REMARK Name = BDB064997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.420 -1.196 0.555 0.00 0.00 +0.070 A ATOM 2 C LIG 1 2.192 -0.067 0.183 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.472 1.050 -0.285 0.00 0.00 +0.108 A ATOM 4 C LIG 1 2.189 2.184 -0.671 0.00 0.00 +0.149 A ATOM 5 C LIG 1 3.579 2.257 -0.615 0.00 0.00 +0.040 A ATOM 6 C LIG 1 4.297 1.164 -0.164 0.00 0.00 +0.004 A ATOM 7 F LIG 1 1.530 3.266 -1.123 0.00 0.00 -0.203 F ATOM 8 N LIG 1 0.126 1.056 -0.376 0.00 0.00 -0.244 NA ATOM 9 C LIG 1 -0.598 -0.026 -0.011 0.00 0.00 +0.073 A ATOM 10 C LIG 1 3.612 0.014 0.229 0.00 0.00 +0.011 A ATOM 11 C LIG 1 0.023 -1.170 0.454 0.00 0.00 +0.044 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -2.064 0.108 -0.154 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -2.968 -0.596 0.664 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.349 -0.451 0.501 0.00 0.00 +0.019 A ATOM 15 BR LIG 1 -5.528 -1.418 1.621 0.00 0.00 -0.050 Br ATOM 16 C LIG 1 -4.867 0.399 -0.471 0.00 0.00 +0.015 A ATOM 17 C LIG 1 -3.995 1.114 -1.285 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -2.613 0.971 -1.124 0.00 0.00 +0.010 A ENDBRANCH 9 12 BRANCH 1 20 ATOM 19 O LIG 1 3.096 -2.526 1.699 0.00 0.00 -0.245 OA ATOM 20 C LIG 1 2.051 -2.433 1.088 0.00 0.00 +0.338 C BRANCH 20 21 ATOM 21 O LIG 1 1.320 -3.528 0.804 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 1.840 -4.268 1.184 0.00 0.00 +0.295 HD ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 3