REMARK Name = BDB040659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.651 3.414 -1.064 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.396 2.240 -0.865 0.00 0.00 +0.310 C ATOM 3 N LIG 1 -2.763 1.477 0.200 0.00 0.00 -0.215 N ATOM 4 C LIG 1 -2.047 0.312 0.212 0.00 0.00 +0.252 C ATOM 5 O LIG 1 -2.035 -0.502 1.127 0.00 0.00 -0.272 OA ATOM 6 C LIG 1 -1.249 0.228 -1.089 0.00 0.00 +0.141 C ATOM 7 C LIG 1 0.234 0.064 -0.918 0.00 0.00 -0.009 A ATOM 8 C LIG 1 0.724 -0.847 -1.859 0.00 0.00 -0.008 A ATOM 9 C LIG 1 2.077 -1.147 -1.934 0.00 0.00 +0.015 A ATOM 10 C LIG 1 2.961 -0.538 -1.030 0.00 0.00 -0.015 A ATOM 11 C LIG 1 2.456 0.382 -0.088 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -0.381 -1.354 -2.737 0.00 0.00 +0.199 C ATOM 13 F LIG 1 -0.430 -0.702 -3.929 0.00 0.00 -0.240 F ATOM 14 C LIG 1 1.093 0.695 -0.032 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -1.632 -1.000 -1.927 0.00 0.00 +0.082 C ATOM 16 N LIG 1 -1.596 1.482 -1.693 0.00 0.00 -0.281 N ATOM 17 H LIG 1 -1.110 1.909 -2.471 0.00 0.00 +0.152 HD ENDROOT BRANCH 10 18 ATOM 18 C LIG 1 4.379 -0.853 -1.079 0.00 0.00 +0.020 A ATOM 19 C LIG 1 5.243 -0.811 -0.006 0.00 0.00 +0.117 A ATOM 20 N LIG 1 6.472 -1.181 -0.481 0.00 0.00 -0.265 N ATOM 21 N LIG 1 6.460 -1.511 -1.782 0.00 0.00 -0.179 NA ATOM 22 C LIG 1 5.194 -1.296 -2.147 0.00 0.00 +0.142 A BRANCH 20 23 ATOM 23 C LIG 1 7.660 -1.295 0.377 0.00 0.00 +0.135 C ATOM 24 C LIG 1 9.005 -1.387 -0.382 0.00 0.00 +0.113 C ATOM 25 N LIG 1 9.556 -0.451 0.630 0.00 0.00 -0.291 NA ATOM 26 C LIG 1 8.192 0.082 0.845 0.00 0.00 +0.113 C BRANCH 25 27 ATOM 27 C LIG 1 10.598 0.431 0.081 0.00 0.00 +0.108 C ATOM 28 C LIG 1 10.800 1.651 0.993 0.00 0.00 +0.181 C ATOM 29 O LIG 1 10.114 2.518 0.048 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.145 1.469 -0.955 0.00 0.00 +0.181 C ENDBRANCH 25 27 ENDBRANCH 20 23 ENDBRANCH 10 18 BRANCH 3 31 ATOM 31 C LIG 1 -3.575 1.933 1.302 0.00 0.00 +0.213 C BRANCH 31 32 ATOM 32 C LIG 1 -5.071 1.918 0.961 0.00 0.00 +0.235 C ATOM 33 N LIG 1 -5.952 1.057 1.629 0.00 0.00 -0.276 N ATOM 34 O LIG 1 -5.500 2.702 0.108 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -5.568 -0.322 2.223 0.00 0.00 +0.179 C ATOM 36 C LIG 1 -6.564 -0.956 3.231 0.00 0.00 +0.197 C ATOM 37 O LIG 1 -5.541 -1.082 4.240 0.00 0.00 -0.375 OA ATOM 38 C LIG 1 -4.647 -0.262 3.462 0.00 0.00 +0.197 C BRANCH 35 39 ATOM 39 C LIG 1 -5.189 -1.365 1.178 0.00 0.00 +0.415 C ATOM 40 F LIG 1 -6.275 -1.977 0.652 0.00 0.00 -0.168 F ATOM 41 F LIG 1 -4.397 -2.336 1.684 0.00 0.00 -0.168 F ATOM 42 F LIG 1 -4.532 -0.798 0.137 0.00 0.00 -0.168 F ENDBRANCH 35 39 ENDBRANCH 33 35 BRANCH 33 43 ATOM 43 C LIG 1 -7.385 1.347 1.430 0.00 0.00 +0.164 C BRANCH 43 44 ATOM 44 C LIG 1 -8.060 0.468 0.406 0.00 0.00 +0.059 A ATOM 45 N LIG 1 -8.738 -0.611 0.879 0.00 0.00 -0.255 NA ATOM 46 C LIG 1 -9.318 -1.425 -0.039 0.00 0.00 +0.149 A ATOM 47 C LIG 1 -9.256 -1.205 -1.403 0.00 0.00 +0.141 A ATOM 48 F LIG 1 -9.861 -2.036 -2.260 0.00 0.00 -0.204 F ATOM 49 C LIG 1 -8.560 -0.105 -1.873 0.00 0.00 +0.042 A ATOM 50 C LIG 1 -7.949 0.748 -0.957 0.00 0.00 +0.028 A ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 31 32 ENDBRANCH 3 31 TORSDOF 9