REMARK Name = BDB030969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.177 -2.235 0.726 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.088 -3.584 0.770 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.253 -3.955 0.139 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.075 -3.096 -0.495 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.716 -1.810 -0.514 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.616 -1.348 0.084 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.543 0.909 0.226 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.332 0.415 1.530 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 5.504 0.845 2.966 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 3.225 -0.415 1.771 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.327 -0.770 0.765 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.340 -1.625 1.351 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.638 -1.725 2.696 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.545 -0.267 -0.533 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.785 -1.014 2.930 0.00 0.00 -0.359 N ATOM 16 H LIG 1 3.242 -0.918 3.828 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.647 0.564 -0.787 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.074 2.335 -1.157 0.00 0.00 +0.404 C ATOM 19 N LIG 1 5.660 1.740 -0.001 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.255 1.936 0.794 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.559 2.277 -2.262 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 7.756 3.721 -2.010 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.205 3.040 -0.881 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 0.775 -4.595 1.428 0.00 0.00 +0.421 C ATOM 25 F LIG 1 0.679 -4.571 2.787 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.452 -5.874 1.075 0.00 0.00 -0.166 F ATOM 27 F LIG 1 2.098 -4.472 1.136 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.561 -0.955 -1.201 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -3.466 -1.421 -1.224 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -2.643 0.418 -0.696 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -3.471 0.485 0.613 0.00 0.00 +0.103 C ATOM 32 N LIG 1 -4.873 0.087 0.390 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -5.374 0.136 1.277 0.00 0.00 +0.123 HD ATOM 34 C LIG 1 -5.506 0.947 -0.631 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -6.226 2.194 -0.175 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -7.013 1.008 -0.653 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -4.787 0.975 -1.965 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -3.303 1.300 -1.774 0.00 0.00 +0.025 C ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 6