REMARK Name = BDB060825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.138 -2.247 0.360 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 1.031 -3.147 0.472 0.00 0.00 +0.104 C ATOM 3 C LIG 1 2.093 -2.987 -0.632 0.00 0.00 +0.123 C ATOM 4 N LIG 1 2.564 -1.607 -0.751 0.00 0.00 -0.295 N ATOM 5 C LIG 1 3.818 -1.380 -1.299 0.00 0.00 +0.249 C ATOM 6 O LIG 1 4.561 -2.267 -1.709 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 1.642 -0.569 -0.277 0.00 0.00 +0.123 C ATOM 8 C LIG 1 0.177 -1.022 -0.407 0.00 0.00 +0.104 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.314 -0.001 -1.354 0.00 0.00 +0.072 A ATOM 10 C LIG 1 4.035 0.792 -2.461 0.00 0.00 +0.135 A ATOM 11 F LIG 1 3.276 0.332 -3.466 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.514 2.096 -2.521 0.00 0.00 +0.039 A ATOM 13 C LIG 1 5.293 2.599 -1.474 0.00 0.00 +0.007 A ATOM 14 C LIG 1 5.610 1.796 -0.364 0.00 0.00 -0.041 A ATOM 15 C LIG 1 5.099 0.489 -0.305 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 6.445 2.361 0.764 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 7.514 1.405 1.279 0.00 0.00 +0.074 A ATOM 18 C LIG 1 8.756 1.182 0.495 0.00 0.00 +0.011 A ATOM 19 C LIG 1 9.687 0.288 1.020 0.00 0.00 +0.050 A ATOM 20 C LIG 1 10.883 0.020 0.342 0.00 0.00 +0.014 A ATOM 21 C LIG 1 11.147 0.652 -0.872 0.00 0.00 +0.001 A ATOM 22 C LIG 1 10.220 1.548 -1.403 0.00 0.00 +0.001 A ATOM 23 C LIG 1 9.402 -0.375 2.303 0.00 0.00 +0.272 A ATOM 24 O LIG 1 10.197 -1.160 2.809 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 8.204 -0.057 2.895 0.00 0.00 -0.242 N ATOM 26 H LIG 1 7.992 -0.505 3.781 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 9.026 1.815 -0.724 0.00 0.00 +0.010 A ATOM 28 N LIG 1 7.274 0.808 2.411 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 29 ATOM 29 C LIG 1 -1.312 -2.954 -0.178 0.00 0.00 +0.127 C BRANCH 29 39 ATOM 30 C LIG 1 -2.988 -1.776 -2.620 0.00 0.00 +0.047 C ATOM 31 C LIG 1 -3.316 -1.603 -1.171 0.00 0.00 -0.013 A ATOM 32 C LIG 1 -4.441 -0.846 -0.691 0.00 0.00 +0.087 A ATOM 33 C LIG 1 -4.556 -0.848 0.695 0.00 0.00 +0.078 A ATOM 34 C LIG 1 -5.615 -0.145 1.303 0.00 0.00 +0.140 A ATOM 35 N LIG 1 -6.439 0.545 0.474 0.00 0.00 -0.211 NA ATOM 36 C LIG 1 -6.266 0.497 -0.858 0.00 0.00 +0.165 A ATOM 37 S LIG 1 -3.265 -1.744 1.394 0.00 0.00 -0.087 S ATOM 38 N LIG 1 -5.311 -0.186 -1.493 0.00 0.00 -0.226 NA ATOM 39 C LIG 1 -2.575 -2.127 -0.123 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 C LIG 1 -7.202 1.259 -1.679 0.00 0.00 +0.055 A ATOM 41 C LIG 1 -7.171 1.276 -3.061 0.00 0.00 +0.127 A ATOM 42 N LIG 1 -8.023 1.978 -3.846 0.00 0.00 -0.222 NA ATOM 43 C LIG 1 -8.941 2.713 -3.217 0.00 0.00 +0.213 A ATOM 44 N LIG 1 -9.091 2.767 -1.893 0.00 0.00 -0.222 NA ATOM 45 C LIG 1 -8.213 2.043 -1.157 0.00 0.00 +0.127 A BRANCH 43 46 ATOM 46 N LIG 1 -9.827 3.430 -3.991 0.00 0.00 -0.327 N ATOM 47 H LIG 1 -10.679 3.591 -3.474 0.00 0.00 +0.145 HD ATOM 48 H LIG 1 -9.906 3.002 -4.903 0.00 0.00 +0.145 HD ENDBRANCH 43 46 ENDBRANCH 36 40 BRANCH 34 49 ATOM 49 N LIG 1 -5.827 -0.067 2.678 0.00 0.00 -0.310 N ATOM 50 C LIG 1 -6.752 0.985 3.133 0.00 0.00 +0.134 C ATOM 51 C LIG 1 -6.857 0.934 4.665 0.00 0.00 +0.178 C ATOM 52 O LIG 1 -7.372 -0.309 5.169 0.00 0.00 -0.377 OA ATOM 53 C LIG 1 -7.223 -1.400 4.249 0.00 0.00 +0.178 C ATOM 54 C LIG 1 -5.927 -1.340 3.420 0.00 0.00 +0.134 C ENDBRANCH 34 49 ENDBRANCH 29 39 ENDBRANCH 1 29 TORSDOF 8