REMARK Name = BDB023519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.874 0.422 0.302 0.00 0.00 -0.010 A ATOM 2 C LIG 1 0.699 0.966 0.867 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.518 0.342 0.635 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.849 0.756 1.070 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.755 -0.122 0.510 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.095 -1.232 -0.202 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -2.046 1.712 1.796 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.649 -0.803 -0.132 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.480 -1.323 -0.724 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.403 -2.404 -1.509 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.729 -0.724 -0.511 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.646 -1.344 -1.634 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.405 -0.323 -2.579 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.929 -0.395 -3.873 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.709 -1.486 -4.244 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.364 -1.571 -5.831 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.974 -2.501 -3.330 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.453 -2.426 -2.034 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -2.384 -2.376 0.612 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -1.535 -3.505 0.480 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 3.224 1.119 0.565 0.00 0.00 +0.124 C BRANCH 21 22 ATOM 22 C LIG 1 4.477 0.607 -0.256 0.00 0.00 +0.146 C ATOM 23 C LIG 1 4.987 -0.802 0.094 0.00 0.00 +0.059 C ATOM 24 C LIG 1 6.343 -0.761 0.793 0.00 0.00 +0.087 C ATOM 25 N LIG 1 7.369 -0.165 -0.065 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 8.577 0.142 0.698 0.00 0.00 +0.104 C ATOM 27 C LIG 1 6.901 0.985 -0.848 0.00 0.00 +0.087 C ATOM 28 C LIG 1 5.636 1.626 -0.281 0.00 0.00 +0.059 C ATOM 29 F LIG 1 4.053 0.541 -1.577 0.00 0.00 -0.238 F ENDBRANCH 21 22 BRANCH 21 31 ATOM 30 C LIG 1 3.409 0.025 2.958 0.00 0.00 +0.007 C ATOM 31 C LIG 1 3.486 1.278 2.094 0.00 0.00 +0.039 C ENDBRANCH 21 31 BRANCH 21 32 ATOM 32 O LIG 1 2.993 2.476 0.095 0.00 0.00 -0.381 OA ATOM 33 H LIG 1 2.820 2.404 -0.863 0.00 0.00 +0.211 HD ENDBRANCH 21 32 ENDBRANCH 1 21 BRANCH 5 34 ATOM 34 C LIG 1 -4.210 -0.100 0.742 0.00 0.00 +0.120 C BRANCH 34 35 ATOM 35 C LIG 1 -4.892 0.942 -0.144 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -5.705 0.521 -1.212 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -6.325 1.449 -2.052 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -6.145 2.810 -1.830 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -6.903 3.954 -2.867 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -5.354 3.250 -0.773 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -4.731 2.320 0.065 0.00 0.00 +0.007 A ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 -4.571 0.035 2.227 0.00 0.00 +0.147 C BRANCH 42 43 ATOM 43 C LIG 1 -6.032 -0.205 2.470 0.00 0.00 +0.307 C ATOM 44 O LIG 1 -6.793 0.536 3.071 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -6.469 -1.394 2.015 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -7.413 -1.409 2.284 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 5 34 TORSDOF 11