REMARK Name = BDB028940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.071 -3.847 -1.764 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -4.308 -3.049 -0.829 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.782 -1.765 -0.534 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.803 -1.288 -1.019 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.944 -1.055 0.410 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.998 0.234 1.008 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -2.905 0.319 1.856 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -2.204 -0.860 1.780 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.829 -1.700 0.899 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.383 -2.941 0.593 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.153 -3.559 -0.254 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.940 1.325 0.830 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.499 1.969 1.942 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.401 3.030 1.768 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.750 3.452 0.484 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.187 2.812 -0.623 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.601 3.314 -2.223 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.288 1.756 -0.455 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.939 3.699 2.969 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.809 4.898 3.167 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.568 2.882 3.869 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.880 1.956 3.608 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.055 3.349 4.623 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.663 4.458 0.316 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.721 4.656 -0.637 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.008 -1.184 2.535 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.252 -0.935 1.731 0.00 0.00 +0.237 C ATOM 28 N LIG 1 0.479 -1.878 0.741 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.290 -2.523 0.543 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 0.977 0.024 1.989 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 1.594 -1.961 -0.134 0.00 0.00 +0.057 A ATOM 32 C LIG 1 1.572 -2.885 -1.179 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 0.237 -3.938 -1.461 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 2.672 -2.953 -2.014 0.00 0.00 +0.134 A ATOM 35 N LIG 1 3.771 -2.175 -1.884 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 3.806 -1.271 -0.883 0.00 0.00 +0.123 A ATOM 37 C LIG 1 2.737 -1.167 0.013 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 4.949 -0.478 -0.717 0.00 0.00 -0.306 N ATOM 39 C LIG 1 6.056 -0.828 -1.642 0.00 0.00 +0.180 C ATOM 40 C LIG 1 7.240 0.096 -1.537 0.00 0.00 +0.128 A ATOM 41 N LIG 1 7.155 1.262 -0.824 0.00 0.00 -0.331 N ATOM 42 C LIG 1 8.346 1.917 -0.916 0.00 0.00 +0.119 A ATOM 43 C LIG 1 9.149 1.109 -1.708 0.00 0.00 +0.162 A ATOM 44 C LIG 1 5.976 1.669 -0.086 0.00 0.00 +0.142 C ATOM 45 N LIG 1 8.430 -0.020 -2.093 0.00 0.00 -0.227 NA ATOM 46 C LIG 1 4.713 0.975 -0.614 0.00 0.00 +0.128 C BRANCH 43 47 ATOM 47 C LIG 1 10.568 1.353 -2.138 0.00 0.00 +0.436 C ATOM 48 F LIG 1 11.329 1.827 -1.112 0.00 0.00 -0.164 F ATOM 49 F LIG 1 11.192 0.238 -2.599 0.00 0.00 -0.164 F ATOM 50 F LIG 1 10.639 2.284 -3.127 0.00 0.00 -0.164 F ENDBRANCH 43 47 ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 8