REMARK Name = BDB004517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.517 -0.543 -1.707 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.210 -0.779 -0.370 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.634 -0.253 -0.644 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.471 -0.005 0.602 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.670 -0.715 0.507 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.643 -0.696 1.486 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.381 0.061 2.625 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.171 0.758 2.765 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.548 0.126 3.889 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.698 -1.455 -0.659 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.426 -2.097 -0.934 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.203 0.720 1.754 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.520 -1.319 -1.379 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.268 -1.949 -2.393 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.364 0.974 -1.589 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.577 1.333 -2.493 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.480 2.738 -3.080 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.503 3.803 -1.983 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.939 3.304 -0.652 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -0.842 2.264 -0.872 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.260 0.479 -2.454 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.368 1.232 -2.752 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.078 -2.164 0.244 0.00 0.00 -0.004 A ATOM 24 C LIG 1 0.138 -2.282 1.628 0.00 0.00 +0.145 A ATOM 25 F LIG 1 0.244 -1.167 2.370 0.00 0.00 -0.204 F ATOM 26 C LIG 1 0.261 -3.528 2.244 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 0.528 -3.644 3.941 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.173 -4.690 1.484 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.039 -4.598 0.109 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.162 -3.347 -0.505 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.816 -1.008 -0.978 0.00 0.00 -0.312 N ATOM 32 H LIG 1 2.530 -1.979 -1.043 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 1.956 -0.045 -1.464 0.00 0.00 +0.231 C ATOM 34 O LIG 1 2.300 1.119 -1.661 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 4.235 -0.743 -0.792 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 4.507 0.228 0.343 0.00 0.00 +0.184 C BRANCH 36 38 ATOM 37 C LIG 1 6.364 1.572 1.918 0.00 0.00 +0.194 C ATOM 38 S LIG 1 6.254 0.320 0.663 0.00 0.00 -0.032 S ATOM 39 O LIG 1 6.912 0.826 -0.525 0.00 0.00 -0.175 OA ATOM 40 O LIG 1 6.662 -0.939 1.258 0.00 0.00 -0.175 OA ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 33 TORSDOF 5