REMARK Name = BDB040221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.021 1.134 -1.448 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.569 -0.074 -1.007 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.066 -1.020 -0.430 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.998 -0.044 -1.343 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.962 -1.007 -1.107 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.278 -0.734 -1.503 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.575 0.503 -2.126 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.581 1.472 -2.363 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -2.285 1.171 -1.952 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -1.040 1.991 -2.041 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.715 1.004 -0.795 0.00 0.00 -0.039 A ATOM 12 C LIG 1 2.344 0.652 -0.909 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.341 1.532 -1.355 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.730 2.825 -1.723 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.064 3.218 -1.641 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.032 2.322 -1.190 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.854 -0.090 -0.293 0.00 0.00 +0.013 C ATOM 18 C LIG 1 5.168 -1.177 -1.373 0.00 0.00 +0.087 C ATOM 19 C LIG 1 4.509 -2.257 -0.498 0.00 0.00 +0.251 C ATOM 20 F LIG 1 5.288 -3.324 -0.205 0.00 0.00 -0.206 F ATOM 21 F LIG 1 3.348 -2.758 -0.984 0.00 0.00 -0.206 F ATOM 22 C LIG 1 4.347 -1.238 0.643 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 6.087 0.655 0.279 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 6.930 0.440 3.285 0.00 0.00 +0.151 C ATOM 25 N LIG 1 7.532 -0.250 2.177 0.00 0.00 -0.320 N ATOM 26 C LIG 1 7.177 -0.189 0.852 0.00 0.00 +0.134 A ATOM 27 N LIG 1 7.987 -0.973 0.170 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 8.873 -1.550 1.047 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 8.593 -1.101 2.248 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -3.903 2.795 -3.004 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -3.082 3.077 -4.054 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.757 3.832 -2.135 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -5.172 2.877 -3.482 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -5.381 -1.733 -1.237 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 -6.228 -1.360 -0.107 0.00 0.00 -0.311 NA ATOM 36 H LIG 1 -6.476 -0.376 -0.170 0.00 0.00 +0.122 HD BRANCH 35 37 ATOM 37 C LIG 1 -5.596 -1.631 1.183 0.00 0.00 +0.087 C BRANCH 37 38 ATOM 38 C LIG 1 -6.547 -1.218 2.294 0.00 0.00 -0.020 C ATOM 39 C LIG 1 -6.765 -2.201 3.432 0.00 0.00 +0.008 C ATOM 40 C LIG 1 -7.866 -1.954 2.444 0.00 0.00 +0.008 C ATOM 41 C LIG 1 -6.513 0.251 2.647 0.00 0.00 +0.012 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9