REMARK Name = BDB045936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.083 0.837 0.602 0.00 0.00 -0.282 N ATOM 2 H LIG 1 -0.301 1.393 1.419 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 1.222 0.396 0.476 0.00 0.00 +0.248 C ATOM 4 O LIG 1 1.659 -0.392 -0.355 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -3.450 0.039 -1.825 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -2.201 -0.464 -2.200 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -1.070 -0.219 -1.411 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -1.172 0.539 -0.243 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -2.422 1.058 0.119 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -3.555 0.815 -0.666 0.00 0.00 +0.015 A BRANCH 5 12 ATOM 11 O LIG 1 -4.470 -0.492 -3.886 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 -4.625 -0.245 -2.696 0.00 0.00 +0.244 C ATOM 13 N LIG 1 -5.856 -0.243 -2.079 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -5.899 -0.304 -1.071 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -7.039 -0.623 -2.814 0.00 0.00 +0.139 C BRANCH 15 16 ATOM 16 C LIG 1 -8.277 -0.336 -2.005 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -8.825 -1.316 -1.166 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -9.954 -1.034 -0.391 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -10.546 0.238 -0.428 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -9.995 1.217 -1.268 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -8.867 0.935 -2.043 0.00 0.00 +0.006 A BRANCH 19 22 ATOM 22 C LIG 1 -11.778 0.532 0.392 0.00 0.00 +0.417 C ATOM 23 F LIG 1 -12.926 0.202 -0.260 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -11.901 1.849 0.723 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -11.808 -0.150 1.573 0.00 0.00 -0.166 F ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 12 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 2.165 0.928 1.498 0.00 0.00 +0.037 A ATOM 27 C LIG 1 3.188 0.088 1.958 0.00 0.00 +0.018 A ATOM 28 C LIG 1 4.129 0.555 2.886 0.00 0.00 -0.029 A ATOM 29 C LIG 1 4.030 1.876 3.347 0.00 0.00 +0.005 A ATOM 30 C LIG 1 3.014 2.716 2.888 0.00 0.00 +0.001 A ATOM 31 C LIG 1 2.085 2.248 1.958 0.00 0.00 +0.013 A BRANCH 28 32 ATOM 32 C LIG 1 5.271 -0.321 3.334 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 N LIG 1 6.507 0.004 2.650 0.00 0.00 -0.257 N ATOM 34 C LIG 1 6.666 -0.004 1.212 0.00 0.00 +0.121 C ATOM 35 C LIG 1 8.087 0.527 1.102 0.00 0.00 +0.256 C ATOM 36 O LIG 1 8.720 0.115 2.324 0.00 0.00 -0.448 OA ATOM 37 C LIG 1 7.737 -0.091 3.254 0.00 0.00 +0.404 C ATOM 38 O LIG 1 7.954 -0.334 4.428 0.00 0.00 -0.226 OA BRANCH 34 39 ATOM 39 C LIG 1 6.529 -1.417 0.610 0.00 0.00 +0.061 C BRANCH 39 40 ATOM 40 C LIG 1 6.476 -1.409 -0.899 0.00 0.00 -0.045 A ATOM 41 C LIG 1 5.308 -1.006 -1.563 0.00 0.00 +0.004 A ATOM 42 C LIG 1 5.257 -0.988 -2.957 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.371 -1.371 -3.702 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.536 -1.777 -3.053 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.589 -1.797 -1.657 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 3 26 TORSDOF 10