REMARK Name = BDB041767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.916 -0.437 0.021 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.318 0.220 -0.059 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.456 -0.699 0.484 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.374 -0.190 1.146 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.458 -2.058 0.131 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.225 -2.593 -0.264 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.898 -3.899 -0.642 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.575 -4.128 -0.431 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.046 -2.911 -0.314 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.027 -1.905 -0.238 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.481 0.560 -1.487 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.485 0.133 -0.593 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.868 0.041 -0.983 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.192 0.367 -2.310 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.222 0.845 -3.188 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.102 0.954 -2.778 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.936 0.574 -1.083 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.966 -0.763 -1.749 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.712 -0.285 -1.960 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.526 -0.190 -2.955 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.676 -1.025 -2.721 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 5.078 -2.064 1.895 0.00 0.00 +0.035 C ATOM 23 C LIG 1 4.747 -1.703 0.483 0.00 0.00 -0.020 C ATOM 24 C LIG 1 5.467 -0.927 -0.355 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 6.833 -0.341 -0.111 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 6.824 1.124 0.064 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 6.372 1.536 1.409 0.00 0.00 +0.113 C ATOM 28 C LIG 1 7.532 1.728 2.400 0.00 0.00 +0.175 C ATOM 29 O LIG 1 8.470 2.733 1.987 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.467 2.960 0.572 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.173 1.676 -0.220 0.00 0.00 +0.113 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -3.683 -4.906 -1.264 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.800 -4.568 -2.036 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.553 -5.571 -2.650 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.184 -6.909 -2.508 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.049 -7.247 -1.773 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.291 -6.248 -1.161 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.462 1.464 0.723 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -4.310 1.488 1.289 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.900 2.659 0.352 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -2.000 2.768 -0.468 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.416 3.878 1.034 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -2.513 4.921 1.284 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -2.934 6.096 1.929 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -4.284 6.217 2.294 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -5.189 5.187 2.032 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -4.760 4.020 1.398 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -1.961 7.216 2.203 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -1.923 8.128 1.192 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -2.267 7.920 3.329 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -0.681 6.786 2.373 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.563 -2.871 0.659 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.899 -2.590 -0.015 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11