REMARK Name = BDB020081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.425 -1.137 0.542 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.765 0.137 0.071 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.073 0.629 0.212 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -3.034 -0.187 0.833 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.716 -1.472 1.304 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.398 -1.928 1.168 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.440 1.962 -0.294 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.944 3.164 0.255 0.00 0.00 +0.051 A ATOM 9 CL LIG 1 -0.864 3.175 1.609 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.322 4.403 -0.269 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -3.199 4.453 -1.343 0.00 0.00 +0.125 A ATOM 12 F LIG 1 -3.561 5.641 -1.844 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.708 3.291 -1.905 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -3.331 2.052 -1.383 0.00 0.00 +0.013 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.731 -1.204 -0.595 0.00 0.00 -0.304 N ATOM 16 H LIG 1 1.348 -0.572 -1.279 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.960 -1.676 0.442 0.00 0.00 +0.245 C ATOM 18 O LIG 1 1.343 -2.514 1.250 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.139 -1.531 -0.712 0.00 0.00 +0.107 C BRANCH 19 26 ATOM 20 C LIG 1 4.184 3.119 1.082 0.00 0.00 +0.047 C ATOM 21 C LIG 1 4.533 1.670 0.931 0.00 0.00 -0.015 A ATOM 22 C LIG 1 5.658 1.145 1.567 0.00 0.00 +0.126 A ATOM 23 F LIG 1 6.452 1.949 2.291 0.00 0.00 -0.205 F ATOM 24 C LIG 1 5.979 -0.203 1.470 0.00 0.00 +0.039 A ATOM 25 C LIG 1 5.160 -1.057 0.730 0.00 0.00 +0.008 A ATOM 26 C LIG 1 4.010 -0.568 0.085 0.00 0.00 -0.027 A ATOM 27 C LIG 1 3.708 0.803 0.199 0.00 0.00 +0.011 A ENDBRANCH 19 26 BRANCH 19 28 ATOM 28 C LIG 1 3.476 -1.615 -2.184 0.00 0.00 +0.014 C ATOM 29 C LIG 1 4.783 -1.164 -2.798 0.00 0.00 +0.006 C ATOM 30 C LIG 1 3.517 -0.407 -3.095 0.00 0.00 +0.006 C ENDBRANCH 19 28 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 31 ATOM 31 C LIG 1 -3.748 -2.339 1.996 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -5.030 -2.318 1.324 0.00 0.00 -0.295 N ATOM 33 C LIG 1 -5.298 -2.836 0.073 0.00 0.00 +0.296 A ATOM 34 N LIG 1 -4.519 -3.356 -0.804 0.00 0.00 -0.250 NA ATOM 35 H LIG 1 -3.560 -3.344 -0.458 0.00 0.00 +0.191 HD ATOM 36 O LIG 1 -6.656 -2.737 -0.208 0.00 0.00 -0.431 OA ATOM 37 C LIG 1 -7.145 -2.152 0.964 0.00 0.00 +0.217 A ATOM 38 C LIG 1 -6.210 -1.906 1.873 0.00 0.00 +0.129 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 7