REMARK Name = BDB030187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.848 -1.097 1.165 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.030 -0.270 1.758 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.271 -0.806 0.778 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.172 -1.625 0.597 0.00 0.00 -0.228 N ATOM 5 H LIG 1 2.080 -2.201 -0.246 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 3.251 0.130 1.577 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.788 -0.456 -0.576 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.607 -0.250 0.153 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.487 -1.081 -0.031 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.558 -2.122 -0.955 0.00 0.00 +0.154 A ATOM 11 F LIG 1 3.499 -2.925 -1.154 0.00 0.00 -0.203 F ATOM 12 C LIG 1 5.726 -2.338 -1.684 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 5.816 -3.627 -2.823 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.835 -1.513 -1.496 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 9.957 3.097 0.838 0.00 0.00 +0.150 C ATOM 16 N LIG 1 9.353 1.949 0.213 0.00 0.00 -0.339 N ATOM 17 C LIG 1 8.072 1.506 0.396 0.00 0.00 +0.115 A ATOM 18 C LIG 1 7.960 0.388 -0.405 0.00 0.00 +0.089 A ATOM 19 N LIG 1 9.149 0.156 -1.061 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 9.964 1.109 -0.669 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.287 -0.671 -0.045 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.234 0.768 -0.162 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.041 -1.544 -1.174 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.808 -1.153 0.769 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -3.038 -1.057 -0.148 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -3.341 0.400 -0.549 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -4.799 0.568 -0.967 0.00 0.00 +0.019 C ATOM 28 C LIG 1 -5.795 0.297 0.194 0.00 0.00 +0.057 C ATOM 29 C LIG 1 -5.154 -0.696 1.203 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -4.262 -1.724 0.515 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 -7.112 -0.144 -0.343 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 -8.095 -0.403 0.719 0.00 0.00 +0.105 C BRANCH 31 33 ATOM 33 C LIG 1 -7.701 0.819 -1.330 0.00 0.00 +0.198 C BRANCH 33 34 ATOM 34 C LIG 1 -8.064 2.260 -0.914 0.00 0.00 +0.402 C ATOM 35 F LIG 1 -8.604 2.929 -1.961 0.00 0.00 -0.169 F ATOM 36 F LIG 1 -8.974 2.282 0.086 0.00 0.00 -0.169 F ATOM 37 F LIG 1 -6.983 2.961 -0.506 0.00 0.00 -0.169 F ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9