REMARK Name = BDB030189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.401 1.974 0.894 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.421 1.397 1.752 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.796 1.981 0.253 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.811 2.201 -0.747 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.708 1.097 0.801 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.500 0.558 1.887 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.947 0.809 0.031 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.189 1.346 -1.232 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.286 2.157 -1.808 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.368 1.044 -1.911 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.668 1.711 -3.472 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.321 0.199 -1.340 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.101 -0.355 -0.073 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.909 -0.040 0.603 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 7.068 -1.238 0.561 0.00 0.00 +0.089 A ATOM 16 N LIG 1 6.939 -1.675 1.860 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 7.978 -2.446 2.083 0.00 0.00 +0.199 A ATOM 18 N LIG 1 8.776 -2.528 0.980 0.00 0.00 -0.339 N ATOM 19 C LIG 1 9.992 -3.293 0.883 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.213 -1.762 -0.003 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.823 1.387 -0.150 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.431 1.761 -1.494 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.051 0.010 0.222 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.197 2.404 0.385 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -5.189 0.119 -0.657 0.00 0.00 +0.057 C ATOM 26 C LIG 1 -4.213 0.813 0.323 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -3.555 2.084 -0.259 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -3.535 2.067 -1.789 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -4.949 1.983 -2.371 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -5.922 1.167 -1.512 0.00 0.00 +0.019 C BRANCH 25 32 ATOM 31 C LIG 1 -7.015 -0.291 0.971 0.00 0.00 +0.105 C ATOM 32 N LIG 1 -6.123 -0.848 -0.043 0.00 0.00 -0.295 NA BRANCH 32 33 ATOM 33 C LIG 1 -5.412 -2.062 0.457 0.00 0.00 +0.198 C BRANCH 33 34 ATOM 34 C LIG 1 -6.249 -3.248 0.979 0.00 0.00 +0.402 C ATOM 35 F LIG 1 -7.194 -3.636 0.096 0.00 0.00 -0.169 F ATOM 36 F LIG 1 -6.864 -2.951 2.147 0.00 0.00 -0.169 F ATOM 37 F LIG 1 -5.451 -4.318 1.214 0.00 0.00 -0.169 F ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9