REMARK Name = BDB034357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.741 -1.206 -1.912 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -2.927 -1.169 -1.130 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -4.153 -1.048 -1.823 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -5.337 -1.016 -1.098 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -5.368 -1.093 0.303 0.00 0.00 -0.041 A ATOM 6 C LIG 1 -4.160 -1.203 0.989 0.00 0.00 +0.005 A ATOM 7 N LIG 1 -4.232 -0.954 -3.160 0.00 0.00 -0.255 NA ATOM 8 C LIG 1 -3.086 -0.969 -3.868 0.00 0.00 +0.113 A ATOM 9 C LIG 1 -2.956 -1.240 0.284 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -1.835 -1.081 -3.298 0.00 0.00 +0.043 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -0.442 -1.280 -1.343 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -0.476 -1.747 -0.440 0.00 0.00 +0.146 HD BRANCH 11 13 ATOM 13 C LIG 1 0.182 0.044 -1.221 0.00 0.00 +0.103 C BRANCH 13 14 ATOM 14 C LIG 1 1.561 -0.075 -0.571 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C LIG 1 2.555 -0.830 -1.458 0.00 0.00 +0.083 C BRANCH 15 16 ATOM 16 N LIG 1 3.875 -0.951 -0.831 0.00 0.00 -0.312 NA ATOM 17 H LIG 1 4.392 -1.698 -1.290 0.00 0.00 +0.122 HD BRANCH 16 18 ATOM 18 C LIG 1 4.660 0.285 -0.934 0.00 0.00 +0.120 C BRANCH 18 21 ATOM 19 C LIG 1 7.660 0.540 1.457 0.00 0.00 +0.162 A ATOM 20 C LIG 1 6.386 0.712 0.890 0.00 0.00 +0.163 A ATOM 21 C LIG 1 6.032 0.117 -0.326 0.00 0.00 +0.011 A ATOM 22 C LIG 1 7.000 -0.661 -0.982 0.00 0.00 +0.009 A ATOM 23 C LIG 1 8.271 -0.838 -0.430 0.00 0.00 +0.004 A ATOM 24 C LIG 1 8.602 -0.240 0.789 0.00 0.00 +0.049 A BRANCH 19 26 ATOM 25 C LIG 1 9.121 1.018 3.273 0.00 0.00 +0.277 C ATOM 26 O LIG 1 7.851 1.187 2.653 0.00 0.00 -0.491 OA ENDBRANCH 19 26 BRANCH 20 27 ATOM 27 O LIG 1 5.475 1.496 1.553 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 5.929 1.765 2.375 0.00 0.00 +0.292 HD ENDBRANCH 20 27 ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 5 29 ATOM 29 C LIG 1 -6.683 -1.039 1.048 0.00 0.00 +0.071 C BRANCH 29 30 ATOM 30 C LIG 1 -7.251 0.360 1.175 0.00 0.00 -0.025 A ATOM 31 C LIG 1 -8.331 0.826 0.402 0.00 0.00 +0.047 A ATOM 32 CL LIG 1 -9.137 -0.172 -0.756 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 -8.803 2.132 0.551 0.00 0.00 +0.058 A ATOM 34 C LIG 1 -8.200 2.979 1.471 0.00 0.00 +0.125 A ATOM 35 F LIG 1 -8.655 4.230 1.613 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -7.134 2.548 2.247 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -6.660 1.244 2.099 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 11