REMARK Name = BDB056135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.619 1.437 0.114 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -1.817 0.165 -0.798 0.00 0.00 +0.109 C ATOM 3 C LIG 1 -0.386 -0.442 -0.650 0.00 0.00 +0.074 C ATOM 4 C LIG 1 0.540 0.794 -0.678 0.00 0.00 +0.150 C ATOM 5 N LIG 1 -0.267 1.947 -0.197 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 0.172 2.311 0.657 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.901 -0.824 -0.318 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -3.360 -1.846 -1.174 0.00 0.00 +0.130 A ATOM 9 F LIG 1 -2.848 -1.973 -2.406 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.328 -2.771 -0.790 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -4.867 -2.700 0.484 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -6.058 -3.835 0.979 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -4.438 -1.714 1.366 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.463 -0.787 0.971 0.00 0.00 +0.009 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.015 -1.616 -1.530 0.00 0.00 -0.004 A ATOM 16 C LIG 1 0.478 -1.478 -2.845 0.00 0.00 +0.145 A ATOM 17 F LIG 1 0.623 -0.253 -3.369 0.00 0.00 -0.204 F ATOM 18 C LIG 1 0.831 -2.591 -3.614 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 1.430 -2.393 -5.216 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 0.724 -3.872 -3.080 0.00 0.00 +0.023 A ATOM 21 C LIG 1 0.269 -4.036 -1.774 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.078 -2.920 -1.006 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 1.751 0.567 0.248 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.811 -0.047 -0.398 0.00 0.00 -0.284 N ATOM 25 H LIG 1 2.721 -0.175 -1.400 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 1.701 0.890 1.433 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 4.033 -0.465 0.167 0.00 0.00 +0.036 A ATOM 28 C LIG 1 4.346 -0.360 1.522 0.00 0.00 +0.062 A ATOM 29 C LIG 1 5.581 -0.808 2.000 0.00 0.00 +0.139 A ATOM 30 F LIG 1 5.809 -0.706 3.317 0.00 0.00 -0.205 F ATOM 31 C LIG 1 6.524 -1.363 1.137 0.00 0.00 +0.094 A ATOM 32 C LIG 1 6.210 -1.480 -0.223 0.00 0.00 +0.019 A ATOM 33 C LIG 1 4.974 -1.031 -0.702 0.00 0.00 +0.024 A BRANCH 31 34 ATOM 34 C LIG 1 7.842 -1.857 1.586 0.00 0.00 +0.340 C ATOM 35 O LIG 1 8.578 -2.570 0.926 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 8.207 -1.416 2.798 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 9.091 -1.808 2.953 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 2 38 ATOM 38 C LIG 1 -2.084 0.622 -2.193 0.00 0.00 +0.076 C ATOM 39 N LIG 1 -2.314 0.985 -3.273 0.00 0.00 -0.196 NA ENDBRANCH 2 38 BRANCH 1 40 ATOM 40 C LIG 1 -2.706 2.525 -0.043 0.00 0.00 +0.026 C BRANCH 40 42 ATOM 41 C LIG 1 -3.161 2.987 2.428 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.830 3.615 1.064 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -1.563 4.473 1.198 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.997 4.547 0.669 0.00 0.00 +0.010 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 9