REMARK Name = BDB040345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.081 1.179 2.105 0.00 0.00 -0.033 A ATOM 2 C LIG 1 -1.852 1.097 1.419 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.504 0.003 0.619 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -2.447 -1.030 0.476 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.698 -1.001 1.095 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.969 0.097 1.926 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.240 -0.079 -0.033 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.820 0.828 0.083 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.930 1.850 0.734 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.908 0.327 -0.767 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.154 0.879 -0.996 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.035 0.197 -1.850 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.612 -1.007 -2.463 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.338 -1.557 -2.220 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.497 -0.862 -1.356 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.113 -1.192 -0.903 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 1.893 -2.842 -2.862 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.575 -3.796 -1.944 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.773 -2.675 -3.620 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.823 -3.401 -3.682 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.407 0.761 -2.155 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.122 1.241 -0.968 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.648 2.074 -1.236 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 6.952 0.208 -0.323 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.226 -0.064 -1.174 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.053 0.100 0.119 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.891 0.945 0.685 0.00 0.00 +0.022 C ATOM 28 C LIG 1 6.199 -0.971 0.265 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -3.462 2.437 3.028 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -2.348 3.127 3.867 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -3.188 3.103 5.053 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -4.029 2.102 4.436 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -4.380 3.420 2.276 0.00 0.00 +0.092 C BRANCH 33 36 ATOM 34 C LIG 1 -4.892 2.818 -0.757 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -3.949 3.759 -0.215 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -3.720 4.061 1.103 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -2.828 5.030 1.157 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -2.458 5.351 -0.126 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -3.136 4.576 -0.938 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -4.634 -2.020 1.033 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -5.565 -1.724 1.317 0.00 0.00 +0.146 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.671 -3.170 0.137 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -4.701 -2.815 -1.348 0.00 0.00 +0.022 C ATOM 44 C LIG 1 -4.135 -4.061 -2.013 0.00 0.00 +0.002 C ATOM 45 C LIG 1 -3.016 -4.489 -1.074 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -3.539 -4.185 0.330 0.00 0.00 +0.022 C ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 10