REMARK Name = BDB040810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.019 0.206 -0.065 0.00 0.00 +0.401 C ATOM 2 N LIG 1 0.055 0.957 -0.440 0.00 0.00 -0.275 N ATOM 3 H LIG 1 0.127 1.854 0.020 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 -1.274 -0.911 -0.488 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.054 0.479 -1.410 0.00 0.00 +0.111 C ATOM 6 C LIG 1 1.915 -0.712 -0.947 0.00 0.00 +0.129 C ATOM 7 N LIG 1 3.047 -0.012 -1.493 0.00 0.00 -0.326 N ATOM 8 C LIG 1 2.381 1.260 -1.427 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 4.409 -0.271 -1.245 0.00 0.00 +0.035 A ATOM 10 C LIG 1 5.377 0.718 -1.448 0.00 0.00 +0.062 A ATOM 11 C LIG 1 6.725 0.452 -1.210 0.00 0.00 +0.132 A ATOM 12 F LIG 1 7.619 1.429 -1.427 0.00 0.00 -0.205 F ATOM 13 C LIG 1 7.160 -0.797 -0.767 0.00 0.00 +0.035 A ATOM 14 C LIG 1 6.191 -1.781 -0.583 0.00 0.00 +0.132 A ATOM 15 F LIG 1 6.555 -3.007 -0.180 0.00 0.00 -0.205 F ATOM 16 C LIG 1 4.839 -1.532 -0.820 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 8.620 -1.087 -0.500 0.00 0.00 +0.111 C ATOM 18 C LIG 1 9.231 -0.120 0.512 0.00 0.00 +0.227 C ATOM 19 O LIG 1 8.608 0.347 1.464 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 10.569 0.159 0.362 0.00 0.00 -0.256 N ATOM 21 H LIG 1 10.967 0.781 1.051 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 11.456 -0.408 -0.517 0.00 0.00 +0.219 C ATOM 23 O LIG 1 12.658 -0.166 -0.450 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 10.887 -1.396 -1.504 0.00 0.00 +0.097 C ATOM 25 C LIG 1 9.428 -1.092 -1.803 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 -1.746 0.891 0.848 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 -4.502 -0.573 2.038 0.00 0.00 +0.058 C ATOM 28 C LIG 1 -3.002 -1.094 2.110 0.00 0.00 +0.064 C ATOM 29 C LIG 1 -2.892 0.229 1.330 0.00 0.00 +0.118 C ATOM 30 C LIG 1 -4.154 -0.225 0.552 0.00 0.00 +0.064 C ATOM 31 C LIG 1 -3.874 0.810 2.391 0.00 0.00 +0.064 C BRANCH 27 34 ATOM 32 C LIG 1 -7.663 -2.646 2.261 0.00 0.00 +0.138 C ATOM 33 N LIG 1 -6.823 -1.494 1.942 0.00 0.00 -0.274 N ATOM 34 C LIG 1 -5.638 -1.323 2.670 0.00 0.00 +0.226 C ATOM 35 O LIG 1 -5.470 -1.881 3.765 0.00 0.00 -0.275 OA BRANCH 33 36 ATOM 36 C LIG 1 -7.373 -0.511 1.071 0.00 0.00 +0.036 A ATOM 37 C LIG 1 -7.229 0.853 1.347 0.00 0.00 +0.027 A ATOM 38 C LIG 1 -7.790 1.828 0.509 0.00 0.00 +0.048 A ATOM 39 C LIG 1 -8.519 1.450 -0.616 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -8.693 0.090 -0.879 0.00 0.00 +0.048 A ATOM 41 C LIG 1 -8.136 -0.882 -0.040 0.00 0.00 +0.027 A BRANCH 39 42 ATOM 42 O LIG 1 -9.116 2.282 -1.517 0.00 0.00 -0.406 OA BRANCH 42 43 ATOM 43 C LIG 1 -8.959 3.678 -1.333 0.00 0.00 +0.575 C ATOM 44 F LIG 1 -9.498 4.078 -0.162 0.00 0.00 -0.133 F ATOM 45 F LIG 1 -9.599 4.323 -2.333 0.00 0.00 -0.133 F ATOM 46 F LIG 1 -7.656 4.031 -1.373 0.00 0.00 -0.133 F ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 33 36 ENDBRANCH 27 34 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9