REMARK Name = BDB053486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.256 0.983 -2.269 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.738 0.856 -3.612 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -1.224 1.479 -4.154 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -2.257 0.263 -1.349 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -3.534 1.086 -1.054 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -4.243 0.486 0.165 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -4.664 -0.813 0.043 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -4.485 -1.304 -0.823 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -4.409 1.139 1.195 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.175 -1.597 1.154 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 -6.714 -1.569 1.376 0.00 0.00 -0.004 C ATOM 12 C LIG 1 -7.104 -2.926 2.015 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -7.491 -1.439 0.054 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 -7.132 -0.470 2.389 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 N LIG 1 -7.002 0.888 1.912 0.00 0.00 -0.307 N ATOM 16 H LIG 1 -6.056 1.270 1.807 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -8.087 1.684 1.572 0.00 0.00 +0.317 C ATOM 18 O LIG 1 -9.242 1.257 1.620 0.00 0.00 -0.266 OA BRANCH 17 19 ATOM 19 C LIG 1 -7.742 3.127 1.138 0.00 0.00 +0.469 C ATOM 20 F LIG 1 -6.404 3.388 1.185 0.00 0.00 -0.162 F ATOM 21 F LIG 1 -8.133 3.392 -0.141 0.00 0.00 -0.162 F ATOM 22 F LIG 1 -8.338 4.064 1.927 0.00 0.00 -0.162 F ENDBRANCH 17 19 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -4.465 1.368 -2.261 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -5.659 2.238 -1.856 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -4.964 0.139 -3.022 0.00 0.00 +0.008 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 C LIG 1 0.176 0.366 -2.181 0.00 0.00 +0.080 C BRANCH 26 27 ATOM 27 N LIG 1 0.993 0.794 -3.332 0.00 0.00 -0.325 NA ATOM 28 H LIG 1 1.006 1.809 -3.404 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 0.572 0.430 -4.187 0.00 0.00 +0.119 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 0.885 0.762 -0.866 0.00 0.00 +0.025 C BRANCH 30 31 ATOM 31 C LIG 1 2.060 -0.125 -0.362 0.00 0.00 -0.003 C BRANCH 31 32 ATOM 32 C LIG 1 1.628 -1.399 0.436 0.00 0.00 -0.014 C ATOM 33 C LIG 1 0.845 -2.441 -0.363 0.00 0.00 +0.007 C ATOM 34 C LIG 1 0.850 -1.047 1.712 0.00 0.00 +0.007 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.097 -0.424 -1.473 0.00 0.00 +0.039 C BRANCH 35 40 ATOM 36 C LIG 1 6.479 -0.753 0.285 0.00 0.00 +0.162 A ATOM 37 C LIG 1 6.830 -2.080 -0.031 0.00 0.00 +0.162 A ATOM 38 C LIG 1 5.965 -2.854 -0.810 0.00 0.00 +0.049 A ATOM 39 C LIG 1 4.760 -2.318 -1.275 0.00 0.00 +0.007 A ATOM 40 C LIG 1 4.402 -1.002 -0.969 0.00 0.00 -0.043 A ATOM 41 C LIG 1 5.273 -0.224 -0.191 0.00 0.00 +0.053 A BRANCH 37 42 ATOM 42 O LIG 1 8.031 -2.521 0.469 0.00 0.00 -0.491 OA ATOM 43 C LIG 1 8.425 -3.850 0.157 0.00 0.00 +0.277 C ENDBRANCH 37 42 BRANCH 36 44 ATOM 44 O LIG 1 7.380 -0.059 1.056 0.00 0.00 -0.488 OA BRANCH 44 45 ATOM 45 C LIG 1 7.019 1.248 1.489 0.00 0.00 +0.231 C BRANCH 45 46 ATOM 46 C LIG 1 8.116 1.794 2.396 0.00 0.00 +0.069 C BRANCH 46 47 ATOM 47 C LIG 1 9.458 1.902 1.675 0.00 0.00 +0.163 C BRANCH 47 49 ATOM 48 C LIG 1 10.437 3.889 2.547 0.00 0.00 +0.193 C ATOM 49 O LIG 1 10.453 2.469 2.532 0.00 0.00 -0.383 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 35 40 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 23