REMARK Name = BDB048698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.579 1.198 0.131 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.803 2.486 -0.233 0.00 0.00 +0.291 A ATOM 3 O LIG 1 -0.693 3.452 0.736 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -0.964 4.617 0.085 0.00 0.00 +0.157 A ATOM 5 C LIG 1 -1.225 4.308 -1.236 0.00 0.00 +0.112 A ATOM 6 C LIG 1 -1.535 5.341 -2.130 0.00 0.00 +0.044 A ATOM 7 C LIG 1 -1.578 6.665 -1.642 0.00 0.00 +0.057 A ATOM 8 C LIG 1 -1.295 6.925 -0.284 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -0.982 5.898 0.618 0.00 0.00 +0.049 A ATOM 10 N LIG 1 -1.121 2.956 -1.424 0.00 0.00 -0.195 NA BRANCH 7 11 ATOM 11 C LIG 1 -1.893 7.808 -2.579 0.00 0.00 +0.417 C ATOM 12 F LIG 1 -2.557 7.417 -3.702 0.00 0.00 -0.166 F ATOM 13 F LIG 1 -2.672 8.764 -1.999 0.00 0.00 -0.166 F ATOM 14 F LIG 1 -0.770 8.447 -3.007 0.00 0.00 -0.166 F ENDBRANCH 7 11 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -0.573 0.864 1.557 0.00 0.00 +0.144 C BRANCH 15 18 ATOM 16 C LIG 1 2.303 -1.614 1.866 0.00 0.00 +0.122 A ATOM 17 C LIG 1 1.591 -0.442 1.617 0.00 0.00 +0.050 A ATOM 18 C LIG 1 0.209 -0.396 1.855 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -0.430 -1.535 2.370 0.00 0.00 +0.005 A ATOM 20 C LIG 1 0.299 -2.693 2.648 0.00 0.00 +0.004 A ATOM 21 C LIG 1 1.670 -2.730 2.402 0.00 0.00 +0.046 A BRANCH 16 22 ATOM 22 O LIG 1 3.652 -1.669 1.645 0.00 0.00 -0.478 OA BRANCH 22 23 ATOM 23 C LIG 1 3.959 -1.777 0.248 0.00 0.00 +0.281 C BRANCH 23 25 ATOM 24 C LIG 1 6.441 -1.477 0.819 0.00 0.00 +0.008 C ATOM 25 C LIG 1 5.256 -0.998 -0.014 0.00 0.00 +0.053 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 4.099 -3.237 -0.192 0.00 0.00 +0.346 C ATOM 27 O LIG 1 4.019 -4.240 0.499 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 4.312 -3.361 -1.522 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 4.355 -4.331 -1.660 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 15 18 ENDBRANCH 1 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.976 0.165 -0.836 0.00 0.00 +0.113 C BRANCH 30 31 ATOM 31 C LIG 1 -2.485 -0.100 -0.802 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 -2.890 -1.180 -1.804 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 O LIG 1 -2.182 -2.402 -1.597 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.562 -3.223 -0.573 0.00 0.00 +0.121 A ATOM 35 C LIG 1 -1.675 -4.271 -0.313 0.00 0.00 +0.045 A ATOM 36 C LIG 1 -1.932 -5.187 0.709 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -3.084 -5.059 1.480 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.977 -4.021 1.223 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -3.719 -3.105 0.197 0.00 0.00 +0.045 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 14