REMARK Name = BDB030183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.783 0.413 1.100 0.00 0.00 +0.262 C ATOM 2 N LIG 1 1.695 -0.281 1.599 0.00 0.00 -0.228 N ATOM 3 H LIG 1 1.502 -1.242 1.300 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 2.839 1.641 1.158 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 6.087 -0.363 -0.591 0.00 0.00 +0.004 A ATOM 6 C LIG 1 5.014 0.318 0.010 0.00 0.00 +0.026 A ATOM 7 C LIG 1 3.882 -0.371 0.477 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.832 -1.757 0.340 0.00 0.00 +0.154 A ATOM 9 F LIG 1 2.763 -2.444 0.773 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.891 -2.444 -0.253 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 4.831 -4.158 -0.419 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.014 -1.756 -0.717 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 10.348 1.014 -2.735 0.00 0.00 +0.150 C ATOM 14 N LIG 1 9.111 1.003 -1.998 0.00 0.00 -0.339 N ATOM 15 C LIG 1 8.294 -0.079 -1.813 0.00 0.00 +0.115 A ATOM 16 C LIG 1 7.240 0.392 -1.057 0.00 0.00 +0.089 A ATOM 17 N LIG 1 7.413 1.731 -0.788 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 8.544 2.068 -1.365 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 0.447 0.564 1.893 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 0.676 1.567 1.787 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -0.881 0.185 0.878 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.911 1.200 -0.150 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.769 -1.225 0.565 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.230 0.454 2.024 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -3.610 0.309 1.370 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -4.704 0.823 2.313 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -6.090 0.822 1.655 0.00 0.00 +0.032 C ATOM 28 C LIG 1 -6.294 -0.310 0.635 0.00 0.00 +0.118 C ATOM 29 C LIG 1 -5.396 -1.502 0.957 0.00 0.00 +0.032 C ATOM 30 C LIG 1 -3.905 -1.144 0.948 0.00 0.00 +0.008 C BRANCH 28 31 ATOM 31 O LIG 1 -5.953 0.144 -0.680 0.00 0.00 -0.374 OA BRANCH 31 32 ATOM 32 C LIG 1 -7.014 0.805 -1.367 0.00 0.00 +0.188 C BRANCH 32 33 ATOM 33 C LIG 1 -7.901 -0.191 -2.111 0.00 0.00 +0.184 C BRANCH 33 34 ATOM 34 O LIG 1 -8.970 0.472 -2.775 0.00 0.00 -0.393 OA ATOM 35 H LIG 1 -9.540 0.870 -2.095 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 10