REMARK Name = BDB018014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.627 0.838 -0.037 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.758 -0.115 0.507 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.964 -0.714 1.563 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.560 -0.527 -0.357 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.637 -0.955 0.520 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.854 -0.622 -0.364 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.166 -0.551 0.384 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.045 -1.508 -0.128 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.320 -1.687 0.366 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.713 -0.858 1.418 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.846 0.116 1.944 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.293 -1.028 2.081 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.453 -2.200 -1.175 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -3.889 -2.930 -1.719 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.558 0.278 1.423 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.456 0.671 -0.999 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.159 -1.749 -1.418 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -1.425 -2.158 -2.306 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.017 0.529 -1.316 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.739 1.843 -1.230 0.00 0.00 +0.039 C ATOM 21 C LIG 1 2.229 1.552 -1.245 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.610 -2.361 1.104 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.107 -2.569 2.403 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.586 -1.522 3.095 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.121 -3.837 2.984 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.748 -4.070 4.571 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -0.634 -4.932 2.275 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.139 -4.751 0.985 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.127 -3.478 0.404 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 CA LIG 1 6.399 1.690 1.670 0.00 0.00 +0.147 A ATOM 31 N LIG 1 5.447 1.135 2.455 0.00 0.00 -0.247 NA ATOM 32 C LIG 1 4.245 0.867 1.875 0.00 0.00 +0.135 A ATOM 33 C LIG 1 3.917 1.128 0.540 0.00 0.00 +0.054 A ATOM 34 C LIG 1 4.940 1.703 -0.229 0.00 0.00 +0.027 A ATOM 35 C LIG 1 6.188 1.987 0.332 0.00 0.00 +0.037 A BRANCH 30 37 ATOM 36 O LIG 1 8.677 2.486 1.680 0.00 0.00 -0.243 OA ATOM 37 C LIG 1 7.731 1.992 2.272 0.00 0.00 +0.355 C BRANCH 37 38 ATOM 38 OXT LIG 1 7.820 1.667 3.576 0.00 0.00 -0.476 OA ATOM 39 HXT LIG 1 8.729 1.911 3.837 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 16 40 ATOM 40 C LIG 1 -2.299 1.042 -2.143 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.186 2.505 -2.457 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.536 2.988 -3.732 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.025 3.076 -3.576 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 6