REMARK Name = BDB064121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.002 1.425 1.396 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.248 2.734 1.801 0.00 0.00 +0.135 A ATOM 3 F LIG 1 0.589 3.370 2.634 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.373 3.414 1.343 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.266 2.775 0.481 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.042 1.450 0.076 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -0.908 0.773 0.552 0.00 0.00 +0.020 A ENDROOT BRANCH 1 9 ATOM 8 O LIG 1 0.996 -0.473 2.294 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.175 0.675 1.891 0.00 0.00 +0.250 C ATOM 10 N LIG 1 2.437 1.267 1.877 0.00 0.00 -0.288 N ATOM 11 C LIG 1 2.836 2.289 0.899 0.00 0.00 +0.184 C ATOM 12 C LIG 1 3.812 1.690 -0.058 0.00 0.00 +0.151 A ATOM 13 N LIG 1 4.208 2.161 -1.220 0.00 0.00 -0.132 NA ATOM 14 N LIG 1 5.113 1.267 -1.750 0.00 0.00 -0.126 NA ATOM 15 C LIG 1 5.252 0.265 -0.904 0.00 0.00 +0.200 A ATOM 16 N LIG 1 4.467 0.506 0.186 0.00 0.00 -0.306 N ATOM 17 C LIG 1 4.257 -0.303 1.372 0.00 0.00 +0.144 C ATOM 18 C LIG 1 3.550 0.513 2.454 0.00 0.00 +0.130 C BRANCH 15 19 ATOM 19 C LIG 1 6.086 -0.874 -1.127 0.00 0.00 +0.175 A ATOM 20 O LIG 1 6.188 -1.925 -0.251 0.00 0.00 -0.439 OA ATOM 21 C LIG 1 7.061 -2.833 -0.776 0.00 0.00 +0.209 A ATOM 22 CL LIG 1 7.465 -4.299 0.025 0.00 0.00 -0.042 Cl ATOM 23 C LIG 1 7.517 -2.369 -1.985 0.00 0.00 +0.075 A ATOM 24 BR LIG 1 8.727 -3.171 -3.169 0.00 0.00 -0.045 Br ATOM 25 C LIG 1 6.903 -1.124 -2.218 0.00 0.00 +0.070 A ENDBRANCH 15 19 ENDBRANCH 1 9 BRANCH 6 26 ATOM 26 C LIG 1 -3.028 0.748 -0.830 0.00 0.00 +0.093 C BRANCH 26 27 ATOM 27 C LIG 1 -4.217 0.103 -0.125 0.00 0.00 +0.074 A ATOM 28 C LIG 1 -5.186 -0.671 -0.946 0.00 0.00 +0.011 A ATOM 29 C LIG 1 -6.263 -1.257 -0.284 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -7.216 -2.001 -0.991 0.00 0.00 +0.014 A ATOM 31 C LIG 1 -7.089 -2.158 -2.370 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -6.015 -1.571 -3.039 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.393 -1.082 1.171 0.00 0.00 +0.272 A ATOM 34 O LIG 1 -7.323 -1.581 1.794 0.00 0.00 -0.266 OA ATOM 35 N LIG 1 -5.419 -0.328 1.776 0.00 0.00 -0.242 N ATOM 36 H LIG 1 -5.484 -0.201 2.781 0.00 0.00 +0.192 HD ATOM 37 C LIG 1 -5.064 -0.828 -2.333 0.00 0.00 +0.010 A ATOM 38 N LIG 1 -4.356 0.253 1.160 0.00 0.00 -0.175 NA ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 4