REMARK Name = BDB057677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.939 -0.016 -1.212 0.00 0.00 -0.218 N ATOM 2 C LIG 1 -0.058 -0.828 -0.543 0.00 0.00 +0.261 C ATOM 3 O LIG 1 -0.300 -1.948 -0.118 0.00 0.00 -0.269 OA ATOM 4 C LIG 1 1.257 -0.144 -0.405 0.00 0.00 +0.080 C ATOM 5 C LIG 1 2.298 -0.737 0.194 0.00 0.00 +0.028 C ATOM 6 S LIG 1 1.188 1.416 -1.127 0.00 0.00 -0.026 S ATOM 7 C LIG 1 -0.499 1.228 -1.567 0.00 0.00 +0.286 C ATOM 8 O LIG 1 -1.149 2.105 -2.114 0.00 0.00 -0.262 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.633 -0.158 0.375 0.00 0.00 -0.024 A ATOM 10 C LIG 1 3.835 0.960 1.194 0.00 0.00 +0.009 A ATOM 11 C LIG 1 5.119 1.486 1.365 0.00 0.00 +0.020 A ATOM 12 C LIG 1 6.202 0.890 0.722 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 7.782 1.537 0.932 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 6.014 -0.229 -0.086 0.00 0.00 +0.020 A ATOM 15 C LIG 1 4.731 -0.755 -0.257 0.00 0.00 +0.009 A ENDBRANCH 5 9 BRANCH 1 16 ATOM 16 C LIG 1 -2.325 -0.398 -1.395 0.00 0.00 +0.238 C BRANCH 16 17 ATOM 17 C LIG 1 -3.128 0.046 -0.182 0.00 0.00 +0.325 C ATOM 18 O LIG 1 -2.674 0.634 0.790 0.00 0.00 -0.249 OA BRANCH 17 19 ATOM 19 O LIG 1 -4.434 -0.311 -0.344 0.00 0.00 -0.464 OA BRANCH 19 21 ATOM 20 C LIG 1 -6.694 -0.395 0.430 0.00 0.00 +0.048 C ATOM 21 C LIG 1 -5.284 0.064 0.748 0.00 0.00 +0.229 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 5