REMARK Name = BDB031138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.361 0.782 -1.112 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.454 -0.250 -1.169 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -1.217 -1.315 -0.198 0.00 0.00 +0.145 C ATOM 4 C LIG 1 -0.633 -2.417 -1.081 0.00 0.00 +0.063 C ATOM 5 C LIG 1 0.207 -1.663 -2.121 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.394 -0.249 -2.169 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.241 1.781 -1.830 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.230 -0.849 0.841 0.00 0.00 +0.129 A ATOM 9 N LIG 1 -0.575 -0.069 1.917 0.00 0.00 -0.346 N ATOM 10 H LIG 1 -1.494 0.313 2.128 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 0.560 0.170 2.640 0.00 0.00 +0.117 A ATOM 12 C LIG 1 1.587 -0.481 1.983 0.00 0.00 +0.143 A ATOM 13 N LIG 1 1.067 -1.103 0.860 0.00 0.00 -0.226 NA BRANCH 12 14 ATOM 14 C LIG 1 3.001 -0.458 2.405 0.00 0.00 +0.266 C ATOM 15 N LIG 1 3.936 -1.273 1.750 0.00 0.00 -0.295 N ATOM 16 C LIG 1 3.608 -2.173 0.655 0.00 0.00 +0.132 C ATOM 17 O LIG 1 3.348 0.285 3.327 0.00 0.00 -0.268 OA BRANCH 15 18 ATOM 18 C LIG 1 5.351 -1.031 2.008 0.00 0.00 +0.143 C BRANCH 18 19 ATOM 19 C LIG 1 5.982 -0.145 0.959 0.00 0.00 -0.027 A ATOM 20 C LIG 1 6.769 -0.694 -0.064 0.00 0.00 +0.043 A ATOM 21 C LIG 1 7.328 0.136 -1.031 0.00 0.00 +0.124 A ATOM 22 F LIG 1 8.079 -0.401 -2.002 0.00 0.00 -0.205 F ATOM 23 C LIG 1 7.121 1.509 -1.007 0.00 0.00 +0.038 A ATOM 24 C LIG 1 6.338 2.066 0.002 0.00 0.00 +0.003 A ATOM 25 C LIG 1 5.771 1.243 0.979 0.00 0.00 +0.005 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 0.123 -2.327 -3.380 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.792 -2.257 -3.701 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -3.599 0.641 -0.190 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -3.446 3.783 1.934 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -3.314 2.325 1.591 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -3.833 1.977 0.367 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -3.893 2.722 -0.322 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -2.776 1.515 2.343 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -4.859 0.090 -0.933 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -4.594 -1.325 -1.484 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -5.301 0.989 -2.105 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -6.032 -0.011 0.067 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 8