REMARK Name = BDB007337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.146 -0.889 0.354 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.742 0.054 -0.717 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -4.242 -0.078 -0.889 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -4.531 -0.365 -2.225 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.816 -0.526 -2.698 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -6.850 -0.403 -1.771 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.585 -0.139 -0.416 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -8.481 -0.591 -2.291 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.358 -0.488 -2.950 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.291 -0.717 -3.931 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -5.270 0.018 0.036 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.244 -0.309 -2.145 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.082 -0.420 -2.506 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -2.149 1.457 -0.372 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -1.055 1.148 0.678 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.807 -0.324 0.617 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.228 -0.499 -0.219 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -3.158 2.536 -0.007 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -3.754 3.268 -1.051 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -3.409 2.987 -2.318 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -4.707 4.255 -0.799 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -5.435 5.124 -2.095 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -5.087 4.534 0.510 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -4.515 3.817 1.561 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -3.563 2.823 1.306 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 0.246 1.936 0.432 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.386 1.218 0.729 0.00 0.00 -0.314 N ATOM 28 H LIG 1 1.235 0.342 1.224 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 0.257 3.106 0.064 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.699 1.824 0.731 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 C LIG 1 3.788 0.783 0.487 0.00 0.00 +0.034 C BRANCH 31 32 ATOM 32 C LIG 1 5.172 1.442 0.457 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 N LIG 1 6.261 0.470 0.275 0.00 0.00 -0.302 NA ATOM 34 C LIG 1 7.570 1.095 0.483 0.00 0.00 +0.084 C ATOM 35 C LIG 1 8.668 0.027 0.562 0.00 0.00 +0.015 C ATOM 36 C LIG 1 8.463 -1.128 -0.420 0.00 0.00 +0.002 C ATOM 37 C LIG 1 7.542 -0.715 -1.558 0.00 0.00 +0.015 C ATOM 38 C LIG 1 6.189 -0.212 -1.031 0.00 0.00 +0.084 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 39 ATOM 39 C LIG 1 -2.099 -2.384 -0.029 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -1.827 -4.821 0.478 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -1.779 -3.408 1.100 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -0.382 -3.201 1.703 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.829 -3.342 2.222 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 8