REMARK Name = BDB030829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.597 -1.211 4.175 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.384 -0.686 3.069 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.736 -0.085 1.954 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.504 0.403 0.886 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.835 0.882 -0.264 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.435 0.928 -0.359 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.298 0.520 0.750 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.991 0.394 0.968 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -4.682 1.124 -0.014 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -4.151 1.950 -0.286 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -6.115 1.465 0.090 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -7.038 0.230 0.018 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -6.590 -0.902 0.931 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -5.951 -0.430 2.124 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -7.121 -0.244 -1.258 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -8.306 0.602 0.360 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -4.573 -0.286 1.983 0.00 0.00 +0.207 A ATOM 18 C LIG 1 -0.338 0.005 1.884 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -3.757 -0.883 3.095 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -4.329 -1.507 3.991 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -6.418 2.441 -1.029 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -7.471 3.509 -0.858 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -6.019 3.893 -0.910 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 0.156 1.463 -1.519 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.508 1.627 -2.270 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.452 1.244 -2.060 0.00 0.00 +0.147 A ATOM 27 C LIG 1 1.877 2.028 -3.123 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 0.896 3.229 -3.864 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.148 1.785 -3.580 0.00 0.00 +0.137 A ATOM 30 N LIG 1 3.961 0.847 -3.058 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 3.491 0.120 -2.031 0.00 0.00 +0.220 A ATOM 32 N LIG 1 2.261 0.306 -1.523 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 4.319 -0.836 -1.462 0.00 0.00 -0.297 N ATOM 34 C LIG 1 5.416 -1.304 -2.316 0.00 0.00 +0.123 C ATOM 35 C LIG 1 6.043 -2.612 -1.772 0.00 0.00 +0.103 C ATOM 36 N LIG 1 6.116 -2.716 -0.298 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 4.737 -2.594 0.251 0.00 0.00 +0.103 C ATOM 38 C LIG 1 3.684 -1.840 -0.609 0.00 0.00 +0.123 C BRANCH 36 39 ATOM 39 C LIG 1 6.993 -1.690 0.309 0.00 0.00 +0.099 C BRANCH 39 40 ATOM 40 C LIG 1 8.471 -1.832 -0.079 0.00 0.00 +0.134 C BRANCH 40 41 ATOM 41 C LIG 1 9.294 -0.883 0.682 0.00 0.00 +0.064 C ATOM 42 N LIG 1 9.946 -0.132 1.280 0.00 0.00 -0.197 NA ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 7