REMARK Name = BDB050407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.124 -0.456 1.990 0.00 0.00 +0.080 A ATOM 2 N LIG 1 -1.586 0.295 3.013 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -1.781 -0.396 4.181 0.00 0.00 +0.200 A ATOM 4 N LIG 1 -2.384 -1.540 3.974 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -2.601 -1.600 2.614 0.00 0.00 +0.097 A ENDROOT BRANCH 1 7 ATOM 6 CA LIG 1 -1.703 -0.946 -0.550 0.00 0.00 +0.135 A ATOM 7 C LIG 1 -2.115 -0.099 0.468 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -2.511 1.145 -0.115 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -2.333 1.024 -1.493 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -2.608 2.060 -2.395 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -3.112 3.251 -1.869 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -3.351 3.396 -0.506 0.00 0.00 +0.021 A ATOM 13 CL LIG 1 -3.465 4.558 -2.934 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -3.068 2.346 0.377 0.00 0.00 +0.012 A ATOM 15 N LIG 1 -1.882 -0.251 -1.726 0.00 0.00 -0.348 N ATOM 16 H LIG 1 -1.657 -0.637 -2.634 0.00 0.00 +0.166 HD BRANCH 6 18 ATOM 17 O LIG 1 -0.615 -2.860 0.419 0.00 0.00 -0.243 OA ATOM 18 C LIG 1 -1.097 -2.247 -0.519 0.00 0.00 +0.354 C BRANCH 18 19 ATOM 19 OXT LIG 1 -1.058 -2.780 -1.762 0.00 0.00 -0.476 OA ATOM 20 HXT LIG 1 -0.640 -3.651 -1.593 0.00 0.00 +0.295 HD ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 1 7 BRANCH 5 21 ATOM 21 C LIG 1 -3.330 -2.708 2.020 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -3.023 -4.019 2.416 0.00 0.00 +0.013 A ATOM 23 C LIG 1 -3.708 -5.104 1.867 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -4.710 -4.877 0.931 0.00 0.00 +0.123 A ATOM 25 F LIG 1 -5.366 -5.917 0.400 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -5.044 -3.586 0.540 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -4.359 -2.499 1.089 0.00 0.00 +0.013 A ENDBRANCH 5 21 BRANCH 2 28 ATOM 28 C LIG 1 -0.752 1.489 2.927 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 C LIG 1 0.425 1.349 1.990 0.00 0.00 -0.027 A ATOM 30 C LIG 1 1.288 0.246 2.054 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.367 0.139 1.173 0.00 0.00 +0.046 A ATOM 32 C LIG 1 2.616 1.131 0.224 0.00 0.00 +0.121 A ATOM 33 C LIG 1 1.778 2.244 0.169 0.00 0.00 +0.046 A ATOM 34 C LIG 1 0.695 2.353 1.049 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 3.697 0.895 -0.578 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 3.973 1.853 -1.597 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 5.144 1.365 -2.415 0.00 0.00 -0.005 A ATOM 38 C LIG 1 6.254 2.190 -2.645 0.00 0.00 +0.045 A ATOM 39 C LIG 1 7.318 1.730 -3.420 0.00 0.00 +0.126 A ATOM 40 F LIG 1 8.371 2.532 -3.628 0.00 0.00 -0.205 F ATOM 41 C LIG 1 7.306 0.461 -3.980 0.00 0.00 +0.076 A ATOM 42 C LIG 1 6.206 -0.353 -3.757 0.00 0.00 +0.126 A ATOM 43 F LIG 1 6.175 -1.580 -4.295 0.00 0.00 -0.205 F ATOM 44 C LIG 1 5.130 0.083 -2.987 0.00 0.00 +0.045 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9