REMARK Name = BDB040320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.646 -1.637 -1.111 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.957 -2.123 0.182 0.00 0.00 +0.017 A ATOM 3 C LIG 1 3.066 -1.980 1.264 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.857 -1.336 1.013 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.721 -1.042 1.938 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.240 -0.347 1.091 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.229 -0.234 -0.221 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.276 0.254 -1.216 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.558 -0.858 -0.257 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.421 -0.991 -1.329 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.482 0.129 1.594 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.373 0.859 0.790 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -3.623 1.348 1.247 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -3.950 1.050 2.580 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.086 0.334 3.406 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.860 -0.117 2.918 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -4.608 2.188 0.258 0.00 0.00 +0.045 C ATOM 18 C LIG 1 -5.555 3.269 0.887 0.00 0.00 +0.090 C ATOM 19 C LIG 1 -4.461 4.322 0.636 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -4.898 5.532 0.222 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -3.623 4.550 1.673 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -3.911 3.401 -0.469 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 -5.318 1.224 -0.715 0.00 0.00 +0.244 C ATOM 24 F LIG 1 -5.866 1.969 -1.725 0.00 0.00 -0.236 F BRANCH 23 25 ATOM 25 C LIG 1 -6.393 0.390 -0.102 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -7.217 -0.437 -0.824 0.00 0.00 -0.318 N ATOM 27 C LIG 1 -7.211 -0.650 -2.246 0.00 0.00 +0.151 C ATOM 28 C LIG 1 -8.067 -1.006 0.071 0.00 0.00 +0.224 A ATOM 29 N LIG 1 -7.796 -0.562 1.275 0.00 0.00 -0.138 NA ATOM 30 N LIG 1 -6.751 0.322 1.166 0.00 0.00 -0.132 NA ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 31 ATOM 31 C LIG 1 3.394 -2.505 2.635 0.00 0.00 +0.418 C ATOM 32 F LIG 1 2.522 -3.471 3.036 0.00 0.00 -0.166 F ATOM 33 F LIG 1 4.635 -3.052 2.732 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.333 -1.533 3.587 0.00 0.00 -0.166 F ENDBRANCH 3 31 BRANCH 1 35 ATOM 35 C LIG 1 4.633 -1.801 -2.246 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 5.310 -0.561 -2.621 0.00 0.00 -0.312 NA ATOM 37 H LIG 1 4.609 0.147 -2.837 0.00 0.00 +0.122 HD BRANCH 36 38 ATOM 38 C LIG 1 6.232 -0.026 -1.618 0.00 0.00 +0.084 C BRANCH 38 40 ATOM 39 C LIG 1 8.290 -1.176 -2.586 0.00 0.00 +0.008 C ATOM 40 C LIG 1 7.466 -0.903 -1.326 0.00 0.00 -0.003 C ATOM 41 C LIG 1 8.343 -0.226 -0.269 0.00 0.00 +0.008 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 9