REMARK Name = BDB041695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.238 -1.098 -0.907 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.238 -2.077 -0.807 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.891 -1.803 -0.655 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.243 -3.011 -1.014 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.128 -3.982 -1.270 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 1.207 -3.289 -1.177 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.412 -0.417 -0.365 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -1.572 0.390 0.263 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.334 -3.459 -0.921 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -2.850 0.220 -0.598 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -3.507 1.210 -0.941 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.815 -0.527 0.523 0.00 0.00 -0.036 A ATOM 13 C LIG 1 2.050 -0.033 0.059 0.00 0.00 +0.027 A ATOM 14 C LIG 1 3.212 -0.110 0.842 0.00 0.00 +0.034 A ATOM 15 C LIG 1 3.134 -0.683 2.110 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.915 -1.166 2.591 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.765 -1.088 1.807 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 4.399 0.406 0.285 0.00 0.00 -0.285 N ATOM 19 H LIG 1 4.324 0.813 -0.638 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 5.655 0.429 0.851 0.00 0.00 +0.224 C ATOM 21 O LIG 1 5.993 0.005 1.946 0.00 0.00 -0.275 OA BRANCH 20 22 ATOM 22 C LIG 1 6.645 1.065 -0.046 0.00 0.00 +0.051 C ATOM 23 C LIG 1 7.780 1.936 0.351 0.00 0.00 +0.021 C ATOM 24 C LIG 1 8.085 0.530 -0.034 0.00 0.00 +0.006 C ATOM 25 C LIG 1 7.250 0.462 -1.263 0.00 0.00 +0.021 C ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 26 ATOM 26 C LIG 1 -3.409 -4.335 -0.603 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -3.395 -5.649 -1.092 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -4.427 -6.531 -0.765 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -5.465 -6.114 0.066 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.470 -4.818 0.580 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.441 -3.930 0.256 0.00 0.00 +0.028 A ENDBRANCH 9 26 BRANCH 8 32 ATOM 32 N LIG 1 -1.278 1.828 0.347 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -1.771 2.402 -0.331 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -0.955 2.412 1.553 0.00 0.00 +0.245 C ATOM 35 O LIG 1 -0.800 1.777 2.589 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -0.837 3.898 1.560 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -0.548 4.628 0.398 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -0.428 6.029 0.446 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -0.612 6.687 1.672 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -0.886 5.962 2.832 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -0.992 4.572 2.777 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 -0.136 6.812 -0.811 0.00 0.00 +0.417 C ATOM 43 F LIG 1 0.673 6.138 -1.676 0.00 0.00 -0.166 F ATOM 44 F LIG 1 0.482 8.002 -0.575 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.266 7.105 -1.510 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 8 32 BRANCH 1 47 ATOM 46 C LIG 1 -4.158 -1.030 -3.212 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -4.442 -1.257 -1.732 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8