REMARK Name = BDB039954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.049 -1.763 0.862 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -0.974 -1.098 0.224 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.175 -0.658 0.902 0.00 0.00 +0.037 A ATOM 4 C LIG 1 0.242 -0.894 2.280 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.799 -1.536 2.949 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.925 -1.961 2.248 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.238 0.002 0.226 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.293 0.320 -1.135 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.493 0.142 -2.035 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.585 0.976 -1.370 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.100 1.470 -2.555 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.370 2.063 -2.523 0.00 0.00 -0.033 A ATOM 13 C LIG 1 5.082 2.124 -1.300 0.00 0.00 +0.017 A ATOM 14 C LIG 1 4.542 1.616 -0.102 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.275 1.041 -0.166 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.450 0.424 0.916 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 5.293 1.688 1.200 0.00 0.00 +0.418 C ATOM 18 F LIG 1 5.495 0.456 1.744 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.619 2.402 2.142 0.00 0.00 -0.166 F ATOM 20 F LIG 1 6.521 2.262 1.096 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 4.991 2.595 -3.792 0.00 0.00 +0.113 C BRANCH 21 22 ATOM 22 N LIG 1 5.737 1.558 -4.489 0.00 0.00 -0.326 NA ATOM 23 H LIG 1 5.108 0.789 -4.718 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 6.440 1.168 -3.864 0.00 0.00 +0.119 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 C LIG 1 -3.348 -2.245 0.046 0.00 0.00 +0.080 C ATOM 26 C LIG 1 -3.107 -2.950 -1.314 0.00 0.00 +0.177 C ATOM 27 O LIG 1 -4.068 -3.984 -0.985 0.00 0.00 -0.378 OA ATOM 28 C LIG 1 -3.985 -3.611 0.415 0.00 0.00 +0.177 C BRANCH 25 29 ATOM 29 C LIG 1 -4.391 -1.129 -0.104 0.00 0.00 +0.248 C ATOM 30 F LIG 1 -3.849 -0.154 -0.895 0.00 0.00 -0.236 F BRANCH 29 33 ATOM 31 C LIG 1 -3.835 1.738 1.032 0.00 0.00 +0.151 C ATOM 32 N LIG 1 -4.566 0.684 1.682 0.00 0.00 -0.318 N ATOM 33 C LIG 1 -4.835 -0.576 1.210 0.00 0.00 +0.168 A ATOM 34 N LIG 1 -5.526 -1.225 2.129 0.00 0.00 -0.132 NA ATOM 35 N LIG 1 -5.701 -0.393 3.206 0.00 0.00 -0.138 NA ATOM 36 C LIG 1 -5.123 0.750 2.922 0.00 0.00 +0.224 A ENDBRANCH 29 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 7