REMARK Name = BDB056229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.165 -0.735 0.327 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -1.545 -0.500 0.261 0.00 0.00 -0.289 N ATOM 3 O LIG 1 0.335 -1.235 1.337 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.672 -0.334 -0.911 0.00 0.00 +0.180 C BRANCH 4 8 ATOM 5 C LIG 1 4.995 -0.144 -0.996 0.00 0.00 +0.063 C ATOM 6 C LIG 1 4.233 -1.029 -1.993 0.00 0.00 +0.027 C ATOM 7 C LIG 1 2.765 -0.618 -2.094 0.00 0.00 +0.085 C ATOM 8 N LIG 1 2.111 -0.657 -0.779 0.00 0.00 -0.294 NA ATOM 9 C LIG 1 2.786 0.237 0.171 0.00 0.00 +0.085 C ATOM 10 C LIG 1 4.256 -0.150 0.345 0.00 0.00 +0.027 C BRANCH 5 12 ATOM 11 O LIG 1 6.822 -1.700 -1.296 0.00 0.00 -0.292 OA ATOM 12 C LIG 1 6.437 -0.627 -0.834 0.00 0.00 +0.166 C BRANCH 12 13 ATOM 13 C LIG 1 7.429 0.221 -0.099 0.00 0.00 +0.018 A ATOM 14 C LIG 1 7.222 1.585 0.154 0.00 0.00 +0.014 A ATOM 15 C LIG 1 8.191 2.326 0.839 0.00 0.00 +0.039 A ATOM 16 C LIG 1 9.361 1.708 1.264 0.00 0.00 +0.123 A ATOM 17 F LIG 1 10.284 2.424 1.918 0.00 0.00 -0.205 F ATOM 18 C LIG 1 9.586 0.360 1.016 0.00 0.00 +0.039 A ATOM 19 C LIG 1 8.622 -0.383 0.332 0.00 0.00 +0.014 A ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 2 20 ATOM 20 C LIG 1 -2.326 -0.892 1.445 0.00 0.00 +0.182 C BRANCH 20 21 ATOM 21 C LIG 1 -3.818 -1.113 1.212 0.00 0.00 +0.127 A ATOM 22 N LIG 1 -4.642 -0.067 1.534 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -4.266 0.822 1.839 0.00 0.00 +0.170 HD ATOM 24 C LIG 1 -5.983 -0.093 1.290 0.00 0.00 +0.257 A ATOM 25 O LIG 1 -6.703 0.885 1.448 0.00 0.00 -0.267 OA ATOM 26 C LIG 1 -6.500 -1.377 0.791 0.00 0.00 +0.064 A ATOM 27 C LIG 1 -7.974 -1.523 0.599 0.00 0.00 +0.202 C ATOM 28 O LIG 1 -8.361 -2.892 0.396 0.00 0.00 -0.375 OA ATOM 29 C LIG 1 -7.519 -3.550 -0.552 0.00 0.00 +0.166 C ATOM 30 C LIG 1 -6.099 -3.670 -0.000 0.00 0.00 +0.084 C ATOM 31 C LIG 1 -5.610 -2.348 0.535 0.00 0.00 +0.056 A ATOM 32 N LIG 1 -4.253 -2.225 0.710 0.00 0.00 -0.237 NA ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 2 33 ATOM 33 C LIG 1 -2.186 0.316 -0.776 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 C LIG 1 -2.571 1.701 -0.305 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -1.725 2.470 0.510 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -2.109 3.744 0.932 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.336 4.271 0.536 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.175 3.529 -0.291 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.792 2.257 -0.718 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8