REMARK Name = BDB030039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.104 1.089 0.434 0.00 0.00 +0.262 C ATOM 2 N LIG 1 -0.064 1.237 1.161 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -0.165 0.807 2.085 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 1.133 1.282 -0.781 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.715 0.139 1.053 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.520 0.523 0.427 0.00 0.00 +0.026 A ATOM 7 C LIG 1 2.332 0.675 1.163 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.347 0.438 2.537 0.00 0.00 +0.154 A ATOM 9 F LIG 1 1.223 0.571 3.260 0.00 0.00 -0.203 F ATOM 10 C LIG 1 3.529 0.058 3.171 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.551 -0.231 4.869 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.705 -0.090 2.437 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 8.150 -0.166 -2.521 0.00 0.00 +0.150 C ATOM 14 N LIG 1 7.467 -0.162 -1.253 0.00 0.00 -0.339 N ATOM 15 C LIG 1 6.137 0.080 -1.049 0.00 0.00 +0.115 A ATOM 16 C LIG 1 5.957 -0.026 0.315 0.00 0.00 +0.089 A ATOM 17 N LIG 1 7.154 -0.327 0.928 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 8.040 -0.402 -0.040 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -1.355 1.307 0.334 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -1.120 1.414 -0.667 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.360 -0.064 0.528 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -2.137 -0.567 1.866 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -2.167 -0.886 -0.644 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.970 0.708 0.441 0.00 0.00 +0.192 C BRANCH 24 25 ATOM 25 C LIG 1 -5.094 -0.287 0.689 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -5.237 -1.450 -0.305 0.00 0.00 +0.123 C ATOM 27 O LIG 1 -6.598 -1.861 -0.013 0.00 0.00 -0.373 OA ATOM 28 C LIG 1 -7.235 -0.600 -0.317 0.00 0.00 +0.119 C ATOM 29 C LIG 1 -6.785 -0.378 -1.760 0.00 0.00 +0.034 C ATOM 30 C LIG 1 -5.390 -1.003 -1.758 0.00 0.00 +0.034 C ATOM 31 C LIG 1 -6.493 0.350 0.624 0.00 0.00 +0.039 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6