REMARK Name = BDB035532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.445 -0.899 -0.869 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.431 0.110 -0.493 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.272 1.315 -0.431 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.693 -0.548 -0.130 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.874 0.024 0.302 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.952 -0.827 0.588 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.795 -2.227 0.445 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.582 -2.796 0.006 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.535 -1.924 -0.279 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.145 -2.221 -0.747 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.760 -1.800 -1.862 0.00 0.00 +0.217 A ATOM 12 N LIG 1 -2.470 -1.907 -1.490 0.00 0.00 -0.198 NA ATOM 13 C LIG 1 -1.779 -0.765 -1.295 0.00 0.00 +0.132 A ATOM 14 C LIG 1 -2.363 0.484 -1.501 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -3.710 0.613 -1.891 0.00 0.00 -0.025 A ATOM 16 C LIG 1 -4.406 -0.592 -2.063 0.00 0.00 +0.072 A BRANCH 15 17 ATOM 17 C LIG 1 -4.417 2.033 -2.112 0.00 0.00 +0.066 C ATOM 18 C LIG 1 -5.201 2.200 -3.461 0.00 0.00 +0.095 C ATOM 19 C LIG 1 -4.680 3.644 -3.552 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -4.277 4.039 -4.780 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -5.506 4.608 -3.089 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -3.546 3.237 -2.592 0.00 0.00 +0.095 C BRANCH 17 23 ATOM 23 C LIG 1 -5.302 2.381 -0.842 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -4.889 2.636 0.438 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -3.552 2.652 0.967 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -6.023 2.852 1.161 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.071 2.727 0.383 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.618 2.424 -0.878 0.00 0.00 -0.134 NA ENDBRANCH 17 23 ENDBRANCH 15 17 BRANCH 11 29 ATOM 29 O LIG 1 -4.516 -2.936 -2.067 0.00 0.00 -0.477 OA BRANCH 29 31 ATOM 30 C LIG 1 -4.754 -5.308 -2.054 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -3.809 -4.147 -1.800 0.00 0.00 +0.227 C ENDBRANCH 29 31 ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 2.413 -4.284 -0.142 0.00 0.00 +0.418 C ATOM 33 F LIG 1 3.538 -4.994 0.148 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.060 -4.639 -1.408 0.00 0.00 -0.166 F ATOM 35 F LIG 1 1.437 -4.775 0.669 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.258 -0.247 1.086 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 N LIG 1 5.158 0.057 2.512 0.00 0.00 -0.307 NA ATOM 38 H LIG 1 4.981 -0.806 3.025 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 6.313 0.818 3.009 0.00 0.00 +0.017 C ATOM 40 C LIG 1 6.210 2.296 2.535 0.00 0.00 +0.022 C ATOM 41 C LIG 1 6.470 2.718 3.996 0.00 0.00 +0.004 C ATOM 42 C LIG 1 5.928 1.338 4.427 0.00 0.00 +0.022 C ATOM 43 C LIG 1 7.646 0.101 2.916 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 9