REMARK Name = BDB040800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.718 -0.469 2.001 0.00 0.00 +0.401 C ATOM 2 N LIG 1 0.544 -0.320 2.498 0.00 0.00 -0.275 N ATOM 3 H LIG 1 0.936 -1.179 2.862 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 -1.336 -1.521 2.101 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.392 0.879 2.309 0.00 0.00 +0.111 C ATOM 6 C LIG 1 2.803 0.774 2.921 0.00 0.00 +0.129 C ATOM 7 N LIG 1 3.258 0.343 1.628 0.00 0.00 -0.326 N ATOM 8 C LIG 1 2.132 0.937 0.958 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 4.588 0.287 1.167 0.00 0.00 +0.035 A ATOM 10 C LIG 1 5.657 0.160 2.058 0.00 0.00 +0.062 A ATOM 11 C LIG 1 6.969 0.095 1.589 0.00 0.00 +0.132 A ATOM 12 F LIG 1 7.960 -0.036 2.482 0.00 0.00 -0.205 F ATOM 13 C LIG 1 7.272 0.150 0.227 0.00 0.00 +0.035 A ATOM 14 C LIG 1 6.196 0.250 -0.654 0.00 0.00 +0.132 A ATOM 15 F LIG 1 6.408 0.259 -1.977 0.00 0.00 -0.205 F ATOM 16 C LIG 1 4.877 0.318 -0.201 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 8.715 0.074 -0.225 0.00 0.00 +0.111 C ATOM 18 C LIG 1 9.028 0.960 -1.424 0.00 0.00 +0.227 C ATOM 19 O LIG 1 9.007 2.189 -1.359 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 9.301 0.331 -2.614 0.00 0.00 -0.256 N ATOM 21 H LIG 1 9.475 0.941 -3.401 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 9.126 -0.994 -2.925 0.00 0.00 +0.219 C ATOM 23 O LIG 1 9.235 -1.393 -4.081 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 8.732 -1.909 -1.792 0.00 0.00 +0.097 C ATOM 25 C LIG 1 9.199 -1.361 -0.454 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 -1.177 0.657 1.401 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 -4.265 0.531 0.140 0.00 0.00 +0.058 C ATOM 28 C LIG 1 -3.223 1.721 0.148 0.00 0.00 +0.064 C ATOM 29 C LIG 1 -2.482 0.576 0.878 0.00 0.00 +0.118 C ATOM 30 C LIG 1 -3.028 -0.346 -0.244 0.00 0.00 +0.064 C ATOM 31 C LIG 1 -3.818 0.334 1.627 0.00 0.00 +0.064 C BRANCH 27 33 ATOM 32 N LIG 1 -6.458 -0.513 -0.462 0.00 0.00 -0.274 N ATOM 33 C LIG 1 -5.637 0.631 -0.449 0.00 0.00 +0.226 C ATOM 34 O LIG 1 -6.004 1.718 -0.920 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -5.918 -1.845 -0.219 0.00 0.00 +0.138 C BRANCH 32 38 ATOM 36 C LIG 1 -8.501 1.383 0.608 0.00 0.00 +0.047 C ATOM 37 C LIG 1 -8.739 0.491 -0.585 0.00 0.00 -0.011 A ATOM 38 C LIG 1 -7.769 -0.434 -1.040 0.00 0.00 +0.040 A ATOM 39 C LIG 1 -8.092 -1.316 -2.089 0.00 0.00 +0.024 A ATOM 40 C LIG 1 -9.330 -1.257 -2.726 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -10.266 -0.315 -2.320 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -9.976 0.551 -1.262 0.00 0.00 +0.046 A ATOM 43 CL LIG 1 -11.208 1.686 -0.821 0.00 0.00 -0.083 Cl ENDBRANCH 32 38 ENDBRANCH 27 33 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7