REMARK Name = BDB049617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.476 -0.783 2.244 0.00 0.00 +0.064 C ATOM 2 C LIG 1 -0.621 -0.064 1.529 0.00 0.00 +0.028 A ATOM 3 N LIG 1 -0.427 1.139 0.877 0.00 0.00 -0.339 N ATOM 4 C LIG 1 -1.620 1.580 0.325 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -2.592 0.626 0.633 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -3.919 0.862 0.212 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -4.223 2.016 -0.518 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -3.240 2.950 -0.836 0.00 0.00 +0.132 A ATOM 9 C LIG 1 -1.923 2.744 -0.415 0.00 0.00 +0.072 A ATOM 10 C LIG 1 -1.955 -0.422 1.374 0.00 0.00 +0.050 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -2.561 -1.634 1.924 0.00 0.00 +0.195 C ATOM 12 O LIG 1 -2.338 -2.016 3.071 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 -3.472 -2.442 1.066 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -3.298 -2.525 -0.323 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -4.169 -3.302 -1.092 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -5.202 -4.006 -0.474 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -6.270 -4.963 -1.425 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -5.371 -3.945 0.908 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -4.503 -3.168 1.679 0.00 0.00 +0.013 A ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 3 20 ATOM 20 C LIG 1 0.833 1.887 0.842 0.00 0.00 +0.157 C BRANCH 20 21 ATOM 21 C LIG 1 1.800 1.374 -0.199 0.00 0.00 -0.024 A ATOM 22 C LIG 1 3.142 1.154 0.152 0.00 0.00 +0.051 A ATOM 23 C LIG 1 4.055 0.703 -0.802 0.00 0.00 +0.122 A ATOM 24 C LIG 1 3.668 0.517 -2.124 0.00 0.00 +0.046 A ATOM 25 C LIG 1 2.344 0.744 -2.489 0.00 0.00 +0.004 A ATOM 26 C LIG 1 1.416 1.171 -1.534 0.00 0.00 +0.005 A BRANCH 23 27 ATOM 27 O LIG 1 5.366 0.517 -0.464 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 5.569 -0.741 0.194 0.00 0.00 +0.278 C ATOM 29 C LIG 1 6.679 -0.529 1.217 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 5.984 -1.833 -0.792 0.00 0.00 +0.346 C ATOM 31 O LIG 1 6.203 -1.719 -1.988 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 6.084 -3.048 -0.208 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 6.346 -3.640 -0.946 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 20 21 ENDBRANCH 3 20 BRANCH 8 34 ATOM 34 O LIG 1 -3.699 4.019 -1.553 0.00 0.00 -0.406 OA BRANCH 34 35 ATOM 35 C LIG 1 -2.765 5.021 -1.920 0.00 0.00 +0.575 C ATOM 36 F LIG 1 -2.203 5.588 -0.831 0.00 0.00 -0.133 F ATOM 37 F LIG 1 -3.413 5.987 -2.608 0.00 0.00 -0.133 F ATOM 38 F LIG 1 -1.798 4.516 -2.716 0.00 0.00 -0.133 F ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 10