REMARK Name = BDB029932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.118 -0.299 1.237 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.318 0.577 0.726 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.397 -0.804 1.915 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.391 -1.796 2.170 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.568 -0.174 1.533 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.553 0.887 0.910 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.857 -0.821 1.890 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.927 -2.041 2.562 0.00 0.00 +0.154 A ATOM 9 F LIG 1 2.802 -2.688 2.909 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.164 -2.601 2.876 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.251 -4.107 3.708 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.343 -1.948 2.519 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.300 -0.722 1.839 0.00 0.00 +0.004 A ATOM 14 C LIG 1 5.049 -0.167 1.530 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 7.548 -0.066 1.480 0.00 0.00 +0.089 A ATOM 16 N LIG 1 8.783 -0.578 1.814 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 9.662 0.270 1.329 0.00 0.00 +0.199 A ATOM 18 N LIG 1 9.049 1.309 0.695 0.00 0.00 -0.339 N ATOM 19 C LIG 1 9.714 2.413 0.053 0.00 0.00 +0.150 C ATOM 20 C LIG 1 7.698 1.114 0.780 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.575 -1.433 0.161 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.181 -1.029 -1.170 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.275 -2.749 0.683 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.311 -1.079 0.398 0.00 0.00 +0.191 C BRANCH 24 30 ATOM 25 N LIG 1 -6.574 0.755 -1.632 0.00 0.00 -0.297 N ATOM 26 H LIG 1 -6.430 0.377 -2.554 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -6.248 -0.115 -0.623 0.00 0.00 +0.302 C ATOM 28 N LIG 1 -5.165 -0.917 -0.892 0.00 0.00 -0.285 N ATOM 29 C LIG 1 -4.678 -1.862 0.099 0.00 0.00 +0.114 C ATOM 30 C LIG 1 -3.218 -2.109 -0.286 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -3.279 -1.978 -1.813 0.00 0.00 +0.026 C ATOM 32 C LIG 1 -4.284 -0.859 -2.047 0.00 0.00 +0.109 C ATOM 33 O LIG 1 -6.856 -0.157 0.442 0.00 0.00 -0.253 OA BRANCH 25 34 ATOM 34 C LIG 1 -7.728 1.631 -1.479 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 -7.790 2.722 -2.553 0.00 0.00 +0.178 C BRANCH 35 37 ATOM 36 C LIG 1 -5.602 3.641 -2.264 0.00 0.00 +0.194 C ATOM 37 O LIG 1 -7.002 3.877 -2.254 0.00 0.00 -0.381 OA ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 25 34 ENDBRANCH 24 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9