REMARK Name = BDB051924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.874 -1.362 3.416 0.00 0.00 +0.017 C ATOM 2 C LIG 1 -1.591 -2.194 2.334 0.00 0.00 +0.004 C ATOM 3 C LIG 1 -1.724 -1.463 0.985 0.00 0.00 -0.024 C ATOM 4 C LIG 1 -2.915 -1.431 0.340 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -4.145 -2.156 0.811 0.00 0.00 +0.122 C ATOM 6 N LIG 1 -3.907 -3.116 1.897 0.00 0.00 -0.311 NA ATOM 7 H LIG 1 -3.469 -3.946 1.496 0.00 0.00 +0.122 HD ATOM 8 C LIG 1 -3.012 -2.526 2.896 0.00 0.00 +0.092 C ATOM 9 C LIG 1 -0.803 -3.507 2.127 0.00 0.00 +0.017 C ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 -0.512 -0.875 0.372 0.00 0.00 -0.021 A ATOM 11 C LIG 1 0.003 0.353 0.802 0.00 0.00 +0.008 A ATOM 12 C LIG 1 1.135 0.903 0.193 0.00 0.00 +0.004 A ATOM 13 C LIG 1 1.764 0.239 -0.867 0.00 0.00 -0.047 A ATOM 14 C LIG 1 1.248 -0.987 -1.300 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.119 -1.536 -0.689 0.00 0.00 +0.008 A BRANCH 13 16 ATOM 16 C LIG 1 2.995 0.823 -1.514 0.00 0.00 +0.038 C BRANCH 16 17 ATOM 17 C LIG 1 4.275 0.301 -0.865 0.00 0.00 +0.046 C BRANCH 17 18 ATOM 18 C LIG 1 5.515 0.901 -1.521 0.00 0.00 +0.229 C BRANCH 18 19 ATOM 19 O LIG 1 6.659 0.358 -0.865 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 7.903 0.733 -1.303 0.00 0.00 +0.177 A ATOM 21 C LIG 1 8.997 0.138 -0.652 0.00 0.00 +0.120 A ATOM 22 CL LIG 1 8.764 -1.005 0.628 0.00 0.00 -0.077 Cl ATOM 23 C LIG 1 10.304 0.460 -1.031 0.00 0.00 +0.145 A ATOM 24 F LIG 1 11.355 -0.104 -0.416 0.00 0.00 -0.204 F ATOM 25 C LIG 1 10.550 1.371 -2.053 0.00 0.00 +0.043 A ATOM 26 C LIG 1 9.476 1.968 -2.704 0.00 0.00 +0.045 A ATOM 27 C LIG 1 8.168 1.649 -2.330 0.00 0.00 +0.166 A ATOM 28 F LIG 1 7.180 2.261 -2.998 0.00 0.00 -0.202 F ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 3 10 BRANCH 4 29 ATOM 29 C LIG 1 -3.072 -0.794 -1.003 0.00 0.00 +0.245 C ATOM 30 N LIG 1 -3.264 0.591 -1.044 0.00 0.00 -0.290 N ATOM 31 O LIG 1 -3.034 -1.539 -1.981 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.276 1.347 -2.291 0.00 0.00 +0.077 C ATOM 33 C LIG 1 -2.123 1.255 -3.254 0.00 0.00 +0.024 C ATOM 34 C LIG 1 -3.491 0.793 -3.671 0.00 0.00 +0.024 C ENDBRANCH 30 32 BRANCH 30 35 ATOM 35 C LIG 1 -3.469 1.400 0.173 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 C LIG 1 -4.903 1.451 0.675 0.00 0.00 -0.010 A ATOM 37 C LIG 1 -5.190 1.878 1.992 0.00 0.00 +0.064 A ATOM 38 CL LIG 1 -3.893 2.346 3.051 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -6.520 1.930 2.445 0.00 0.00 +0.060 A ATOM 40 CL LIG 1 -6.940 2.433 4.047 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -7.568 1.573 1.595 0.00 0.00 +0.021 A ATOM 42 C LIG 1 -7.299 1.168 0.291 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -5.982 1.113 -0.165 0.00 0.00 +0.007 A ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 4 29 TORSDOF 10