REMARK Name = BDB055814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.822 0.579 -0.180 0.00 0.00 +0.081 A ATOM 2 C LIG 1 -2.225 -0.678 0.296 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -1.268 -1.650 0.621 0.00 0.00 +0.049 A ATOM 4 C LIG 1 0.087 -1.386 0.429 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.490 -0.154 -0.084 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.454 0.830 -0.375 0.00 0.00 +0.041 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.988 1.689 0.095 0.00 0.00 -0.312 N ATOM 8 H LIG 1 -4.186 0.990 0.800 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.764 1.680 -0.533 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -2.416 2.538 -1.338 0.00 0.00 -0.270 OA BRANCH 7 12 ATOM 11 C LIG 1 -4.668 3.940 0.791 0.00 0.00 +0.024 C ATOM 12 C LIG 1 -4.950 2.750 -0.108 0.00 0.00 +0.101 C ENDBRANCH 7 12 ENDBRANCH 1 9 BRANCH 5 13 ATOM 13 N LIG 1 1.890 0.120 -0.227 0.00 0.00 -0.216 N ATOM 14 H LIG 1 2.046 0.828 -0.953 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 2.628 0.714 1.197 0.00 0.00 +0.074 S ATOM 16 O LIG 1 2.280 -0.167 2.294 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 2.382 2.136 1.270 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 4.352 0.475 0.852 0.00 0.00 +0.127 A ATOM 19 C LIG 1 4.968 1.068 -0.252 0.00 0.00 +0.068 A ATOM 20 CL LIG 1 4.140 2.052 -1.404 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 6.335 0.855 -0.472 0.00 0.00 +0.034 A ATOM 22 C LIG 1 7.097 0.057 0.399 0.00 0.00 +0.056 A ATOM 23 C LIG 1 6.465 -0.528 1.504 0.00 0.00 +0.014 A ATOM 24 C LIG 1 5.102 -0.321 1.730 0.00 0.00 +0.031 A BRANCH 22 25 ATOM 25 C LIG 1 8.570 -0.150 0.136 0.00 0.00 +0.417 C ATOM 26 F LIG 1 9.167 -0.995 1.020 0.00 0.00 -0.166 F ATOM 27 F LIG 1 8.806 -0.672 -1.099 0.00 0.00 -0.166 F ATOM 28 F LIG 1 9.273 1.013 0.194 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 5 13 BRANCH 2 29 ATOM 29 O LIG 1 -3.558 -0.951 0.514 0.00 0.00 -0.454 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.089 -2.005 -0.190 0.00 0.00 +0.148 A ATOM 31 C LIG 1 -3.922 -2.171 -1.564 0.00 0.00 +0.069 A ATOM 32 C LIG 1 -4.530 -3.258 -2.185 0.00 0.00 +0.063 A ATOM 33 CL LIG 1 -4.344 -3.514 -3.872 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -5.291 -4.127 -1.414 0.00 0.00 +0.131 A ATOM 35 N LIG 1 -5.485 -3.979 -0.080 0.00 0.00 -0.258 NA ATOM 36 C LIG 1 -4.886 -2.913 0.499 0.00 0.00 +0.157 A ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8