REMARK Name = BDB037461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.343 -2.004 -1.195 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.982 -0.766 -0.986 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.954 -0.040 0.198 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.629 1.176 -0.100 0.00 0.00 +0.087 A ATOM 5 N LIG 1 -1.876 1.258 -1.417 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.377 -0.660 1.427 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.773 -1.617 1.054 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.787 -0.023 -1.850 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.433 -2.536 -0.139 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.001 -3.631 -0.240 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.004 0.402 2.447 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.587 0.347 3.728 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.253 1.280 4.711 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.675 2.271 4.428 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.997 3.165 5.371 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.271 2.352 3.177 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.933 1.423 2.190 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.624 -0.416 -2.927 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.913 0.502 -3.946 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -3.761 0.137 -4.993 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.343 -1.130 -5.011 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.095 -2.027 -3.973 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.247 -1.667 -2.925 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.038 -0.968 0.661 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.104 -0.644 -0.294 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.200 -1.208 1.361 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.238 -1.829 2.417 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.462 -0.690 0.762 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.662 -1.331 1.098 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.886 -0.886 0.575 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.888 0.210 -0.298 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.697 0.861 -0.626 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.486 0.415 -0.095 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 8.167 -1.601 0.931 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.206 -2.002 2.231 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.359 -2.721 0.183 0.00 0.00 -0.166 F ATOM 37 F LIG 1 9.277 -0.834 0.747 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.820 -4.063 -2.567 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.198 -2.673 -2.494 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.123 2.285 0.793 0.00 0.00 +0.174 C BRANCH 40 41 ATOM 41 N LIG 1 -3.543 2.001 1.159 0.00 0.00 -0.261 N BRANCH 41 42 ATOM 42 C LIG 1 -3.886 1.093 2.075 0.00 0.00 +0.169 C ATOM 43 N LIG 1 -4.171 0.291 2.860 0.00 0.00 -0.174 NA ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 -4.530 2.708 0.290 0.00 0.00 +0.144 C BRANCH 44 45 ATOM 45 C LIG 1 -5.064 3.955 0.999 0.00 0.00 +0.175 C BRANCH 45 46 ATOM 46 O LIG 1 -4.040 4.940 1.114 0.00 0.00 -0.393 OA ATOM 47 H LIG 1 -4.412 5.681 1.621 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 12