REMARK Name = BDB010281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.375 -1.192 1.360 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.013 -0.973 1.158 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.915 -1.681 1.904 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -2.193 -1.332 1.583 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -2.088 -0.451 0.619 0.00 0.00 +0.199 A ATOM 6 N LIG 1 -0.605 -2.610 2.818 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 0.714 -2.811 2.916 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.761 -0.215 0.306 0.00 0.00 -0.303 N ATOM 9 N LIG 1 1.692 -2.174 2.232 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -3.099 0.179 -0.018 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -2.944 0.744 -0.844 0.00 0.00 +0.149 HD BRANCH 10 12 ATOM 12 C LIG 1 -4.460 -0.334 0.103 0.00 0.00 +0.100 C ATOM 13 C LIG 1 -5.418 0.853 0.241 0.00 0.00 +0.033 C BRANCH 12 14 ATOM 14 C LIG 1 -4.745 -1.226 -1.096 0.00 0.00 -0.025 A ATOM 15 C LIG 1 -5.194 -0.727 -2.327 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -5.406 -1.592 -3.398 0.00 0.00 +0.124 A ATOM 17 F LIG 1 -5.836 -1.096 -4.566 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -5.174 -2.956 -3.280 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -4.714 -3.467 -2.070 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -4.497 -2.608 -0.989 0.00 0.00 +0.005 A ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 5 10 BRANCH 7 21 ATOM 21 C LIG 1 1.144 -3.870 3.897 0.00 0.00 +0.375 C ATOM 22 O LIG 1 0.422 -4.554 4.604 0.00 0.00 -0.242 OA BRANCH 21 23 ATOM 23 O LIG 1 2.487 -4.039 3.955 0.00 0.00 -0.475 OA ATOM 24 H LIG 1 2.601 -4.743 4.625 0.00 0.00 +0.296 HD ENDBRANCH 21 23 ENDBRANCH 7 21 BRANCH 1 25 ATOM 25 N LIG 1 2.393 -0.484 0.719 0.00 0.00 -0.307 N BRANCH 25 26 ATOM 26 C LIG 1 3.565 -1.304 0.329 0.00 0.00 +0.075 C ATOM 27 C LIG 1 4.666 -1.357 1.391 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 4.160 -0.780 -0.989 0.00 0.00 +0.009 C ATOM 29 C LIG 1 5.123 -1.738 -1.749 0.00 0.00 +0.005 C ATOM 30 C LIG 1 4.519 -1.193 -3.057 0.00 0.00 +0.001 C ATOM 31 C LIG 1 3.251 -0.857 -2.248 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 2.610 0.887 1.208 0.00 0.00 +0.133 C BRANCH 32 34 ATOM 33 C LIG 1 1.821 1.724 3.450 0.00 0.00 +0.005 C ATOM 34 C LIG 1 2.655 0.982 2.709 0.00 0.00 -0.016 C ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 1 25 BRANCH 8 35 ATOM 35 C LIG 1 -0.298 0.512 -0.867 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 -0.369 2.023 -0.777 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -0.825 2.727 0.347 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -0.856 4.125 0.353 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.424 4.857 -0.761 0.00 0.00 +0.055 A ATOM 40 C LIG 1 0.026 4.159 -1.889 0.00 0.00 +0.013 A ATOM 41 C LIG 1 0.056 2.762 -1.894 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -0.480 6.365 -0.754 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -0.180 6.902 0.462 0.00 0.00 -0.166 F ATOM 44 F LIG 1 0.385 6.939 -1.636 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.715 6.837 -1.079 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 13