REMARK Name = BDB040669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.480 -0.712 -2.696 0.00 0.00 -0.215 N ATOM 2 C LIG 1 0.426 -1.556 -2.115 0.00 0.00 +0.252 C ATOM 3 O LIG 1 0.179 -2.402 -1.265 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 1.804 -1.233 -2.701 0.00 0.00 +0.141 C ATOM 5 C LIG 1 2.778 -0.718 -1.680 0.00 0.00 -0.009 A ATOM 6 C LIG 1 3.703 -1.717 -1.357 0.00 0.00 -0.008 A ATOM 7 C LIG 1 4.707 -1.499 -0.425 0.00 0.00 +0.015 A ATOM 8 C LIG 1 4.791 -0.247 0.203 0.00 0.00 -0.012 A ATOM 9 C LIG 1 3.842 0.749 -0.118 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.389 -2.984 -2.095 0.00 0.00 +0.199 C ATOM 11 F LIG 1 4.475 -3.624 -2.598 0.00 0.00 -0.240 F ATOM 12 C LIG 1 2.830 0.518 -1.057 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.526 -2.466 -3.252 0.00 0.00 +0.082 C ATOM 14 N LIG 1 1.450 -0.271 -3.708 0.00 0.00 -0.281 N ATOM 15 H LIG 1 2.105 0.341 -4.178 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 0.129 0.102 -3.599 0.00 0.00 +0.310 C ATOM 17 O LIG 1 -0.376 1.021 -4.221 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 18 ATOM 18 C LIG 1 5.835 0.007 1.184 0.00 0.00 +0.056 A ATOM 19 C LIG 1 6.550 -0.867 2.037 0.00 0.00 +0.240 A ATOM 20 F LIG 1 6.349 -2.190 2.099 0.00 0.00 -0.182 F ATOM 21 N LIG 1 7.457 -0.246 2.793 0.00 0.00 -0.141 NA ATOM 22 N LIG 1 7.330 1.040 2.426 0.00 0.00 -0.271 N ATOM 23 C LIG 1 8.170 2.039 3.043 0.00 0.00 +0.172 C ATOM 24 C LIG 1 6.379 1.246 1.466 0.00 0.00 +0.119 A ENDBRANCH 8 18 BRANCH 1 25 ATOM 25 C LIG 1 -1.844 -0.561 -2.246 0.00 0.00 +0.213 C BRANCH 25 27 ATOM 26 N LIG 1 -3.059 0.543 -0.338 0.00 0.00 -0.279 N ATOM 27 C LIG 1 -1.872 0.418 -1.062 0.00 0.00 +0.235 C ATOM 28 O LIG 1 -0.880 1.093 -0.769 0.00 0.00 -0.274 OA BRANCH 26 32 ATOM 29 C LIG 1 -4.694 4.487 0.754 0.00 0.00 +0.105 C ATOM 30 N LIG 1 -4.272 3.182 0.255 0.00 0.00 -0.301 NA ATOM 31 C LIG 1 -4.450 2.136 1.289 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -3.071 1.542 0.853 0.00 0.00 +0.158 C ATOM 33 C LIG 1 -2.797 3.020 0.402 0.00 0.00 +0.120 C BRANCH 32 34 ATOM 34 C LIG 1 -2.307 1.053 2.072 0.00 0.00 +0.413 C ATOM 35 F LIG 1 -1.115 0.492 1.770 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -2.072 2.065 2.946 0.00 0.00 -0.168 F ATOM 37 F LIG 1 -3.033 0.122 2.740 0.00 0.00 -0.168 F ENDBRANCH 32 34 ENDBRANCH 26 32 BRANCH 26 38 ATOM 38 C LIG 1 -4.273 -0.217 -0.643 0.00 0.00 +0.144 C BRANCH 38 39 ATOM 39 C LIG 1 -4.570 -1.308 0.358 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -3.579 -2.209 0.784 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -3.887 -3.229 1.688 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -5.186 -3.360 2.159 0.00 0.00 +0.123 A ATOM 43 F LIG 1 -5.481 -4.340 3.023 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -6.186 -2.493 1.740 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -5.882 -1.472 0.838 0.00 0.00 +0.008 A ENDBRANCH 38 39 ENDBRANCH 26 38 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 7