REMARK Name = BDB050403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.435 -0.911 0.458 0.00 0.00 +0.080 A ATOM 2 N LIG 1 -1.425 -1.119 1.377 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -0.991 -2.410 1.234 0.00 0.00 +0.200 A ATOM 4 N LIG 1 -1.613 -3.029 0.261 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -2.523 -2.117 -0.227 0.00 0.00 +0.097 A ENDROOT BRANCH 1 7 ATOM 6 CA LIG 1 -3.817 1.212 1.202 0.00 0.00 +0.135 A ATOM 7 C LIG 1 -3.251 0.410 0.218 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -3.579 0.976 -1.059 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -4.332 2.124 -0.818 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -4.833 2.941 -1.840 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -4.537 2.580 -3.156 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -3.762 1.461 -3.440 0.00 0.00 +0.021 A ATOM 13 CL LIG 1 -5.130 3.552 -4.448 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -3.269 0.661 -2.401 0.00 0.00 +0.012 A ATOM 15 N LIG 1 -4.443 2.249 0.542 0.00 0.00 -0.348 N ATOM 16 H LIG 1 -4.954 2.980 1.020 0.00 0.00 +0.166 HD BRANCH 6 18 ATOM 17 O LIG 1 -3.458 0.182 3.343 0.00 0.00 -0.243 OA ATOM 18 C LIG 1 -3.906 1.064 2.628 0.00 0.00 +0.354 C BRANCH 18 19 ATOM 19 OXT LIG 1 -4.597 2.091 3.172 0.00 0.00 -0.476 OA ATOM 20 HXT LIG 1 -4.605 1.867 4.127 0.00 0.00 +0.295 HD ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 1 7 BRANCH 5 21 ATOM 21 C LIG 1 -3.472 -2.511 -1.254 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -3.014 -3.240 -2.363 0.00 0.00 +0.013 A ATOM 23 C LIG 1 -3.902 -3.640 -3.363 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -5.250 -3.322 -3.248 0.00 0.00 +0.123 A ATOM 25 F LIG 1 -6.103 -3.704 -4.207 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -5.728 -2.622 -2.146 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -4.841 -2.223 -1.144 0.00 0.00 +0.013 A ENDBRANCH 5 21 BRANCH 2 28 ATOM 28 C LIG 1 -0.754 -0.140 2.219 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 C LIG 1 0.690 0.068 1.820 0.00 0.00 -0.027 A ATOM 30 C LIG 1 1.011 0.662 0.592 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.346 0.856 0.230 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.380 0.465 1.082 0.00 0.00 +0.121 A ATOM 33 C LIG 1 3.067 -0.124 2.307 0.00 0.00 +0.046 A ATOM 34 C LIG 1 1.731 -0.320 2.674 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.637 0.714 0.604 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 5.739 0.312 1.422 0.00 0.00 +0.265 C BRANCH 36 37 ATOM 37 C LIG 1 7.072 0.628 0.770 0.00 0.00 +0.004 A ATOM 38 C LIG 1 8.285 0.343 1.423 0.00 0.00 +0.024 A ATOM 39 BR LIG 1 8.339 -0.450 3.151 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 9.513 0.633 0.817 0.00 0.00 +0.015 A ATOM 41 C LIG 1 9.550 1.212 -0.450 0.00 0.00 +0.001 A ATOM 42 C LIG 1 8.361 1.500 -1.112 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.134 1.211 -0.509 0.00 0.00 +0.008 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9