REMARK Name = BDB050399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.883 0.254 -0.537 0.00 0.00 +0.112 A ATOM 2 C LIG 1 -0.256 -0.521 -0.722 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -0.082 -1.740 0.020 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.196 -1.705 0.572 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.724 -2.737 1.359 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.902 -3.836 1.611 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.392 -3.899 1.109 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 1.501 -5.127 2.581 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -0.896 -2.854 0.323 0.00 0.00 +0.012 A ATOM 10 N LIG 1 1.765 -0.522 0.184 0.00 0.00 -0.350 N ATOM 11 H LIG 1 2.718 -0.254 0.392 0.00 0.00 +0.166 HD ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.516 -0.138 -1.593 0.00 0.00 +0.079 A ATOM 13 N LIG 1 -2.113 1.100 -1.733 0.00 0.00 -0.325 N ATOM 14 C LIG 1 -3.172 0.960 -2.591 0.00 0.00 +0.200 A ATOM 15 N LIG 1 -3.323 -0.280 -2.982 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -2.283 -0.971 -2.402 0.00 0.00 +0.097 A BRANCH 16 17 ATOM 17 C LIG 1 -2.048 -2.359 -2.764 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -3.132 -3.251 -2.796 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -2.938 -4.587 -3.150 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -1.663 -5.027 -3.485 0.00 0.00 +0.123 A ATOM 21 F LIG 1 -1.475 -6.310 -3.821 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -0.581 -4.155 -3.486 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -0.775 -2.817 -3.136 0.00 0.00 +0.013 A ENDBRANCH 16 17 BRANCH 13 24 ATOM 24 C LIG 1 -1.832 2.327 -1.006 0.00 0.00 +0.158 C BRANCH 24 25 ATOM 25 C LIG 1 -3.041 2.871 -0.275 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -3.599 4.105 -0.639 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -4.706 4.611 0.046 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -5.261 3.886 1.099 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -6.621 4.513 1.944 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -4.718 2.659 1.474 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -3.609 2.154 0.791 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 2 12 BRANCH 1 34 ATOM 32 N LIG 1 1.984 2.399 -0.303 0.00 0.00 -0.306 N ATOM 33 H LIG 1 2.190 3.254 -0.804 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 1.272 1.528 -1.094 0.00 0.00 +0.261 C ATOM 35 O LIG 1 0.996 1.888 -2.235 0.00 0.00 -0.269 OA BRANCH 32 36 ATOM 36 C LIG 1 1.911 2.508 1.144 0.00 0.00 +0.140 C BRANCH 36 40 ATOM 37 C LIG 1 5.252 0.663 3.179 0.00 0.00 +0.059 A ATOM 38 C LIG 1 5.474 1.481 2.066 0.00 0.00 +0.015 A ATOM 39 C LIG 1 4.398 2.079 1.405 0.00 0.00 +0.006 A ATOM 40 C LIG 1 3.083 1.865 1.841 0.00 0.00 -0.030 A ATOM 41 C LIG 1 2.870 1.058 2.970 0.00 0.00 +0.006 A ATOM 42 C LIG 1 3.945 0.455 3.630 0.00 0.00 +0.015 A BRANCH 37 44 ATOM 43 O LIG 1 7.590 0.243 3.556 0.00 0.00 -0.245 OA ATOM 44 C LIG 1 6.425 0.051 3.848 0.00 0.00 +0.337 C BRANCH 44 45 ATOM 45 O LIG 1 6.079 -0.783 4.844 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 6.936 -1.114 5.185 0.00 0.00 +0.295 HD ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 36 40 ENDBRANCH 32 36 ENDBRANCH 1 34 TORSDOF 9