REMARK Name = BDB040235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.561 0.935 1.301 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.723 1.235 1.760 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.198 2.261 2.212 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.522 0.011 1.623 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.854 -0.185 1.944 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.406 -1.450 1.708 0.00 0.00 -0.032 A ATOM 7 C LIG 1 2.591 -2.474 1.168 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.234 -2.261 0.854 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.719 -0.990 1.088 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.655 -0.450 0.850 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.040 2.215 0.579 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -2.917 1.375 0.768 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.658 1.833 1.200 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.533 3.190 1.493 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.612 4.057 1.325 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.838 3.577 0.864 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.456 1.634 0.035 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -6.752 2.309 0.622 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -6.808 1.191 1.681 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -8.046 0.730 1.967 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -6.216 1.474 2.862 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -5.989 0.319 0.713 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.468 1.611 -1.512 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -6.715 -0.629 -3.297 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -5.343 -0.540 -2.875 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -4.760 0.434 -2.102 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -3.479 0.146 -1.983 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -3.231 -1.033 -2.639 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -4.359 -1.429 -3.178 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 0.397 -3.358 0.252 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.869 -4.607 0.525 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.890 -3.348 0.701 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.323 -3.273 -1.103 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 4.857 -1.721 2.040 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 5.629 -2.230 0.901 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 6.492 -2.642 1.256 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 5.832 -1.182 -0.102 0.00 0.00 +0.055 C ATOM 38 C LIG 1 6.681 -1.775 -1.266 0.00 0.00 +0.030 C ATOM 39 C LIG 1 7.539 -0.543 -1.138 0.00 0.00 +0.020 C ATOM 40 C LIG 1 8.998 -0.593 -1.443 0.00 0.00 +0.169 C ATOM 41 O LIG 1 8.855 0.511 -2.382 0.00 0.00 -0.379 OA ATOM 42 C LIG 1 7.415 0.551 -2.154 0.00 0.00 +0.169 C ATOM 43 C LIG 1 7.060 -0.299 0.271 0.00 0.00 +0.030 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8