REMARK Name = BDB052069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.513 -0.328 0.911 0.00 0.00 +0.235 A ATOM 2 O LIG 1 0.141 0.948 1.237 0.00 0.00 -0.436 OA ATOM 3 C LIG 1 -1.221 0.978 1.046 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -1.597 -0.298 0.661 0.00 0.00 +0.120 A ATOM 5 N LIG 1 -0.488 -1.110 0.563 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.848 2.278 1.249 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.954 2.680 0.491 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -3.544 3.931 0.698 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.026 4.819 1.643 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -1.921 4.433 2.400 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -1.340 3.173 2.202 0.00 0.00 +0.015 A BRANCH 9 12 ATOM 12 O LIG 1 -3.695 6.004 1.744 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.991 7.098 2.313 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -2.806 6.920 3.640 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -1.796 7.279 1.710 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -3.726 8.219 2.140 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.918 -0.791 0.368 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -3.138 -1.669 -0.672 0.00 0.00 +0.128 A ATOM 19 N LIG 1 -4.351 -2.162 -1.005 0.00 0.00 -0.203 NA ATOM 20 C LIG 1 -5.379 -1.764 -0.239 0.00 0.00 +0.318 A ATOM 21 N LIG 1 -5.283 -0.935 0.811 0.00 0.00 -0.203 NA ATOM 22 C LIG 1 -4.046 -0.474 1.097 0.00 0.00 +0.128 A BRANCH 20 23 ATOM 23 O LIG 1 -6.654 -2.216 -0.498 0.00 0.00 -0.460 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.785 -3.038 -1.662 0.00 0.00 +0.171 C ATOM 25 C LIG 1 -8.224 -2.884 -2.151 0.00 0.00 +0.052 C ATOM 26 C LIG 1 -6.510 -4.499 -1.309 0.00 0.00 +0.052 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 27 ATOM 27 C LIG 1 1.962 -0.653 1.016 0.00 0.00 +0.324 C BRANCH 27 28 ATOM 28 O LIG 1 2.547 -0.366 -0.254 0.00 0.00 -0.483 OA BRANCH 28 34 ATOM 29 C LIG 1 6.919 -2.221 1.248 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.068 -1.470 0.259 0.00 0.00 -0.005 A ATOM 31 C LIG 1 6.614 -0.996 -0.946 0.00 0.00 +0.124 A ATOM 32 C LIG 1 5.803 -0.310 -1.851 0.00 0.00 +0.049 A ATOM 33 C LIG 1 4.445 -0.131 -1.577 0.00 0.00 +0.049 A ATOM 34 C LIG 1 3.886 -0.606 -0.389 0.00 0.00 +0.122 A ATOM 35 C LIG 1 4.700 -1.275 0.525 0.00 0.00 +0.052 A BRANCH 31 36 ATOM 36 O LIG 1 7.957 -1.199 -1.123 0.00 0.00 -0.481 OA BRANCH 36 37 ATOM 37 C LIG 1 8.412 -1.358 -2.469 0.00 0.00 +0.349 C BRANCH 37 38 ATOM 38 C LIG 1 9.053 -0.081 -2.985 0.00 0.00 +0.343 C ATOM 39 O LIG 1 9.408 0.088 -4.143 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 9.214 0.864 -2.027 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 8.859 0.539 -1.170 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13