REMARK Name = BDB018041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.640 -0.250 0.201 0.00 0.00 -0.270 N ATOM 2 C LIG 1 2.313 0.968 0.804 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.710 1.428 1.866 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 1.370 1.732 -0.104 0.00 0.00 +0.104 C ATOM 5 C LIG 1 0.081 2.122 0.634 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.048 1.511 -0.236 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.319 1.271 0.545 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.356 2.027 -0.009 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -4.635 2.022 0.504 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.866 1.220 1.623 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.837 0.454 2.198 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.444 1.166 2.311 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -2.903 2.737 -1.111 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -3.463 3.346 -1.689 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.548 0.477 1.658 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -0.404 0.283 -0.800 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -1.553 2.502 -1.350 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -0.908 2.977 -2.273 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.962 0.722 -1.170 0.00 0.00 +0.088 C ATOM 20 C LIG 1 2.037 -0.359 -1.105 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -0.064 3.592 1.002 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -0.660 3.936 2.227 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.080 2.959 3.047 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -0.833 5.269 2.604 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -1.576 5.668 4.105 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -0.412 6.291 1.758 0.00 0.00 +0.023 A ATOM 27 C LIG 1 0.177 5.973 0.535 0.00 0.00 +0.002 A ATOM 28 C LIG 1 0.347 4.637 0.159 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 5.272 -3.239 1.718 0.00 0.00 +0.059 A ATOM 30 C LIG 1 4.898 -2.158 2.518 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.034 -1.173 2.020 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.523 -1.240 0.716 0.00 0.00 +0.036 A ATOM 33 C LIG 1 3.910 -2.336 -0.074 0.00 0.00 +0.024 A ATOM 34 C LIG 1 4.774 -3.324 0.417 0.00 0.00 +0.017 A BRANCH 29 36 ATOM 35 O LIG 1 6.659 -4.253 3.406 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 6.187 -4.258 2.284 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 6.473 -5.243 1.413 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.078 -5.827 1.918 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 16 39 ATOM 39 C LIG 1 -1.083 -0.374 -1.932 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -2.258 -1.303 -1.542 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.850 -2.420 -0.565 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -1.011 -3.517 -1.218 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -1.700 -4.097 -2.448 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -2.084 -3.012 -3.448 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -2.919 -1.913 -2.795 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 6