REMARK Name = BDB029757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.903 -0.328 -0.621 0.00 0.00 +0.006 A ATOM 2 C LIG 1 -2.639 0.281 -0.645 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -1.490 -0.446 -0.998 0.00 0.00 +0.075 A ATOM 4 C LIG 1 -1.621 -1.792 -1.338 0.00 0.00 +0.154 A ATOM 5 F LIG 1 -0.540 -2.514 -1.675 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -2.876 -2.401 -1.332 0.00 0.00 +0.077 A ATOM 7 CL LIG 1 -3.040 -4.060 -1.767 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 -4.015 -1.676 -0.979 0.00 0.00 +0.033 A ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -8.220 1.299 1.279 0.00 0.00 +0.152 C ATOM 10 N LIG 1 -6.962 1.193 0.581 0.00 0.00 -0.308 N ATOM 11 C LIG 1 -6.134 0.101 0.522 0.00 0.00 +0.137 A ATOM 12 CL LIG 1 -6.503 -1.323 1.380 0.00 0.00 -0.062 Cl ATOM 13 C LIG 1 -5.063 0.467 -0.263 0.00 0.00 +0.109 A ATOM 14 N LIG 1 -5.197 1.779 -0.658 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -6.332 2.173 -0.135 0.00 0.00 +0.205 A ATOM 16 CL LIG 1 -6.977 3.742 -0.279 0.00 0.00 -0.043 Cl ENDBRANCH 1 13 BRANCH 3 17 ATOM 17 C LIG 1 -0.180 0.255 -0.988 0.00 0.00 +0.262 C ATOM 18 N LIG 1 0.935 -0.447 -1.409 0.00 0.00 -0.228 N ATOM 19 H LIG 1 0.931 -1.471 -1.441 0.00 0.00 +0.171 HD ATOM 20 O LIG 1 -0.095 1.421 -0.604 0.00 0.00 -0.269 OA BRANCH 18 21 ATOM 21 N LIG 1 2.288 0.182 -1.046 0.00 0.00 -0.112 NA ATOM 22 H LIG 1 2.135 1.132 -0.668 0.00 0.00 +0.171 HD BRANCH 21 23 ATOM 23 S LIG 1 3.183 -0.736 0.083 0.00 0.00 +0.047 S ATOM 24 O LIG 1 2.828 -2.123 -0.138 0.00 0.00 -0.157 OA ATOM 25 O LIG 1 3.004 -0.108 1.373 0.00 0.00 -0.157 OA BRANCH 23 26 ATOM 26 C LIG 1 4.868 -0.463 -0.495 0.00 0.00 +0.154 C ATOM 27 C LIG 1 5.184 1.031 -0.617 0.00 0.00 +0.056 C ATOM 28 C LIG 1 6.672 1.271 -0.435 0.00 0.00 +0.161 C ATOM 29 O LIG 1 7.143 0.860 0.846 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 6.438 -0.226 1.447 0.00 0.00 +0.161 C ATOM 31 C LIG 1 5.867 -1.187 0.416 0.00 0.00 +0.056 C ENDBRANCH 23 26 ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 3 17 TORSDOF 5