REMARK Name = BDB040621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.474 -1.673 -0.426 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -1.085 -0.808 -1.344 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -2.414 -0.395 -1.175 0.00 0.00 +0.048 A ATOM 4 CL LIG 1 -3.056 0.663 -2.383 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.169 -0.834 -0.075 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.538 -1.700 0.830 0.00 0.00 +0.129 A ATOM 7 F LIG 1 -3.215 -2.164 1.891 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -1.216 -2.113 0.671 0.00 0.00 +0.044 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.611 -0.440 0.198 0.00 0.00 +0.110 C ATOM 10 C LIG 1 -4.826 1.069 0.257 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -4.004 1.850 0.734 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -6.045 1.531 -0.178 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -6.182 2.530 -0.116 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -7.165 0.794 -0.470 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -8.250 1.338 -0.658 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -7.009 -0.706 -0.452 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -5.581 -1.114 -0.779 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 0.966 -2.075 -0.601 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.479 -0.149 -0.981 0.00 0.00 +0.228 C ATOM 20 N LIG 1 1.839 -1.028 -0.131 0.00 0.00 -0.310 N ATOM 21 H LIG 1 2.047 -0.982 0.864 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.346 -0.222 -2.202 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 3.296 0.966 -0.299 0.00 0.00 +0.117 C ATOM 24 C LIG 1 4.030 1.802 -1.361 0.00 0.00 +0.030 C ATOM 25 C LIG 1 2.338 1.890 0.473 0.00 0.00 +0.030 C BRANCH 23 29 ATOM 26 C LIG 1 7.650 -0.444 1.362 0.00 0.00 +0.088 C ATOM 27 C LIG 1 6.184 -0.318 1.395 0.00 0.00 +0.122 A ATOM 28 O LIG 1 5.591 0.347 0.361 0.00 0.00 -0.444 OA ATOM 29 C LIG 1 4.254 0.309 0.656 0.00 0.00 +0.210 A ATOM 30 N LIG 1 3.969 -0.327 1.782 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 5.194 -0.724 2.256 0.00 0.00 +0.155 A ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5