REMARK Name = BDB030921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.217 0.923 -0.096 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -3.322 -0.334 -0.786 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -2.102 -1.057 -0.929 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -0.888 -0.636 -0.368 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.112 -1.613 -0.668 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.484 -2.570 -1.454 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -0.850 0.567 0.349 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -1.800 -2.225 -1.604 0.00 0.00 -0.360 N ATOM 9 H LIG 1 -2.440 -2.751 -2.177 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -2.005 1.336 0.465 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.521 -1.623 -0.313 0.00 0.00 +0.090 A ATOM 12 C LIG 1 2.095 -2.614 0.448 0.00 0.00 +0.099 A ATOM 13 C LIG 1 3.440 -2.445 0.675 0.00 0.00 +0.129 A ATOM 14 N LIG 1 4.157 -1.401 0.216 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 3.512 -0.484 -0.508 0.00 0.00 +0.216 A ATOM 16 N LIG 1 2.209 -0.557 -0.783 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 1.364 -3.782 0.996 0.00 0.00 +0.421 C ATOM 18 F LIG 1 1.026 -4.695 0.043 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.101 -4.482 1.909 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.213 -3.460 1.645 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 4.162 0.615 -1.024 0.00 0.00 -0.309 N ATOM 22 H LIG 1 3.436 1.263 -1.313 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 5.282 1.235 -0.317 0.00 0.00 +0.087 C ATOM 24 C LIG 1 6.590 0.416 -0.415 0.00 0.00 +0.103 C ATOM 25 N LIG 1 7.657 1.034 0.380 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 8.525 0.514 0.254 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 7.326 1.104 1.806 0.00 0.00 +0.081 C ATOM 28 C LIG 1 5.839 0.942 2.142 0.00 0.00 +0.017 C ATOM 29 C LIG 1 4.940 1.645 1.128 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 2 30 ATOM 30 C LIG 1 -4.683 -0.807 -1.283 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -5.665 -1.147 -0.155 0.00 0.00 +0.168 C ATOM 32 O LIG 1 -6.737 -1.902 -0.750 0.00 0.00 -0.379 OA ATOM 33 C LIG 1 -6.319 -2.310 -2.059 0.00 0.00 +0.160 C ATOM 34 C LIG 1 -4.824 -2.076 -2.109 0.00 0.00 +0.038 C ENDBRANCH 2 30 BRANCH 1 36 ATOM 35 C LIG 1 -4.514 2.955 0.629 0.00 0.00 +0.404 C ATOM 36 N LIG 1 -4.355 1.760 -0.014 0.00 0.00 -0.251 N ATOM 37 H LIG 1 -5.192 1.501 -0.510 0.00 0.00 +0.158 HD ATOM 38 O LIG 1 -3.713 3.566 1.318 0.00 0.00 -0.226 OA BRANCH 35 40 ATOM 39 C LIG 1 -6.104 4.636 0.996 0.00 0.00 +0.282 C ATOM 40 O LIG 1 -5.780 3.389 0.379 0.00 0.00 -0.453 OA ENDBRANCH 35 40 ENDBRANCH 1 36 TORSDOF 7