REMARK Name = BDB044151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.340 0.408 1.925 0.00 0.00 -0.304 N ATOM 2 H LIG 1 -0.613 0.885 2.777 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.294 -0.341 1.262 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.062 -1.023 0.265 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.721 -0.202 1.828 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.626 -0.932 0.935 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.182 -1.634 0.347 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.925 -0.546 0.719 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -5.447 0.362 1.373 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.705 -1.365 -0.333 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -7.048 -0.808 -0.442 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -7.150 0.197 -0.373 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -8.172 -1.524 -0.192 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -8.212 -2.728 0.002 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -9.223 -0.675 -0.188 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -10.577 -1.155 0.019 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -10.741 -1.755 1.418 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -10.991 -2.140 -1.082 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.455 0.099 -0.091 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.012 -1.453 -1.705 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -4.774 -0.128 -2.397 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.516 0.489 -2.349 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.300 1.708 -2.993 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.338 2.324 -3.693 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.592 1.720 -3.747 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.809 0.499 -3.105 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.815 -0.722 3.276 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -3.436 0.272 4.205 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -4.670 0.842 3.992 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -5.278 0.689 3.190 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -4.912 1.693 5.034 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -3.915 1.704 5.889 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -3.000 0.817 5.395 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.081 0.434 1.561 0.00 0.00 +0.146 C BRANCH 34 35 ATOM 35 C LIG 1 1.765 -0.887 2.008 0.00 0.00 +0.231 C ATOM 36 O LIG 1 1.110 -1.906 2.264 0.00 0.00 -0.289 OA BRANCH 35 37 ATOM 37 C LIG 1 3.279 -0.829 2.207 0.00 0.00 +0.381 C ATOM 38 F LIG 1 3.607 0.345 2.850 0.00 0.00 -0.187 F ATOM 39 F LIG 1 3.706 -1.803 3.075 0.00 0.00 -0.187 F BRANCH 37 42 ATOM 40 N LIG 1 5.279 -0.257 0.906 0.00 0.00 -0.298 N ATOM 41 H LIG 1 5.707 -0.163 1.824 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 4.064 -0.929 0.884 0.00 0.00 +0.291 C ATOM 43 O LIG 1 3.648 -1.505 -0.118 0.00 0.00 -0.269 OA BRANCH 40 44 ATOM 44 C LIG 1 6.209 -0.293 -0.224 0.00 0.00 +0.162 C BRANCH 44 45 ATOM 45 C LIG 1 7.284 -1.381 0.019 0.00 0.00 +0.234 C ATOM 46 N LIG 1 8.170 -1.554 -1.012 0.00 0.00 -0.308 N ATOM 47 H LIG 1 8.199 -0.906 -1.793 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 7.337 -2.043 1.056 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 9.325 -2.422 -0.914 0.00 0.00 +0.159 C BRANCH 49 50 ATOM 50 C LIG 1 10.420 -1.973 -1.862 0.00 0.00 +0.058 A ATOM 51 N LIG 1 10.248 -0.776 -2.499 0.00 0.00 -0.258 NA ATOM 52 C LIG 1 11.242 -0.360 -3.315 0.00 0.00 +0.111 A ATOM 53 C LIG 1 12.409 -1.076 -3.532 0.00 0.00 +0.020 A ATOM 54 C LIG 1 12.566 -2.292 -2.876 0.00 0.00 +0.003 A ATOM 55 C LIG 1 11.561 -2.752 -2.028 0.00 0.00 +0.025 A ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 6.793 1.116 -0.513 0.00 0.00 +0.015 C ATOM 57 C LIG 1 5.712 1.990 -1.168 0.00 0.00 +0.010 C BRANCH 56 59 ATOM 58 C LIG 1 8.566 1.200 1.363 0.00 0.00 +0.004 C ATOM 59 C LIG 1 7.369 1.872 0.704 0.00 0.00 +0.002 C ENDBRANCH 56 59 ENDBRANCH 44 56 ENDBRANCH 40 44 ENDBRANCH 37 42 ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 60 ATOM 60 C LIG 1 1.355 0.834 0.102 0.00 0.00 +0.033 C BRANCH 60 61 ATOM 61 C LIG 1 1.022 2.297 -0.272 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -0.461 2.650 -0.172 0.00 0.00 +0.007 C ATOM 63 C LIG 1 1.503 2.566 -1.702 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 34 60 ENDBRANCH 1 34 TORSDOF 22