REMARK Name = BDB040017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.793 0.945 -0.025 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.366 1.709 0.152 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.589 2.890 -0.042 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.403 0.803 0.661 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.717 1.091 0.984 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.522 0.043 1.448 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.972 -1.257 1.575 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.632 -1.532 1.242 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.860 -0.470 0.781 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.572 -0.446 0.352 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.418 0.930 -1.096 0.00 0.00 -0.032 A ATOM 12 C LIG 1 3.140 0.530 -0.633 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.049 1.411 -0.502 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.256 2.745 -0.853 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.500 3.184 -1.308 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.563 2.290 -1.422 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.643 -0.127 -1.211 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.630 0.088 -2.389 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.481 -1.278 -2.828 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.340 -1.456 -1.954 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.299 -0.276 0.173 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.334 -0.725 1.036 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 9.237 0.585 0.792 0.00 0.00 +0.151 C ATOM 24 N LIG 1 8.772 -0.754 0.552 0.00 0.00 -0.318 N ATOM 25 C LIG 1 7.492 -1.169 0.277 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.503 -2.484 0.167 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 8.791 -2.925 0.344 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 9.541 -1.876 0.575 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -1.053 -2.915 1.370 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.596 -3.392 0.180 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.015 -2.946 2.215 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.931 -3.842 1.838 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.972 0.294 1.816 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.916 -0.495 1.008 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -5.859 -0.121 -0.416 0.00 0.00 +0.087 C ATOM 36 C LIG 1 -7.110 -0.565 -1.171 0.00 0.00 +0.050 C ATOM 37 C LIG 1 -8.359 0.150 -0.630 0.00 0.00 +0.066 C ATOM 38 C LIG 1 -8.677 1.407 -1.445 0.00 0.00 +0.041 C ATOM 39 C LIG 1 -8.211 0.515 0.857 0.00 0.00 +0.050 C ATOM 40 C LIG 1 -7.275 -0.458 1.571 0.00 0.00 +0.087 C BRANCH 37 41 ATOM 41 O LIG 1 -9.486 -0.720 -0.790 0.00 0.00 -0.389 OA ATOM 42 H LIG 1 -9.296 -1.553 -0.324 0.00 0.00 +0.210 HD ENDBRANCH 37 41 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8