REMARK Name = BDB020168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.334 -1.049 0.010 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.121 -2.173 -0.250 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.444 -2.222 0.203 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.970 -1.135 0.920 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.180 -0.012 1.213 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.852 0.011 0.762 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.267 -3.385 -0.070 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -4.062 -4.204 0.790 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -4.682 -5.174 0.084 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -4.264 -4.991 -1.179 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -4.725 -5.884 -2.215 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -3.421 -3.932 -1.326 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -4.226 -4.055 2.278 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -3.033 -3.862 2.908 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -4.806 -5.128 2.878 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -4.996 -2.974 2.591 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.508 0.225 -0.905 0.00 0.00 -0.304 N ATOM 18 H LIG 1 0.886 1.020 -0.885 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.063 -1.010 -0.491 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.729 -2.037 -0.529 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 2.908 0.486 -1.161 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 6.576 0.188 2.303 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.375 0.888 1.744 0.00 0.00 -0.015 A ATOM 24 C LIG 1 4.845 2.005 2.392 0.00 0.00 +0.126 A ATOM 25 F LIG 1 5.430 2.472 3.504 0.00 0.00 -0.205 F ATOM 26 C LIG 1 3.712 2.648 1.909 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.081 2.170 0.760 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.581 1.040 0.087 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.729 0.405 0.597 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.022 1.468 -2.300 0.00 0.00 +0.014 C ATOM 31 C LIG 1 2.885 0.991 -3.726 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.223 1.447 -3.215 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.745 1.155 1.995 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -2.775 2.352 1.192 0.00 0.00 -0.296 N ATOM 35 C LIG 1 -1.779 3.307 1.103 0.00 0.00 +0.221 A ATOM 36 N LIG 1 -0.683 3.447 1.754 0.00 0.00 -0.267 NA ATOM 37 H LIG 1 -0.603 2.738 2.483 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -2.253 4.101 0.058 0.00 0.00 -0.235 N ATOM 39 C LIG 1 -1.482 5.113 -0.620 0.00 0.00 +0.176 C ATOM 40 N LIG 1 -3.422 3.616 -0.541 0.00 0.00 -0.159 NA ATOM 41 C LIG 1 -3.691 2.575 0.198 0.00 0.00 +0.224 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8