REMARK Name = BDB050414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.387 -0.333 0.826 0.00 0.00 +0.080 A ATOM 2 N LIG 1 -1.403 -0.059 1.750 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -1.131 -1.222 2.424 0.00 0.00 +0.200 A ATOM 4 N LIG 1 -1.848 -2.224 1.974 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -2.623 -1.692 0.972 0.00 0.00 +0.097 A ENDROOT BRANCH 1 7 ATOM 6 CA LIG 1 -3.306 0.395 -1.511 0.00 0.00 +0.135 A ATOM 7 C LIG 1 -3.054 0.665 -0.176 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -3.523 1.985 0.108 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -4.047 2.493 -1.081 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -4.597 3.778 -1.185 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -4.640 4.555 -0.025 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.166 4.069 1.189 0.00 0.00 +0.021 A ATOM 13 CL LIG 1 -5.314 6.138 -0.098 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -3.615 2.783 1.270 0.00 0.00 +0.012 A ATOM 15 N LIG 1 -3.905 1.517 -2.038 0.00 0.00 -0.348 N ATOM 16 H LIG 1 -4.140 1.636 -3.015 0.00 0.00 +0.166 HD BRANCH 6 18 ATOM 17 O LIG 1 -1.752 -1.132 -2.443 0.00 0.00 -0.243 OA ATOM 18 C LIG 1 -2.893 -0.714 -2.330 0.00 0.00 +0.354 C BRANCH 18 19 ATOM 19 OXT LIG 1 -3.934 -1.206 -3.041 0.00 0.00 -0.476 OA ATOM 20 HXT LIG 1 -4.793 -0.969 -2.644 0.00 0.00 +0.295 HD ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 1 7 BRANCH 5 21 ATOM 21 C LIG 1 -3.629 -2.488 0.297 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -3.248 -3.658 -0.373 0.00 0.00 +0.013 A ATOM 23 C LIG 1 -4.206 -4.436 -1.027 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -5.540 -4.049 -0.995 0.00 0.00 +0.123 A ATOM 25 F LIG 1 -6.460 -4.793 -1.623 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -5.939 -2.901 -0.318 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -4.983 -2.120 0.333 0.00 0.00 +0.013 A ENDBRANCH 5 21 BRANCH 2 28 ATOM 28 C LIG 1 -0.595 1.146 1.864 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 C LIG 1 0.842 0.915 1.456 0.00 0.00 -0.027 A ATOM 30 C LIG 1 1.887 1.182 2.349 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.214 0.976 1.964 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.523 0.503 0.687 0.00 0.00 +0.121 A ATOM 33 C LIG 1 2.490 0.245 -0.211 0.00 0.00 +0.046 A ATOM 34 C LIG 1 1.159 0.454 0.169 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.860 0.343 0.448 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 5.229 -0.197 -0.818 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 6.736 -0.300 -0.853 0.00 0.00 -0.009 A ATOM 38 C LIG 1 7.518 0.859 -0.978 0.00 0.00 +0.028 A ATOM 39 C LIG 1 8.915 0.779 -0.997 0.00 0.00 +0.060 A ATOM 40 CL LIG 1 9.802 2.253 -1.159 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 9.542 -0.466 -0.887 0.00 0.00 +0.059 A ATOM 42 CL LIG 1 11.261 -0.644 -0.905 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 8.769 -1.623 -0.754 0.00 0.00 +0.022 A ATOM 44 C LIG 1 7.375 -1.541 -0.734 0.00 0.00 +0.008 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9