REMARK Name = BDB030060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.491 -1.325 0.913 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.306 -0.355 0.599 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.936 -1.444 1.413 0.00 0.00 -0.228 N ATOM 4 H LIG 1 2.305 -2.398 1.430 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.764 -0.375 1.120 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.310 0.705 0.748 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.232 -0.577 1.259 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.787 -1.784 1.680 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.997 -2.829 1.977 0.00 0.00 -0.203 F ATOM 10 C LIG 1 6.169 -1.919 1.796 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 6.856 -3.410 2.324 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 7.016 -0.852 1.493 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.484 0.371 1.065 0.00 0.00 +0.004 A ATOM 14 C LIG 1 5.088 0.495 0.953 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 7.330 1.508 0.735 0.00 0.00 +0.089 A ATOM 16 N LIG 1 6.827 2.705 0.277 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 7.869 3.479 0.081 0.00 0.00 +0.199 A ATOM 18 N LIG 1 9.028 2.836 0.398 0.00 0.00 -0.339 N ATOM 19 C LIG 1 10.351 3.396 0.297 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.707 1.576 0.821 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.119 -2.400 -0.361 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.113 -1.629 -1.583 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.994 -3.547 -0.204 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.548 -2.902 0.064 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 -5.518 -1.329 -0.496 0.00 0.00 +0.078 C ATOM 26 C LIG 1 -4.929 -1.262 0.921 0.00 0.00 +0.023 C ATOM 27 C LIG 1 -3.736 -2.197 1.063 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -2.568 -1.759 0.160 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -3.048 -1.268 -1.221 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -4.475 -1.689 -1.571 0.00 0.00 +0.023 C BRANCH 25 35 ATOM 31 C LIG 1 -6.673 3.390 -1.616 0.00 0.00 +0.133 C ATOM 32 N LIG 1 -6.737 1.951 -1.560 0.00 0.00 -0.287 N ATOM 33 C LIG 1 -5.772 1.163 -0.925 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -4.684 1.546 -0.532 0.00 0.00 -0.252 OA ATOM 35 N LIG 1 -6.293 -0.137 -0.832 0.00 0.00 -0.281 N ATOM 36 C LIG 1 -7.534 -0.225 -1.577 0.00 0.00 +0.128 C ATOM 37 C LIG 1 -7.974 1.225 -1.707 0.00 0.00 +0.128 C ENDBRANCH 25 35 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7