REMARK Name = BDB064352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.335 -1.112 -1.809 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.681 -1.000 -0.734 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.155 -1.102 0.554 0.00 0.00 +0.059 C ATOM 4 C LIG 1 -1.577 -0.552 0.139 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -1.881 0.656 1.011 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -2.747 0.271 2.040 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -3.113 1.153 3.039 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.637 2.462 2.964 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -1.789 2.866 1.923 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -3.086 3.599 4.178 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -3.080 -1.104 1.996 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -4.047 -1.270 2.264 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -1.396 1.956 0.940 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.760 -1.457 0.596 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -1.473 -0.246 -1.396 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 -0.086 -2.489 1.190 0.00 0.00 -0.039 A ATOM 17 C LIG 1 -0.081 -3.675 0.439 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -0.015 -4.910 1.078 0.00 0.00 +0.124 A ATOM 19 F LIG 1 -0.008 -6.030 0.343 0.00 0.00 -0.205 F ATOM 20 C LIG 1 0.040 -5.002 2.462 0.00 0.00 +0.038 A ATOM 21 C LIG 1 0.021 -3.837 3.225 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -0.044 -2.592 2.594 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 2 23 ATOM 23 C LIG 1 1.506 0.319 -0.715 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.583 0.234 0.154 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.744 -0.648 0.635 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 1.222 1.306 -1.389 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.537 1.225 0.475 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.554 0.854 1.383 0.00 0.00 +0.142 A ATOM 29 C LIG 1 5.541 1.775 1.738 0.00 0.00 +0.062 A ATOM 30 C LIG 1 5.518 3.064 1.193 0.00 0.00 +0.062 A ATOM 31 C LIG 1 4.494 3.446 0.322 0.00 0.00 +0.017 A ATOM 32 C LIG 1 3.510 2.523 -0.041 0.00 0.00 +0.028 A BRANCH 28 33 ATOM 33 O LIG 1 4.484 -0.440 1.846 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 5.389 -0.805 2.885 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 30 35 ATOM 35 C LIG 1 6.586 4.009 1.592 0.00 0.00 +0.337 C ATOM 36 O LIG 1 7.038 4.059 2.724 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.037 4.764 0.569 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 6.702 4.510 -0.312 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 24 27 ENDBRANCH 2 23 BRANCH 1 40 ATOM 39 C LIG 1 -0.008 -2.082 -4.029 0.00 0.00 +0.020 C ATOM 40 C LIG 1 0.217 -0.859 -3.145 0.00 0.00 +0.082 C ENDBRANCH 1 40 BRANCH 15 41 ATOM 41 C LIG 1 -2.718 -0.494 -2.296 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -3.759 0.655 -2.496 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -4.642 0.908 -1.268 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.698 0.232 -3.653 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.075 1.974 -2.900 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 15 41 TORSDOF 9