REMARK Name = BDB030579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.019 -0.381 0.124 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -1.087 0.318 0.606 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.277 1.587 0.207 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.957 -0.329 1.482 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.714 -1.614 1.834 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.633 -2.209 1.312 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.248 -1.661 0.470 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 0.866 0.246 -0.810 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.037 1.221 -0.532 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.117 -0.443 -1.104 0.00 0.00 +0.112 C BRANCH 10 12 ATOM 11 C LIG 1 2.387 0.944 -3.206 0.00 0.00 +0.015 C ATOM 12 C LIG 1 3.089 0.462 -1.917 0.00 0.00 +0.012 C ATOM 13 C LIG 1 3.586 1.686 -1.101 0.00 0.00 +0.136 C ATOM 14 C LIG 1 4.525 1.273 0.050 0.00 0.00 +0.116 C ATOM 15 N LIG 1 5.674 0.487 -0.418 0.00 0.00 -0.292 NA ATOM 16 C LIG 1 5.247 -0.715 -1.142 0.00 0.00 +0.085 C ATOM 17 C LIG 1 4.337 -0.363 -2.325 0.00 0.00 +0.026 C BRANCH 13 18 ATOM 18 O LIG 1 2.485 2.433 -0.571 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 2.840 3.297 -0.290 0.00 0.00 +0.210 HD ENDBRANCH 13 18 BRANCH 15 20 ATOM 20 C LIG 1 6.564 0.169 0.720 0.00 0.00 +0.180 C BRANCH 20 21 ATOM 21 C LIG 1 7.917 -0.364 0.243 0.00 0.00 +0.225 C ATOM 22 O LIG 1 8.790 0.327 -0.275 0.00 0.00 -0.275 OA ATOM 23 N LIG 1 8.121 -1.704 0.432 0.00 0.00 -0.328 N ATOM 24 H LIG 1 7.344 -2.337 0.560 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 8.966 -2.079 0.020 0.00 0.00 +0.145 HD ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 26 ATOM 26 N LIG 1 -3.079 0.314 2.060 0.00 0.00 -0.305 N BRANCH 26 27 ATOM 27 C LIG 1 -3.417 1.716 1.761 0.00 0.00 +0.075 C ATOM 28 C LIG 1 -2.637 2.848 2.379 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -4.056 2.611 2.792 0.00 0.00 +0.024 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -4.168 -0.565 2.501 0.00 0.00 +0.142 C BRANCH 30 31 ATOM 31 C LIG 1 -5.138 -0.886 1.379 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -6.281 -0.099 1.176 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -7.168 -0.386 0.135 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -6.925 -1.460 -0.733 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -5.785 -2.251 -0.527 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -4.900 -1.964 0.515 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -7.887 -1.786 -1.848 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -8.645 -0.721 -2.235 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -8.768 -2.765 -1.502 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -7.264 -2.226 -2.978 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 4 26 TORSDOF 11