REMARK Name = BDB054052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.434 -0.944 -0.355 0.00 0.00 -0.241 N ATOM 2 C LIG 1 1.206 -2.228 0.187 0.00 0.00 +0.080 A ATOM 3 C LIG 1 0.034 -2.731 -0.388 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -0.480 -3.971 -0.056 0.00 0.00 +0.031 A ATOM 5 C LIG 1 0.205 -4.723 0.903 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.369 -4.218 1.510 0.00 0.00 +0.132 A ATOM 7 N LIG 1 -0.448 -1.783 -1.295 0.00 0.00 -0.287 N ATOM 8 C LIG 1 1.887 -2.969 1.139 0.00 0.00 +0.074 A ATOM 9 C LIG 1 0.407 -0.655 -1.286 0.00 0.00 +0.336 A ATOM 10 O LIG 1 0.255 0.324 -2.002 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 3.756 3.893 -0.166 0.00 0.00 +0.124 A ATOM 12 C LIG 1 4.543 2.820 0.260 0.00 0.00 +0.095 A ATOM 13 C LIG 1 3.946 1.557 0.224 0.00 0.00 +0.173 A ATOM 14 C LIG 1 2.657 1.286 -0.203 0.00 0.00 +0.066 A ATOM 15 C LIG 1 2.522 -0.136 -0.041 0.00 0.00 +0.192 A ATOM 16 N LIG 1 3.656 -0.636 0.481 0.00 0.00 -0.059 NA ATOM 17 C LIG 1 1.876 2.386 -0.608 0.00 0.00 +0.019 A ATOM 18 O LIG 1 4.537 0.407 0.619 0.00 0.00 -0.352 OA ATOM 19 C LIG 1 2.442 3.673 -0.593 0.00 0.00 +0.046 A BRANCH 11 21 ATOM 20 C LIG 1 5.465 5.493 0.257 0.00 0.00 +0.277 C ATOM 21 O LIG 1 4.146 5.205 -0.196 0.00 0.00 -0.495 OA ENDBRANCH 11 21 ENDBRANCH 1 15 BRANCH 6 22 ATOM 22 O LIG 1 2.099 -4.906 2.440 0.00 0.00 -0.406 OA BRANCH 22 23 ATOM 23 C LIG 1 1.334 -5.513 3.473 0.00 0.00 +0.575 C ATOM 24 F LIG 1 0.754 -6.653 3.035 0.00 0.00 -0.133 F ATOM 25 F LIG 1 0.383 -4.676 3.945 0.00 0.00 -0.133 F ATOM 26 F LIG 1 2.161 -5.829 4.493 0.00 0.00 -0.133 F ENDBRANCH 22 23 ENDBRANCH 6 22 BRANCH 7 27 ATOM 27 C LIG 1 -1.671 -1.876 -2.053 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 -2.888 -1.511 -1.231 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -2.996 -0.225 -0.664 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -4.078 0.130 0.143 0.00 0.00 +0.140 A ATOM 31 C LIG 1 -5.085 -0.825 0.359 0.00 0.00 +0.083 A ATOM 32 CL LIG 1 -6.467 -0.471 1.338 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 -5.005 -2.097 -0.216 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -3.909 -2.441 -1.008 0.00 0.00 +0.007 A BRANCH 30 35 ATOM 35 O LIG 1 -4.237 1.336 0.763 0.00 0.00 -0.476 OA BRANCH 35 36 ATOM 36 C LIG 1 -3.361 2.438 0.567 0.00 0.00 +0.278 C ATOM 37 C LIG 1 -3.513 3.016 -0.841 0.00 0.00 +0.064 C BRANCH 36 38 ATOM 38 C LIG 1 -1.885 2.323 1.015 0.00 0.00 +0.346 C ATOM 39 O LIG 1 -1.330 1.300 1.386 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 -1.218 3.506 0.990 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 -1.754 4.287 0.753 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 10