REMARK Name = BDB019636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.401 -1.641 0.457 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.148 -1.480 1.068 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.208 -0.257 1.651 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.707 0.803 1.652 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.969 0.659 1.061 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -2.300 -0.563 0.456 0.00 0.00 +0.013 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -3.303 -6.236 0.980 0.00 0.00 +0.047 C ATOM 8 C LIG 1 -2.720 -5.165 0.110 0.00 0.00 -0.015 A ATOM 9 C LIG 1 -2.487 -5.403 -1.243 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -2.810 -6.588 -1.779 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.918 -4.431 -2.061 0.00 0.00 +0.042 A ATOM 12 C LIG 1 -1.555 -3.182 -1.534 0.00 0.00 -0.040 A ATOM 13 C LIG 1 -0.941 -2.154 -2.447 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -1.769 -2.922 -0.162 0.00 0.00 -0.015 A ATOM 15 C LIG 1 -2.346 -3.925 0.643 0.00 0.00 +0.015 A ENDBRANCH 1 14 BRANCH 3 16 ATOM 16 C LIG 1 1.536 -0.047 2.291 0.00 0.00 +0.244 C ATOM 17 N LIG 1 2.579 -0.803 1.799 0.00 0.00 -0.307 N ATOM 18 H LIG 1 2.458 -1.292 0.924 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 1.662 0.788 3.179 0.00 0.00 -0.270 OA BRANCH 17 20 ATOM 20 C LIG 1 3.941 -0.571 2.227 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 4.674 0.283 1.222 0.00 0.00 -0.030 A ATOM 22 C LIG 1 5.497 -0.301 0.247 0.00 0.00 +0.010 A ATOM 23 C LIG 1 6.163 0.485 -0.709 0.00 0.00 -0.032 A ATOM 24 C LIG 1 7.040 -0.179 -1.733 0.00 0.00 +0.045 C ATOM 25 C LIG 1 5.982 1.877 -0.679 0.00 0.00 +0.044 A ATOM 26 CL LIG 1 6.758 2.913 -1.824 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 5.160 2.466 0.283 0.00 0.00 +0.020 A ATOM 28 C LIG 1 4.507 1.673 1.227 0.00 0.00 +0.006 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 3 16 BRANCH 5 29 ATOM 29 C LIG 1 -2.938 1.817 1.036 0.00 0.00 +0.138 C BRANCH 29 30 ATOM 30 N LIG 1 -2.588 2.708 -0.047 0.00 0.00 -0.329 N ATOM 31 H LIG 1 -2.065 2.297 -0.810 0.00 0.00 +0.147 HD BRANCH 30 32 ATOM 32 C LIG 1 -3.296 3.847 -0.297 0.00 0.00 +0.090 C ATOM 33 C LIG 1 -3.032 4.620 -1.560 0.00 0.00 +0.073 C ATOM 34 C LIG 1 -3.623 5.950 -1.167 0.00 0.00 +0.031 C ATOM 35 C LIG 1 -4.717 5.545 -0.198 0.00 0.00 +0.143 C ATOM 36 N LIG 1 -4.221 4.329 0.476 0.00 0.00 -0.273 NA ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 7