REMARK Name = BDB011790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.790 1.506 1.005 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.558 2.049 0.590 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.998 3.042 1.181 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.280 1.415 -0.417 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.763 0.436 -1.353 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.191 -0.590 -1.093 0.00 0.00 +0.059 A ATOM 7 C LIG 1 -0.460 -1.523 -2.131 0.00 0.00 +0.045 A ATOM 8 C LIG 1 0.090 -1.416 -3.404 0.00 0.00 +0.043 A ATOM 9 C LIG 1 0.933 -0.368 -3.692 0.00 0.00 +0.022 A ATOM 10 CL LIG 1 -0.288 -2.576 -4.615 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -0.873 -0.826 0.161 0.00 0.00 -0.263 N ATOM 12 C LIG 1 -2.111 -1.509 0.186 0.00 0.00 +0.251 C ATOM 13 O LIG 1 -2.914 -1.530 -0.744 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.255 0.536 -2.680 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -0.579 0.024 1.306 0.00 0.00 +0.145 C ENDROOT BRANCH 12 16 ATOM 16 C LIG 1 -2.468 -2.255 1.424 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -1.502 -2.990 2.125 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -1.867 -3.697 3.274 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -3.194 -3.682 3.720 0.00 0.00 +0.052 A ATOM 20 C LIG 1 -4.160 -2.962 3.007 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -3.799 -2.255 1.857 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 -3.562 -4.406 4.902 0.00 0.00 +0.099 C ATOM 23 N LIG 1 -3.848 -4.993 5.861 0.00 0.00 -0.191 NA ENDBRANCH 19 22 ENDBRANCH 12 16 BRANCH 1 25 ATOM 24 C LIG 1 -3.186 1.670 0.478 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -1.875 1.825 0.081 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -1.676 1.779 -0.910 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -3.470 1.330 1.629 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -4.258 1.871 -0.627 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -3.956 3.033 -1.573 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -5.864 3.238 0.659 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -5.609 1.970 -0.015 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -5.661 1.228 0.690 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 2.688 1.883 -0.573 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 3.730 0.762 -0.539 0.00 0.00 +0.020 A ATOM 35 C LIG 1 3.921 -0.030 0.640 0.00 0.00 -0.010 A ATOM 36 C LIG 1 4.793 -1.145 0.582 0.00 0.00 -0.017 A ATOM 37 C LIG 1 4.975 -1.968 1.706 0.00 0.00 +0.008 A ATOM 38 C LIG 1 4.331 -1.694 2.910 0.00 0.00 +0.001 A ATOM 39 C LIG 1 3.507 -0.584 3.005 0.00 0.00 +0.001 A ATOM 40 C LIG 1 5.485 -1.428 -0.599 0.00 0.00 +0.012 A ATOM 41 C LIG 1 5.361 -0.608 -1.717 0.00 0.00 +0.047 A ATOM 42 C LIG 1 3.311 0.236 1.890 0.00 0.00 +0.009 A ATOM 43 C LIG 1 4.514 0.500 -1.688 0.00 0.00 +0.132 A BRANCH 43 44 ATOM 44 O LIG 1 4.367 1.362 -2.743 0.00 0.00 -0.434 OA BRANCH 44 45 ATOM 45 C LIG 1 5.435 1.422 -3.677 0.00 0.00 +0.541 C ATOM 46 F LIG 1 5.234 2.529 -4.435 0.00 0.00 -0.166 F ATOM 47 F LIG 1 5.343 0.359 -4.515 0.00 0.00 -0.166 F ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 9