REMARK Name = BDB004885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.681 0.281 2.055 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.367 -0.459 2.292 0.00 0.00 -0.025 A ATOM 3 C LIG 1 0.866 0.001 1.794 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.069 -0.678 2.053 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.042 -1.826 2.840 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.835 -2.288 3.366 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.353 -1.608 3.101 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.242 -0.133 1.486 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.103 0.706 0.934 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.536 -0.609 1.591 0.00 0.00 +0.251 C ATOM 11 O LIG 1 4.885 -1.609 2.211 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.596 0.172 0.880 0.00 0.00 +0.072 A ATOM 13 C LIG 1 5.332 1.319 0.129 0.00 0.00 +0.136 A ATOM 14 F LIG 1 4.082 1.791 0.003 0.00 0.00 -0.205 F ATOM 15 C LIG 1 6.355 2.014 -0.517 0.00 0.00 +0.051 A ATOM 16 C LIG 1 7.683 1.574 -0.425 0.00 0.00 +0.058 A ATOM 17 C LIG 1 7.958 0.422 0.325 0.00 0.00 +0.013 A ATOM 18 C LIG 1 6.926 -0.270 0.970 0.00 0.00 +0.016 A BRANCH 16 19 ATOM 19 C LIG 1 8.780 2.333 -1.132 0.00 0.00 +0.418 C ATOM 20 F LIG 1 8.825 3.642 -0.761 0.00 0.00 -0.166 F ATOM 21 F LIG 1 8.618 2.332 -2.484 0.00 0.00 -0.166 F ATOM 22 F LIG 1 10.025 1.834 -0.901 0.00 0.00 -0.166 F ENDBRANCH 16 19 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 -2.853 -0.591 1.850 0.00 0.00 -0.322 N ATOM 24 H LIG 1 -3.711 -0.048 1.825 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 -5.100 -4.261 -0.372 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -3.983 -3.406 -0.257 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -4.006 -2.435 0.765 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -2.890 -1.575 0.852 0.00 0.00 +0.130 A ATOM 29 N LIG 1 -1.842 -1.698 0.029 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 -1.898 -2.660 -0.887 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -5.111 -2.365 1.653 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -6.197 -3.219 1.525 0.00 0.00 +0.002 A ATOM 33 N LIG 1 -2.918 -3.502 -1.082 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 -6.194 -4.161 0.510 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 -4.184 -5.494 -2.294 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -3.345 -4.925 -2.225 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -4.241 -6.226 -2.986 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 -5.214 -5.327 -1.418 0.00 0.00 +0.244 C ATOM 39 O LIG 1 -6.207 -6.043 -1.498 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 1 40 ATOM 40 C LIG 1 -1.705 1.521 1.129 0.00 0.00 +0.042 C BRANCH 40 41 ATOM 41 C LIG 1 -1.506 1.262 -0.370 0.00 0.00 +0.086 C BRANCH 41 42 ATOM 42 N LIG 1 -1.217 2.506 -1.122 0.00 0.00 -0.302 NA ATOM 43 C LIG 1 -2.388 3.396 -1.188 0.00 0.00 +0.084 C ATOM 44 C LIG 1 -2.069 4.685 -1.948 0.00 0.00 +0.015 C ATOM 45 C LIG 1 -1.541 4.392 -3.347 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -0.378 3.412 -3.276 0.00 0.00 +0.015 C ATOM 47 C LIG 1 -0.753 2.163 -2.479 0.00 0.00 +0.084 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 10