REMARK Name = BDB008072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.081 0.620 0.946 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.293 2.090 0.850 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.451 2.647 0.177 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.381 4.034 0.294 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.334 4.904 -0.254 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.405 4.335 -0.945 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.521 2.958 -1.081 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -4.604 5.362 -1.635 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.257 4.319 1.017 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.047 5.252 1.270 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -2.554 2.108 -0.526 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 0.413 3.174 1.387 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 1.602 3.296 2.188 0.00 0.00 +0.354 C ATOM 14 O LIG 1 2.118 4.338 2.561 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 2.134 2.112 2.536 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 2.893 2.379 3.096 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -1.048 -1.498 0.327 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -0.114 -1.715 -0.015 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -1.136 -0.343 1.086 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -2.071 -0.115 1.850 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -1.566 -3.651 -0.684 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.008 -2.611 0.363 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -2.013 -3.278 1.746 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -3.424 -2.139 -0.005 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 1.008 0.250 -0.151 0.00 0.00 -0.284 N ATOM 26 C LIG 1 0.643 0.480 -1.470 0.00 0.00 +0.329 C ATOM 27 O LIG 1 1.404 0.480 -2.429 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 2.434 0.157 0.161 0.00 0.00 +0.149 C BRANCH 28 29 ATOM 29 C LIG 1 3.164 -0.940 -0.566 0.00 0.00 +0.046 A ATOM 30 C LIG 1 4.367 -0.674 -1.228 0.00 0.00 +0.166 A ATOM 31 F LIG 1 4.887 0.562 -1.193 0.00 0.00 -0.202 F ATOM 32 C LIG 1 5.051 -1.682 -1.909 0.00 0.00 +0.162 A ATOM 33 F LIG 1 6.205 -1.405 -2.531 0.00 0.00 -0.202 F ATOM 34 C LIG 1 4.560 -2.980 -1.938 0.00 0.00 +0.082 A ATOM 35 C LIG 1 3.378 -3.258 -1.266 0.00 0.00 +0.162 A ATOM 36 F LIG 1 2.900 -4.510 -1.268 0.00 0.00 -0.202 F ATOM 37 C LIG 1 2.693 -2.254 -0.581 0.00 0.00 +0.166 A ATOM 38 F LIG 1 1.566 -2.565 0.078 0.00 0.00 -0.202 F ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 8