REMARK Name = BDB009849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.195 0.281 -0.812 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.623 -0.001 0.405 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.942 0.815 0.523 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.715 2.258 0.075 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.156 2.332 -1.356 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.892 3.825 -1.657 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.158 1.548 -1.414 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.128 2.006 -2.022 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.940 -1.490 0.563 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.681 -2.188 -0.404 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.976 -3.543 -0.235 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.534 -4.212 0.904 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.898 -5.880 1.110 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.802 -3.536 1.876 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.508 -2.181 1.708 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.542 0.777 1.928 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.797 0.178 2.129 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.356 0.117 3.406 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.894 -0.622 3.629 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.679 0.648 4.500 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.433 1.243 4.316 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.867 1.308 3.040 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.490 -0.480 -0.939 0.00 0.00 +0.100 C BRANCH 23 25 ATOM 24 C LIG 1 0.598 -1.701 -3.018 0.00 0.00 +0.009 C ATOM 25 C LIG 1 1.772 -0.917 -2.419 0.00 0.00 +0.005 C ATOM 26 C LIG 1 3.030 -1.787 -2.544 0.00 0.00 +0.009 C ENDBRANCH 23 25 BRANCH 23 27 ATOM 27 C LIG 1 2.661 0.319 -0.323 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 3.420 -0.547 1.038 0.00 0.00 -0.021 S ATOM 29 O LIG 1 2.482 -0.490 2.143 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 3.923 -1.808 0.537 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.791 0.489 1.413 0.00 0.00 +0.278 C BRANCH 31 32 ATOM 32 C LIG 1 5.520 -0.058 2.592 0.00 0.00 +0.409 C ATOM 33 F LIG 1 6.011 -1.293 2.386 0.00 0.00 -0.169 F ATOM 34 F LIG 1 4.772 -0.069 3.712 0.00 0.00 -0.169 F ATOM 35 F LIG 1 6.587 0.744 2.851 0.00 0.00 -0.169 F ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.143 1.734 -2.382 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -1.781 2.033 -3.812 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -2.154 2.996 -4.460 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -0.964 1.111 -4.348 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -0.764 1.451 -5.245 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11