REMARK Name = BDB040406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.194 2.428 -0.830 0.00 0.00 +0.223 C ATOM 2 N LIG 1 -0.983 1.797 -0.621 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.964 0.785 -0.665 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.389 3.591 -0.485 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -4.548 2.392 -1.752 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -3.275 1.550 -1.514 0.00 0.00 +0.066 C ATOM 7 C LIG 1 -2.728 1.151 -2.903 0.00 0.00 +0.025 C BRANCH 6 8 ATOM 8 C LIG 1 -3.640 0.357 -0.604 0.00 0.00 -0.033 A ATOM 9 C LIG 1 -4.018 0.608 0.738 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.350 -0.449 1.575 0.00 0.00 -0.005 A ATOM 11 C LIG 1 -4.782 -0.370 3.009 0.00 0.00 +0.143 C ATOM 12 N LIG 1 -4.792 -1.748 3.573 0.00 0.00 -0.186 NA ATOM 13 H LIG 1 -3.990 -1.944 4.173 0.00 0.00 +0.148 HD ATOM 14 S LIG 1 -4.784 -2.892 2.303 0.00 0.00 +0.059 S ATOM 15 O LIG 1 -6.138 -3.318 2.051 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 -3.680 -3.785 2.560 0.00 0.00 -0.153 OA ATOM 17 C LIG 1 -4.323 -1.744 1.074 0.00 0.00 +0.110 A ATOM 18 C LIG 1 -3.958 -2.046 -0.223 0.00 0.00 +0.029 A ATOM 19 C LIG 1 -3.620 -0.982 -1.063 0.00 0.00 +0.006 A ENDBRANCH 6 8 ENDBRANCH 1 6 BRANCH 2 20 ATOM 20 C LIG 1 0.070 2.460 0.109 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 1.351 1.680 0.007 0.00 0.00 -0.028 A ATOM 22 C LIG 1 1.715 0.764 0.995 0.00 0.00 +0.025 A ATOM 23 C LIG 1 2.889 0.006 0.878 0.00 0.00 +0.047 A ATOM 24 CL LIG 1 3.225 -1.061 2.201 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 3.735 0.127 -0.246 0.00 0.00 +0.001 A ATOM 26 C LIG 1 3.357 1.067 -1.229 0.00 0.00 +0.047 A ATOM 27 CL LIG 1 4.311 1.377 -2.641 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 2.182 1.822 -1.106 0.00 0.00 +0.025 A BRANCH 25 29 ATOM 29 C LIG 1 5.006 -0.705 -0.411 0.00 0.00 +0.108 C ATOM 30 C LIG 1 4.770 -2.208 -0.278 0.00 0.00 +0.227 C ATOM 31 O LIG 1 3.757 -2.768 -0.693 0.00 0.00 -0.275 OA ATOM 32 N LIG 1 5.798 -2.942 0.263 0.00 0.00 -0.256 N ATOM 33 H LIG 1 5.636 -3.938 0.336 0.00 0.00 +0.157 HD ATOM 34 C LIG 1 7.079 -2.529 0.525 0.00 0.00 +0.219 C ATOM 35 O LIG 1 7.951 -3.330 0.848 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 7.373 -1.065 0.306 0.00 0.00 +0.097 C ATOM 37 C LIG 1 6.128 -0.216 0.512 0.00 0.00 +0.027 C ENDBRANCH 25 29 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 5