REMARK Name = BDB003216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.731 -1.510 -1.265 0.00 0.00 +0.106 C ATOM 2 N LIG 1 0.108 -0.953 -0.054 0.00 0.00 -0.290 NA ATOM 3 C LIG 1 -1.367 -0.770 -0.178 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -1.591 0.629 -0.839 0.00 0.00 +0.098 C ATOM 5 C LIG 1 -2.786 1.342 -0.219 0.00 0.00 -0.006 A ATOM 6 C LIG 1 -3.726 1.622 -1.213 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -4.917 2.272 -0.961 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -5.167 2.652 0.359 0.00 0.00 +0.078 A ATOM 9 C LIG 1 -4.235 2.371 1.372 0.00 0.00 +0.142 A ATOM 10 F LIG 1 -4.484 2.731 2.640 0.00 0.00 -0.204 F ATOM 11 CL LIG 1 -6.639 3.465 0.732 0.00 0.00 -0.081 Cl ATOM 12 N LIG 1 -3.278 1.151 -2.433 0.00 0.00 -0.284 N ATOM 13 H LIG 1 -3.770 1.221 -3.312 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 -3.037 1.710 1.094 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -2.033 0.544 -2.325 0.00 0.00 +0.230 C ATOM 16 O LIG 1 -1.427 0.047 -3.259 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 -0.211 1.351 -0.745 0.00 0.00 +0.066 C ATOM 18 C LIG 1 0.569 0.451 0.232 0.00 0.00 +0.152 C ENDROOT BRANCH 17 19 ATOM 19 C LIG 1 -0.266 2.847 -0.459 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -0.001 3.407 0.800 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -0.097 4.788 0.996 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 0.214 5.448 2.555 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -0.447 5.633 -0.052 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.700 5.096 -1.311 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.608 3.717 -1.512 0.00 0.00 +0.004 A ENDBRANCH 17 19 BRANCH 18 26 ATOM 26 C LIG 1 2.097 0.593 0.185 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.737 -0.269 1.057 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.185 -1.052 1.395 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.688 1.401 -0.523 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.183 -0.347 1.140 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.771 -1.144 -0.021 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 6.300 -1.077 -0.112 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 6.704 -1.737 -1.317 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 6.330 -1.228 -2.059 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 7.024 -1.751 1.059 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 6.863 -1.017 2.264 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 7.430 -1.444 2.930 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 18 26 BRANCH 3 38 ATOM 38 C LIG 1 -2.221 -1.931 -0.750 0.00 0.00 +0.026 C BRANCH 38 39 ATOM 39 C LIG 1 -2.466 -3.168 0.168 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -3.308 -2.775 1.398 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.269 -4.205 -0.646 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -1.171 -3.836 0.649 0.00 0.00 +0.010 C ENDBRANCH 38 39 ENDBRANCH 3 38 TORSDOF 10