REMARK Name = BDB035563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.208 1.867 1.289 0.00 0.00 +0.123 A ATOM 2 C LIG 1 -3.955 0.969 0.529 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -3.342 0.033 -0.326 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.925 0.062 -0.369 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.145 0.963 0.374 0.00 0.00 +0.041 A ATOM 6 C LIG 1 -1.818 1.878 1.190 0.00 0.00 +0.069 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.275 0.963 0.304 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.077 0.042 -0.378 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.788 -0.951 -1.019 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.471 0.465 -0.189 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.625 -0.115 -0.681 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.852 0.488 -0.367 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.872 1.644 0.450 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.686 2.220 0.948 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.485 1.604 0.607 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.085 1.969 0.979 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.706 3.451 1.812 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.037 4.490 1.241 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.107 3.244 3.017 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.956 3.912 2.086 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.143 -0.123 -0.872 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.528 -1.242 -0.022 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.675 -0.896 0.925 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.595 -2.134 -0.502 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.634 -1.479 -1.448 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.481 -2.719 -2.361 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.100 -2.967 -1.714 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.170 -2.953 0.648 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 5 7 BRANCH 3 29 ATOM 29 C LIG 1 -4.175 -1.014 -1.233 0.00 0.00 +0.060 C ATOM 30 C LIG 1 -3.829 -2.535 -1.016 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -5.001 -2.597 -0.012 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -5.625 -1.420 -0.795 0.00 0.00 +0.051 C BRANCH 29 33 ATOM 33 C LIG 1 -4.114 -0.584 -2.754 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -4.607 0.559 -3.322 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -5.295 1.644 -2.681 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -4.312 0.479 -4.648 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -3.680 -0.644 -4.890 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -3.550 -1.312 -3.696 0.00 0.00 -0.134 NA ENDBRANCH 29 33 BRANCH 31 39 ATOM 39 O LIG 1 -5.791 -3.803 0.007 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -5.155 -4.948 0.558 0.00 0.00 +0.194 C ENDBRANCH 31 39 ENDBRANCH 3 29 BRANCH 1 41 ATOM 41 O LIG 1 -3.752 2.822 2.105 0.00 0.00 -0.485 OA BRANCH 41 42 ATOM 42 C LIG 1 -4.869 2.414 2.908 0.00 0.00 +0.193 C ATOM 43 C LIG 1 -6.119 3.121 2.389 0.00 0.00 +0.056 C BRANCH 42 45 ATOM 44 C LIG 1 -3.577 3.453 4.852 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -4.633 2.794 4.354 0.00 0.00 +0.009 C ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 11