REMARK Name = BDB041204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.519 1.368 0.374 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.144 2.091 0.101 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.948 3.227 0.948 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.809 1.936 0.427 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.871 1.193 0.059 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 -4.080 1.757 0.195 0.00 0.00 +0.181 A ATOM 7 N LIG 1 -4.327 2.983 0.672 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -3.243 3.694 1.039 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -5.224 0.977 -0.223 0.00 0.00 +0.124 A ATOM 10 N LIG 1 -5.410 -0.364 0.047 0.00 0.00 -0.257 N ATOM 11 N LIG 1 -6.548 -0.867 -0.494 0.00 0.00 -0.177 NA ATOM 12 C LIG 1 -7.113 0.188 -1.082 0.00 0.00 +0.155 A ATOM 13 C LIG 1 -6.343 1.352 -0.942 0.00 0.00 +0.089 A ATOM 14 CL LIG 1 -6.752 2.865 -1.592 0.00 0.00 -0.080 Cl BRANCH 10 15 ATOM 15 C LIG 1 -4.562 -1.259 0.837 0.00 0.00 +0.102 C ATOM 16 C LIG 1 -5.366 -2.045 1.877 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -3.774 -2.200 -0.073 0.00 0.00 +0.032 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -0.980 5.175 1.902 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -0.810 3.904 1.287 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.407 0.173 -0.447 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.046 -0.239 -0.520 0.00 0.00 -0.030 A ATOM 22 C LIG 1 1.712 -0.697 0.624 0.00 0.00 +0.007 A ATOM 23 C LIG 1 3.060 -1.079 0.572 0.00 0.00 +0.028 A ATOM 24 C LIG 1 3.774 -1.002 -0.627 0.00 0.00 +0.066 A ATOM 25 C LIG 1 3.098 -0.553 -1.777 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.753 -0.171 -1.723 0.00 0.00 +0.007 A BRANCH 24 27 ATOM 27 N LIG 1 5.152 -1.378 -0.744 0.00 0.00 -0.236 N ATOM 28 C LIG 1 6.112 -1.671 0.222 0.00 0.00 +0.042 A ATOM 29 C LIG 1 5.966 -1.537 1.693 0.00 0.00 +0.066 C ATOM 30 C LIG 1 7.244 -2.067 -0.463 0.00 0.00 +0.057 A ATOM 31 C LIG 1 6.941 -1.936 -1.832 0.00 0.00 +0.166 A ATOM 32 N LIG 1 5.688 -1.485 -1.995 0.00 0.00 -0.162 NA BRANCH 31 33 ATOM 33 C LIG 1 7.859 -2.223 -2.990 0.00 0.00 +0.436 C ATOM 34 F LIG 1 7.349 -3.149 -3.845 0.00 0.00 -0.164 F ATOM 35 F LIG 1 9.060 -2.712 -2.571 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.135 -1.112 -3.723 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8