REMARK Name = BDB017957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.923 -0.088 0.090 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.957 -0.753 -0.691 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.659 -0.854 -0.213 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.469 -1.566 -0.803 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.550 -1.426 0.047 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.220 -0.605 1.233 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -0.400 -2.168 -1.861 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.246 -0.314 0.993 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.184 0.325 1.774 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.852 0.831 2.967 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.506 0.450 1.329 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.415 -1.386 2.545 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.852 -2.668 2.718 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.008 -3.370 3.916 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.728 -2.804 4.962 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.929 -3.670 6.432 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.292 -1.540 4.820 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.132 -0.836 3.624 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -2.103 0.512 1.151 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -1.599 1.815 1.357 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 4.361 0.061 -0.444 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 4.395 1.210 -1.513 0.00 0.00 +0.030 C ATOM 23 C LIG 1 4.233 2.633 -0.937 0.00 0.00 +0.035 C ATOM 24 C LIG 1 5.537 3.419 -0.998 0.00 0.00 +0.160 C ATOM 25 O LIG 1 6.037 3.561 -2.324 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 5.791 2.456 -3.193 0.00 0.00 +0.160 C ATOM 27 C LIG 1 5.622 1.140 -2.449 0.00 0.00 +0.035 C ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 5.608 -0.947 1.601 0.00 0.00 +0.007 C ATOM 29 C LIG 1 5.448 0.241 0.653 0.00 0.00 +0.036 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 4.691 -1.156 -1.139 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 4.392 -1.904 -0.593 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 -2.824 -2.109 -0.183 0.00 0.00 +0.147 C BRANCH 32 33 ATOM 33 C LIG 1 -4.085 -1.282 0.022 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -4.694 -0.430 -0.946 0.00 0.00 -0.025 A ATOM 35 C LIG 1 -5.828 0.316 -0.527 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -6.350 0.221 0.764 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -7.726 1.156 1.203 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -5.784 -0.641 1.681 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -4.672 -1.388 1.308 0.00 0.00 +0.007 A BRANCH 34 40 ATOM 40 C LIG 1 -4.298 -0.370 -2.447 0.00 0.00 +0.087 C ATOM 41 C LIG 1 -4.964 -1.586 -3.133 0.00 0.00 +0.027 C ATOM 42 C LIG 1 -4.799 0.895 -3.194 0.00 0.00 +0.027 C BRANCH 40 43 ATOM 43 C LIG 1 -2.788 -0.328 -2.681 0.00 0.00 +0.315 C ATOM 44 O LIG 1 -2.019 0.527 -2.267 0.00 0.00 -0.250 OA BRANCH 43 45 ATOM 45 O LIG 1 -2.334 -1.367 -3.415 0.00 0.00 -0.480 OA ATOM 46 H LIG 1 -1.367 -1.432 -3.221 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11