REMARK Name = BDB026187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.591 -0.302 -0.834 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.986 0.837 -0.253 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.397 0.884 -0.041 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.228 -0.193 -0.400 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.608 -1.310 -0.981 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.329 -2.380 -1.351 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.770 -1.371 -1.195 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 2.687 -0.137 -0.180 0.00 0.00 -0.023 C ATOM 9 C LIG 1 3.623 -1.219 -0.639 0.00 0.00 +0.145 C ATOM 10 N LIG 1 4.928 -0.756 -0.184 0.00 0.00 -0.277 N ATOM 11 C LIG 1 6.048 -1.358 -0.700 0.00 0.00 +0.305 C ATOM 12 N LIG 1 7.287 -0.957 -0.262 0.00 0.00 -0.285 N ATOM 13 C LIG 1 7.635 -0.372 1.026 0.00 0.00 +0.109 C ATOM 14 C LIG 1 9.099 -0.737 1.245 0.00 0.00 +0.020 C ATOM 15 C LIG 1 9.636 -0.860 -0.173 0.00 0.00 +0.020 C ATOM 16 C LIG 1 8.471 -1.512 -0.899 0.00 0.00 +0.109 C ATOM 17 O LIG 1 5.950 -2.243 -1.555 0.00 0.00 -0.252 OA ATOM 18 C LIG 1 4.843 0.539 0.458 0.00 0.00 +0.137 C ATOM 19 C LIG 1 3.385 0.838 0.423 0.00 0.00 -0.002 C ENDBRANCH 4 8 BRANCH 1 27 ATOM 20 C LIG 1 -4.785 -2.934 1.186 0.00 0.00 +0.026 C ATOM 21 C LIG 1 -3.718 -2.472 0.182 0.00 0.00 +0.071 C ATOM 22 N LIG 1 -3.830 -3.062 -1.168 0.00 0.00 -0.297 NA ATOM 23 C LIG 1 -4.322 -4.425 -1.245 0.00 0.00 +0.105 C ATOM 24 C LIG 1 -4.331 -2.152 -2.206 0.00 0.00 +0.071 C ATOM 25 C LIG 1 -5.838 -1.867 -2.115 0.00 0.00 +0.026 C ATOM 26 C LIG 1 -3.506 -0.830 -2.287 0.00 0.00 +0.123 C ATOM 27 N LIG 1 -3.004 -0.318 -0.984 0.00 0.00 -0.325 N ATOM 28 C LIG 1 -3.665 -0.913 0.203 0.00 0.00 +0.123 C ENDBRANCH 1 27 BRANCH 2 29 ATOM 29 N LIG 1 -1.864 1.898 0.053 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.821 1.690 -0.225 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.591 3.077 0.696 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.532 3.434 1.198 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.789 3.961 0.812 0.00 0.00 +0.062 A ATOM 34 C LIG 1 -3.304 4.388 2.110 0.00 0.00 +0.036 A ATOM 35 C LIG 1 -4.366 5.215 2.160 0.00 0.00 +0.080 A ATOM 36 C LIG 1 -5.008 5.696 0.911 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -5.975 6.446 0.940 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.449 5.244 -0.259 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -4.881 5.586 -1.111 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.364 4.405 -0.317 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.635 3.857 3.345 0.00 0.00 +0.372 C ATOM 42 F LIG 1 -2.734 2.500 3.392 0.00 0.00 -0.204 F ATOM 43 F LIG 1 -3.253 4.306 4.474 0.00 0.00 -0.204 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5