REMARK Name = BDB030044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.789 0.298 0.339 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.061 1.115 -0.233 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 2.050 -0.368 0.904 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.941 -1.355 1.154 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 3.250 0.111 0.408 0.00 0.00 +0.262 C ATOM 6 O LIG 1 3.303 1.168 -0.219 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.475 -0.697 0.648 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.447 -1.928 1.299 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.284 -2.438 1.738 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.626 -2.646 1.498 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.593 -4.167 2.307 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.848 -2.143 1.048 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.902 -0.909 0.389 0.00 0.00 +0.004 A ATOM 14 C LIG 1 5.707 -0.195 0.196 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 8.154 -0.347 -0.095 0.00 0.00 +0.089 A ATOM 16 N LIG 1 8.243 0.913 -0.641 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 9.507 1.074 -0.964 0.00 0.00 +0.199 A ATOM 18 N LIG 1 10.240 -0.030 -0.649 0.00 0.00 -0.339 N ATOM 19 C LIG 1 11.654 -0.196 -0.864 0.00 0.00 +0.150 C ATOM 20 C LIG 1 9.395 -0.951 -0.092 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.173 -0.752 -0.603 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.038 -2.088 -0.082 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.093 -0.440 -1.988 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.823 -0.219 -0.161 0.00 0.00 +0.192 C BRANCH 24 27 ATOM 25 C LIG 1 -1.412 2.570 -2.522 0.00 0.00 +0.008 C ATOM 26 C LIG 1 -2.383 1.521 -1.970 0.00 0.00 -0.006 C ATOM 27 C LIG 1 -2.122 1.264 -0.455 0.00 0.00 +0.032 C ATOM 28 C LIG 1 -3.321 1.707 0.399 0.00 0.00 +0.116 C ATOM 29 N LIG 1 -4.556 1.089 -0.062 0.00 0.00 -0.267 N ATOM 30 C LIG 1 -5.421 0.502 0.845 0.00 0.00 +0.403 C ATOM 31 O LIG 1 -5.217 0.468 2.051 0.00 0.00 -0.226 OA ATOM 32 C LIG 1 -4.837 1.116 -1.493 0.00 0.00 +0.111 C ATOM 33 C LIG 1 -3.829 1.961 -2.262 0.00 0.00 +0.023 C BRANCH 30 34 ATOM 34 O LIG 1 -6.504 -0.038 0.230 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 -7.537 -0.714 0.991 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -8.231 0.244 1.965 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -6.986 -1.956 1.700 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.561 -1.166 -0.063 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8