REMARK Name = BDB029855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.764 -0.981 0.555 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.361 -1.591 0.031 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.411 -1.840 -0.961 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.727 -0.371 1.623 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.405 -0.508 -0.362 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.177 -0.457 0.315 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -2.030 -1.072 -0.219 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -2.121 -1.738 -1.440 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -1.037 -2.327 -1.973 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -3.336 -1.797 -2.120 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -3.450 -2.623 -3.627 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -4.471 -1.188 -1.587 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 -7.646 2.046 2.403 0.00 0.00 +0.150 C ATOM 14 N LIG 1 -7.032 1.239 1.380 0.00 0.00 -0.339 N ATOM 15 C LIG 1 -5.715 0.876 1.316 0.00 0.00 +0.115 A ATOM 16 C LIG 1 -5.607 0.119 0.168 0.00 0.00 +0.089 A ATOM 17 N LIG 1 -6.833 0.023 -0.453 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 -7.667 0.705 0.299 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 1.697 -1.175 0.661 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 1.521 -0.620 1.515 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 2.692 -0.268 -0.396 0.00 0.00 +0.045 S ATOM 22 O LIG 1 2.402 -0.723 -1.740 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 2.547 1.117 -0.009 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 4.304 -0.858 0.102 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 5.384 -0.226 -0.757 0.00 0.00 +0.014 C ATOM 26 C LIG 1 6.844 -0.532 -0.317 0.00 0.00 +0.023 C ATOM 27 C LIG 1 7.197 0.897 -0.784 0.00 0.00 +0.051 C ATOM 28 C LIG 1 5.724 1.274 -0.515 0.00 0.00 +0.023 C BRANCH 27 29 ATOM 29 N LIG 1 8.058 1.532 0.203 0.00 0.00 -0.327 NA ATOM 30 H LIG 1 7.733 1.476 1.167 0.00 0.00 +0.118 HD ATOM 31 H LIG 1 8.218 2.524 0.023 0.00 0.00 +0.118 HD ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 7