1.250 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 0.275 0.968 0.033 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.312 -0.061 -0.172 0.00 0.00 +0.069 A ATOM 6 C LIG 1 2.960 0.302 -0.094 0.00 0.00 +0.044 A ATOM 7 C LIG 1 1.965 -0.532 -0.639 0.00 0.00 +0.077 A ATOM 8 C LIG 1 2.336 -1.726 -1.258 0.00 0.00 +0.154 A ATOM 9 F LIG 1 1.401 -2.537 -1.778 0.00 0.00 -0.203 F ATOM 10 C LIG 1 3.679 -2.090 -1.338 0.00 0.00 +0.079 A ATOM 11 CL LIG 1 4.137 -3.563 -2.105 0.00 0.00 -0.080 Cl ATOM 12 C LIG 1 4.668 -1.265 -0.800 0.00 0.00 +0.050 A BRANCH 5 16 ATOM 13 C LIG 1 8.707 1.522 1.071 0.00 0.00 +0.090 C ATOM 14 C LIG 1 7.241 1.447 0.906 0.00 0.00 +0.148 A ATOM 15 N LIG 1 6.638 0.424 0.292 0.00 0.00 -0.150 NA ATOM 16 N LIG 1 5.330 0.767 0.372 0.00 0.00 -0.220 N ATOM 17 C LIG 1 5.216 1.970 1.025 0.00 0.00 +0.225 A ATOM 18 N LIG 1 6.401 2.418 1.370 0.00 0.00 -0.219 NA ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -1.863 -0.615 -0.590 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -1.890 0.297 -0.103 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.503 -1.815 0.428 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -2.385 -1.333 1.785 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.878 -3.063 0.031 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -4.225 -1.881 -0.043 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -5.063 -0.597 -0.028 0.00 0.00 +0.016 C ATOM 26 C LIG 1 -4.902 0.268 -1.287 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -5.830 1.478 -1.222 0.00 0.00 +0.160 C ATOM 28 O LIG 1 -5.588 2.231 -0.034 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 -5.848 1.478 1.150 0.00 0.00 +0.160 C ATOM 30 C LIG 1 -4.918 0.271 1.227 0.00 0.00 +0.033 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6