REMARK Name = BDB041080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.706 -1.418 -0.910 0.00 0.00 -0.326 N ATOM 2 H LIG 1 -0.116 -2.237 -1.035 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.413 -2.808 -1.901 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -2.052 -1.851 -0.949 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.955 -1.281 -0.128 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -4.238 -1.667 -0.251 0.00 0.00 +0.162 A ATOM 7 N LIG 1 -4.679 -2.599 -1.116 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.750 -3.142 -1.926 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -5.228 -1.080 0.670 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -5.371 0.315 0.901 0.00 0.00 -0.034 A ATOM 11 C LIG 1 -6.318 0.755 1.853 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -7.133 -0.142 2.541 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -7.020 -1.503 2.297 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -6.080 -1.962 1.375 0.00 0.00 +0.012 A BRANCH 10 15 ATOM 15 C LIG 1 -4.542 1.357 0.151 0.00 0.00 +0.014 C ATOM 16 C LIG 1 -5.412 2.433 -0.513 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -3.507 1.998 1.079 0.00 0.00 +0.012 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.839 -4.168 -3.760 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.424 -3.342 -2.680 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.353 -0.601 0.245 0.00 0.00 +0.110 C BRANCH 20 21 ATOM 21 C LIG 1 1.126 -0.154 0.203 0.00 0.00 -0.014 C ATOM 22 C LIG 1 1.454 0.642 -1.081 0.00 0.00 +0.009 C ATOM 23 C LIG 1 2.918 1.104 -1.087 0.00 0.00 +0.013 C ATOM 24 C LIG 1 3.652 0.675 0.210 0.00 0.00 +0.013 C ATOM 25 C LIG 1 3.561 -0.870 0.325 0.00 0.00 +0.013 C ATOM 26 C LIG 1 2.857 1.266 1.403 0.00 0.00 +0.013 C ATOM 27 C LIG 1 2.102 -1.349 0.299 0.00 0.00 +0.009 C ATOM 28 C LIG 1 1.406 0.771 1.410 0.00 0.00 +0.009 C BRANCH 24 29 ATOM 29 C LIG 1 5.117 1.104 0.138 0.00 0.00 +0.047 A ATOM 30 N LIG 1 5.846 0.567 -0.876 0.00 0.00 -0.259 NA ATOM 31 C LIG 1 7.148 0.913 -0.995 0.00 0.00 +0.123 A ATOM 32 C LIG 1 7.794 1.794 -0.147 0.00 0.00 +0.073 A ATOM 33 C LIG 1 7.043 2.337 0.896 0.00 0.00 +0.015 A ATOM 34 C LIG 1 5.698 1.995 1.039 0.00 0.00 +0.024 A BRANCH 32 35 ATOM 35 C LIG 1 9.243 2.101 -0.345 0.00 0.00 +0.419 C ATOM 36 F LIG 1 9.631 3.268 0.242 0.00 0.00 -0.166 F ATOM 37 F LIG 1 10.054 1.138 0.173 0.00 0.00 -0.166 F ATOM 38 F LIG 1 9.590 2.215 -1.657 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 24 29 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8