REMARK Name = BDB055052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.239 -0.090 -0.608 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -0.850 -0.306 0.382 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.969 0.772 0.371 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.358 2.158 0.163 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.554 2.228 -1.144 0.00 0.00 +0.052 C ATOM 6 C LIG 1 0.084 3.631 -1.239 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.560 1.179 -1.097 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.661 1.425 -1.594 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.475 -1.695 0.220 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.578 -2.553 1.328 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.147 -3.820 1.194 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.621 -4.238 -0.046 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.319 -5.800 -0.210 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.532 -3.400 -1.155 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.962 -2.134 -1.023 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.835 0.740 1.628 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.208 0.463 1.508 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.019 0.388 2.641 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.699 0.036 2.473 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.480 0.592 3.909 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.122 0.880 4.043 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.305 0.957 2.912 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.365 -1.077 -0.590 0.00 0.00 +0.185 C BRANCH 23 25 ATOM 24 C LIG 1 2.334 -2.866 -2.131 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.831 -1.430 -2.020 0.00 0.00 +0.030 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.465 -0.590 0.383 0.00 0.00 +0.328 C ATOM 27 O LIG 1 2.218 0.002 1.431 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 3.705 -0.950 -0.038 0.00 0.00 -0.458 OA BRANCH 28 29 ATOM 29 C LIG 1 4.890 -0.561 0.703 0.00 0.00 +0.105 C ATOM 30 C LIG 1 4.918 -1.217 2.086 0.00 0.00 +0.055 C ATOM 31 C LIG 1 5.017 0.964 0.787 0.00 0.00 +0.055 C ATOM 32 C LIG 1 6.064 -1.107 -0.125 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.347 1.920 -2.441 0.00 0.00 +0.093 C BRANCH 33 34 ATOM 34 C LIG 1 -2.476 2.844 -2.712 0.00 0.00 +0.150 A ATOM 35 N LIG 1 -2.566 3.620 -3.835 0.00 0.00 -0.243 N ATOM 36 H LIG 1 -1.930 3.721 -4.620 0.00 0.00 +0.192 HD ATOM 37 N LIG 1 -3.699 4.330 -3.809 0.00 0.00 -0.047 NA ATOM 38 N LIG 1 -4.296 3.986 -2.674 0.00 0.00 -0.023 NA ATOM 39 N LIG 1 -3.555 3.054 -1.988 0.00 0.00 -0.114 NA ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9