REMARK Name = BDB051941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.187 2.791 0.992 0.00 0.00 +0.038 C ATOM 2 C LIG 1 -0.264 4.280 1.207 0.00 0.00 +0.122 C ATOM 3 N LIG 1 0.585 5.069 0.303 0.00 0.00 -0.306 NA ATOM 4 H LIG 1 0.658 6.021 0.659 0.00 0.00 +0.122 HD ATOM 5 C LIG 1 1.933 4.469 0.224 0.00 0.00 +0.162 C ATOM 6 C LIG 1 1.949 2.997 -0.256 0.00 0.00 +0.287 C ATOM 7 F LIG 1 3.183 2.483 0.013 0.00 0.00 -0.199 F ATOM 8 F LIG 1 1.834 2.984 -1.618 0.00 0.00 -0.199 F ATOM 9 C LIG 1 0.845 2.174 0.372 0.00 0.00 +0.038 C ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 1.015 0.709 0.302 0.00 0.00 -0.016 A ATOM 11 C LIG 1 1.057 -0.059 1.474 0.00 0.00 +0.008 A ATOM 12 C LIG 1 1.291 -1.437 1.419 0.00 0.00 +0.004 A ATOM 13 C LIG 1 1.492 -2.073 0.191 0.00 0.00 -0.047 A ATOM 14 C LIG 1 1.437 -1.311 -0.982 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.208 0.067 -0.927 0.00 0.00 +0.008 A BRANCH 13 16 ATOM 16 C LIG 1 1.797 -3.548 0.128 0.00 0.00 +0.038 C BRANCH 16 17 ATOM 17 C LIG 1 3.153 -3.957 0.725 0.00 0.00 +0.046 C BRANCH 17 18 ATOM 18 C LIG 1 4.341 -3.219 0.100 0.00 0.00 +0.229 C BRANCH 18 19 ATOM 19 O LIG 1 4.568 -2.024 0.847 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 5.360 -1.046 0.307 0.00 0.00 +0.177 A ATOM 21 C LIG 1 5.406 0.176 1.001 0.00 0.00 +0.120 A ATOM 22 CL LIG 1 4.540 0.401 2.484 0.00 0.00 -0.077 Cl ATOM 23 C LIG 1 6.177 1.236 0.512 0.00 0.00 +0.145 A ATOM 24 F LIG 1 6.228 2.406 1.168 0.00 0.00 -0.204 F ATOM 25 C LIG 1 6.918 1.103 -0.657 0.00 0.00 +0.043 A ATOM 26 C LIG 1 6.899 -0.108 -1.340 0.00 0.00 +0.045 A ATOM 27 C LIG 1 6.131 -1.170 -0.856 0.00 0.00 +0.166 A ATOM 28 F LIG 1 6.183 -2.320 -1.544 0.00 0.00 -0.202 F ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 10 BRANCH 1 30 ATOM 29 N LIG 1 -2.282 1.521 0.736 0.00 0.00 -0.290 N ATOM 30 C LIG 1 -1.335 2.061 1.600 0.00 0.00 +0.245 C ATOM 31 O LIG 1 -1.404 2.014 2.828 0.00 0.00 -0.270 OA BRANCH 29 32 ATOM 32 C LIG 1 -2.265 1.700 -0.701 0.00 0.00 +0.077 C ATOM 33 C LIG 1 -3.502 2.055 -1.491 0.00 0.00 +0.024 C ATOM 34 C LIG 1 -2.399 3.054 -1.350 0.00 0.00 +0.024 C ENDBRANCH 29 32 BRANCH 29 35 ATOM 35 C LIG 1 -3.397 0.766 1.324 0.00 0.00 +0.143 C BRANCH 35 39 ATOM 36 C LIG 1 -5.156 -2.258 -0.315 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -4.979 -1.004 0.314 0.00 0.00 -0.004 A ATOM 38 C LIG 1 -6.173 -0.120 0.584 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -3.674 -0.577 0.666 0.00 0.00 -0.024 A ATOM 40 C LIG 1 -2.594 -1.450 0.449 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -2.779 -2.689 -0.153 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -4.053 -3.088 -0.543 0.00 0.00 +0.046 A BRANCH 36 44 ATOM 43 C LIG 1 -6.662 -3.835 -1.297 0.00 0.00 +0.277 C ATOM 44 O LIG 1 -6.442 -2.579 -0.670 0.00 0.00 -0.495 OA ENDBRANCH 36 44 ENDBRANCH 35 39 ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 11