REMARK Name = BDB055429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.005 -0.588 0.745 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.344 -0.101 0.995 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.918 0.857 0.131 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.120 1.500 -0.978 0.00 0.00 +0.046 C ATOM 5 C LIG 1 4.267 1.251 0.335 0.00 0.00 -0.013 A ATOM 6 C LIG 1 5.005 0.671 1.381 0.00 0.00 +0.009 A ATOM 7 C LIG 1 4.436 -0.284 2.216 0.00 0.00 +0.002 A ATOM 8 C LIG 1 3.115 -0.674 2.017 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 4.929 2.254 -0.512 0.00 0.00 -0.017 A ATOM 10 C LIG 1 4.854 3.620 -0.196 0.00 0.00 +0.010 A ATOM 11 C LIG 1 5.489 4.574 -0.996 0.00 0.00 +0.020 A ATOM 12 C LIG 1 6.207 4.167 -2.118 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 6.990 5.339 -3.104 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 6.297 2.816 -2.446 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.662 1.863 -1.645 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 -0.052 -0.623 2.098 0.00 0.00 +0.075 S ATOM 17 O LIG 1 0.153 0.564 2.902 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.051 -1.945 2.679 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 -1.667 -0.421 1.331 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -2.764 -1.283 1.566 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -2.695 -2.388 2.590 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -3.949 -1.089 0.804 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -5.118 -2.036 0.917 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -4.041 0.026 -0.052 0.00 0.00 +0.125 A ATOM 25 C LIG 1 -2.961 0.881 -0.250 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -1.777 0.660 0.441 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 -5.187 0.269 -0.768 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 -6.087 1.120 -0.042 0.00 0.00 +0.278 C ATOM 29 C LIG 1 -7.502 0.673 -0.395 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 -5.926 2.594 -0.414 0.00 0.00 +0.346 C ATOM 31 O LIG 1 -5.218 3.074 -1.285 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 -6.673 3.410 0.363 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 -6.465 4.308 0.028 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 0.860 -1.687 -0.258 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 1.706 -2.926 0.043 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 36 C LIG 1 1.647 -3.873 -2.327 0.00 0.00 +0.004 C ATOM 37 C LIG 1 1.361 -4.118 -0.854 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11