REMARK Name = BDB035502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.584 0.179 -0.619 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.605 0.503 -1.285 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.807 1.182 -2.275 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.697 -0.162 -0.563 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.053 -0.140 -0.832 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.904 -0.871 0.011 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.359 -1.584 1.106 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.975 -1.595 1.366 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.157 -0.867 0.505 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.326 -0.685 0.525 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.324 0.605 -0.538 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -3.011 0.193 -0.221 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.893 0.617 -0.966 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -2.120 1.477 -2.045 0.00 0.00 +0.062 A ATOM 15 C LIG 1 -3.409 1.899 -2.355 0.00 0.00 +0.125 A ATOM 16 F LIG 1 -3.599 2.730 -3.388 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -4.506 1.479 -1.615 0.00 0.00 +0.042 A BRANCH 11 18 ATOM 18 C LIG 1 -5.500 0.125 0.312 0.00 0.00 +0.094 C BRANCH 18 21 ATOM 19 C LIG 1 -5.657 -2.367 -1.575 0.00 0.00 +0.174 C ATOM 20 N LIG 1 -6.703 -1.409 -1.322 0.00 0.00 -0.252 N ATOM 21 C LIG 1 -6.679 -0.294 -0.519 0.00 0.00 +0.135 A ATOM 22 N LIG 1 -7.842 0.318 -0.629 0.00 0.00 -0.219 NA ATOM 23 C LIG 1 -8.543 -0.464 -1.498 0.00 0.00 +0.245 A ATOM 24 N LIG 1 -7.887 -1.534 -1.946 0.00 0.00 -0.158 NA ENDBRANCH 18 21 BRANCH 18 25 ATOM 25 C LIG 1 -5.764 1.179 1.387 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -6.954 1.015 2.349 0.00 0.00 +0.166 C ATOM 27 O LIG 1 -7.199 2.448 2.308 0.00 0.00 -0.379 OA ATOM 28 C LIG 1 -6.420 2.538 1.080 0.00 0.00 +0.166 C ENDBRANCH 18 25 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 1.392 -2.352 2.528 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.756 -1.532 3.409 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.310 -3.047 3.251 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.456 -3.259 2.131 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.399 -0.858 -0.229 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 5.985 0.372 0.302 0.00 0.00 -0.307 NA ATOM 35 H LIG 1 5.649 0.509 1.255 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 7.452 0.395 0.171 0.00 0.00 +0.017 C ATOM 37 C LIG 1 7.971 1.592 1.025 0.00 0.00 +0.022 C ATOM 38 C LIG 1 9.039 0.635 1.597 0.00 0.00 +0.004 C ATOM 39 C LIG 1 8.098 -0.534 1.236 0.00 0.00 +0.022 C ATOM 40 C LIG 1 7.969 0.354 -1.256 0.00 0.00 +0.027 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8