REMARK Name = BDB037821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.058 -1.902 -0.939 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.715 -1.072 -0.013 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.198 0.111 0.484 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.329 0.811 0.980 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -3.442 0.065 0.890 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.225 0.505 0.247 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.036 -0.745 -0.159 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.003 -1.165 0.504 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.273 -1.540 -1.246 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.831 -1.872 -2.297 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.740 1.157 1.520 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.251 2.468 1.457 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.750 3.096 2.599 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.750 2.417 3.809 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.226 3.021 4.906 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.262 1.120 3.900 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.760 0.489 2.760 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.811 -2.307 0.756 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.192 -2.150 0.946 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.993 -3.262 1.212 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.420 -4.529 1.310 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.043 -4.685 1.156 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.237 -3.576 0.889 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.365 -0.411 -0.680 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.425 -0.203 -1.669 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.500 -0.552 0.081 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.487 -0.869 1.264 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.793 -0.279 -0.600 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.846 0.241 0.165 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.091 0.519 -0.424 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.269 0.245 -1.789 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.227 -0.288 -2.550 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.991 -0.553 -1.959 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 8.222 1.066 0.411 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.809 1.980 1.332 0.00 0.00 -0.166 F ATOM 36 F LIG 1 9.180 1.692 -0.328 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.868 0.092 1.110 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.260 -4.141 -2.038 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.768 -2.707 -1.942 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.445 2.232 1.442 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 -3.237 2.953 0.462 0.00 0.00 -0.309 N ATOM 42 H LIG 1 -4.202 2.652 0.410 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -2.638 3.466 -0.675 0.00 0.00 +0.230 C ATOM 44 O LIG 1 -1.419 3.490 -0.820 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 -3.624 3.959 -1.723 0.00 0.00 +0.174 C ATOM 46 C LIG 1 -4.219 2.769 -2.471 0.00 0.00 +0.033 C BRANCH 45 47 ATOM 47 C LIG 1 -2.980 4.891 -2.659 0.00 0.00 +0.075 C ATOM 48 N LIG 1 -2.529 5.639 -3.423 0.00 0.00 -0.196 NA ENDBRANCH 45 47 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10