REMARK Name = BDB030177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.332 0.514 -0.875 0.00 0.00 -0.228 N ATOM 2 H LIG 1 1.411 0.490 -1.896 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 2.452 0.380 -0.073 0.00 0.00 +0.262 C ATOM 4 O LIG 1 2.354 0.055 1.109 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.782 0.632 -0.687 0.00 0.00 +0.075 A ATOM 6 C LIG 1 3.940 0.941 -2.037 0.00 0.00 +0.154 A ATOM 7 F LIG 1 2.870 1.019 -2.845 0.00 0.00 -0.203 F ATOM 8 C LIG 1 5.211 1.168 -2.563 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 5.406 1.554 -4.231 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 6.342 1.088 -1.748 0.00 0.00 +0.033 A ATOM 11 C LIG 1 6.210 0.778 -0.390 0.00 0.00 +0.004 A ATOM 12 C LIG 1 4.923 0.553 0.129 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 7.361 0.687 0.496 0.00 0.00 +0.089 A ATOM 14 N LIG 1 7.243 0.532 1.859 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 8.471 0.483 2.321 0.00 0.00 +0.199 A ATOM 16 N LIG 1 9.381 0.600 1.313 0.00 0.00 -0.339 N ATOM 17 C LIG 1 10.813 0.585 1.469 0.00 0.00 +0.150 C ATOM 18 C LIG 1 8.693 0.732 0.138 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 0.038 -0.089 -0.311 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 0.197 -0.389 0.666 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -0.548 -1.411 -1.220 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.158 -1.173 -2.595 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.153 -2.614 -0.525 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.320 -1.171 -1.083 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -5.356 -1.049 -0.238 0.00 0.00 +0.119 C ATOM 26 C LIG 1 -4.155 -0.447 0.502 0.00 0.00 +0.036 C ATOM 27 C LIG 1 -2.871 -1.283 0.348 0.00 0.00 +0.014 C ATOM 28 C LIG 1 -3.146 -2.735 0.778 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -4.361 -3.355 0.087 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -5.601 -2.484 0.234 0.00 0.00 +0.031 C BRANCH 25 31 ATOM 31 O LIG 1 -6.539 -0.301 0.048 0.00 0.00 -0.374 OA BRANCH 31 32 ATOM 32 C LIG 1 -6.704 0.853 -0.780 0.00 0.00 +0.188 C BRANCH 32 33 ATOM 33 C LIG 1 -7.939 1.637 -0.328 0.00 0.00 +0.187 C BRANCH 33 35 ATOM 34 C LIG 1 -6.936 3.339 1.014 0.00 0.00 +0.194 C ATOM 35 O LIG 1 -7.804 2.217 0.974 0.00 0.00 -0.381 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 10