REMARK Name = BDB038402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.891 -2.744 -0.454 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.584 -2.452 -0.304 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -2.211 -1.176 -0.060 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -3.146 -0.166 0.103 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -4.504 -0.451 -0.052 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.871 -1.767 -0.330 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.828 -0.921 -0.004 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -0.196 0.310 0.081 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.652 1.438 0.153 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.248 0.039 0.026 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.296 0.940 0.082 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.599 0.437 -0.038 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.798 -0.958 -0.196 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.719 -1.863 -0.242 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.438 -1.332 -0.127 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.111 -2.021 -0.155 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.931 -3.343 -0.417 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.239 -3.695 -0.541 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.308 -3.822 -1.529 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.441 -4.064 0.625 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 4.786 1.372 0.026 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 5.367 1.358 1.361 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.677 0.416 1.610 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 6.449 2.324 1.605 0.00 0.00 +0.082 C ATOM 25 C LIG 1 7.457 1.739 2.625 0.00 0.00 +0.131 C ATOM 26 C LIG 1 8.412 0.891 1.784 0.00 0.00 +0.033 C ATOM 27 C LIG 1 8.371 1.489 0.379 0.00 0.00 +0.004 C ATOM 28 C LIG 1 7.397 2.660 0.451 0.00 0.00 +0.021 C BRANCH 25 29 ATOM 29 O LIG 1 6.837 0.933 3.617 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 6.013 1.397 3.875 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 31 ATOM 31 C LIG 1 -5.512 0.615 0.049 0.00 0.00 -0.007 A ATOM 32 C LIG 1 -5.718 1.555 -0.989 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -6.702 2.548 -0.850 0.00 0.00 +0.031 A ATOM 34 C LIG 1 -7.473 2.628 0.313 0.00 0.00 +0.052 A ATOM 35 C LIG 1 -7.267 1.710 1.345 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -6.299 0.710 1.210 0.00 0.00 +0.010 A BRANCH 32 37 ATOM 37 C LIG 1 -4.945 1.515 -2.226 0.00 0.00 +0.164 A ATOM 38 N LIG 1 -3.814 2.249 -2.490 0.00 0.00 -0.317 N ATOM 39 C LIG 1 -3.125 3.176 -1.629 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -3.422 1.908 -3.747 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -4.258 1.029 -4.245 0.00 0.00 -0.138 NA ATOM 42 N LIG 1 -5.214 0.777 -3.286 0.00 0.00 -0.129 NA ENDBRANCH 32 37 BRANCH 34 43 ATOM 43 C LIG 1 -8.467 3.652 0.446 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -9.264 4.489 0.551 0.00 0.00 -0.191 NA ENDBRANCH 34 43 ENDBRANCH 5 31 BRANCH 1 45 ATOM 45 N LIG 1 -4.306 -4.063 -0.715 0.00 0.00 -0.329 N ATOM 46 H LIG 1 -4.917 -4.042 -1.527 0.00 0.00 +0.147 HD BRANCH 45 48 ATOM 47 C LIG 1 -2.729 -5.532 0.473 0.00 0.00 +0.024 C ATOM 48 C LIG 1 -3.246 -5.054 -0.875 0.00 0.00 +0.099 C ENDBRANCH 45 48 ENDBRANCH 1 45 TORSDOF 11