REMARK Name = BDB023465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.459 -0.108 0.473 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.420 -1.054 0.365 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.184 -0.641 -0.110 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.045 -1.419 -0.236 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.032 -0.559 -0.673 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.514 0.788 -0.977 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -1.121 -2.605 0.026 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.083 0.659 -0.510 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.923 1.594 -0.404 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.712 2.868 -0.756 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.185 1.220 0.070 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.332 1.855 -0.230 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.263 2.671 -0.901 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.039 3.606 -0.209 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.908 3.730 1.170 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.872 4.870 2.023 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.009 2.927 1.863 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.231 1.994 1.171 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -1.619 0.873 -2.404 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -0.860 1.878 -3.058 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 3.848 -0.551 0.966 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 4.614 -1.256 -0.209 0.00 0.00 +0.030 C ATOM 23 C LIG 1 4.840 -0.358 -1.441 0.00 0.00 +0.035 C ATOM 24 C LIG 1 5.910 -0.960 -2.341 0.00 0.00 +0.160 C ATOM 25 O LIG 1 7.185 -1.030 -1.708 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 7.157 -1.168 -0.289 0.00 0.00 +0.160 C ATOM 27 C LIG 1 5.941 -1.933 0.216 0.00 0.00 +0.035 C ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 4.075 1.166 2.906 0.00 0.00 +0.007 C ATOM 29 C LIG 1 4.691 0.568 1.641 0.00 0.00 +0.036 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 3.651 -1.558 1.976 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 2.945 -1.254 2.571 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 -3.432 -0.936 -0.941 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 -4.283 -0.843 0.326 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -3.963 -1.551 1.496 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -4.747 -1.424 2.646 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -5.864 -0.593 2.636 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -6.822 -0.431 4.055 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -6.210 0.103 1.482 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -5.426 -0.026 0.333 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.558 -2.313 -1.614 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 -4.896 -2.480 -2.288 0.00 0.00 +0.307 C ATOM 42 O LIG 1 -5.619 -1.567 -2.656 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -5.210 -3.778 -2.508 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -4.542 -4.410 -2.180 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 11