REMARK Name = BDB037669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.205 -1.943 -0.807 0.00 0.00 -0.252 N ATOM 2 C LIG 1 -0.896 -0.773 -0.462 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.307 0.478 -0.411 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.328 1.402 -0.053 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.492 0.747 0.077 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.147 0.689 -0.693 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.869 -0.608 -0.244 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.214 -0.562 -0.131 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.202 -1.858 -0.868 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.903 -2.774 -1.319 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.182 2.867 0.122 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.261 3.614 0.584 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.570 3.168 0.963 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.454 4.382 1.098 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -3.612 5.584 0.749 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.768 3.323 0.077 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -2.150 5.072 0.748 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.123 3.437 -0.151 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -1.480 5.424 2.019 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -0.987 5.721 3.028 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.309 -1.493 0.103 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.402 -1.367 -0.972 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.770 -1.747 -0.422 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -5.633 -2.812 0.512 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.989 -2.406 1.723 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.905 -1.354 1.507 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.303 -0.647 -0.542 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.616 -1.466 -1.053 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.205 0.097 0.181 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.867 0.885 1.056 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.647 -0.122 -0.121 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.589 0.201 0.867 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.963 0.023 0.635 0.00 0.00 +0.056 A ATOM 34 C LIG 1 8.379 -0.490 -0.602 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.447 -0.798 -1.594 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.084 -0.610 -1.358 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 8.965 0.345 1.717 0.00 0.00 +0.417 C ATOM 38 F LIG 1 9.106 -0.675 2.607 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.629 1.441 2.450 0.00 0.00 -0.166 F ATOM 40 F LIG 1 10.215 0.591 1.232 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.528 1.076 -2.117 0.00 0.00 -0.001 C ATOM 42 C LIG 1 0.611 1.835 -3.049 0.00 0.00 +0.004 C ATOM 43 C LIG 1 0.955 0.402 -3.344 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 44 ATOM 44 C LIG 1 -0.788 -3.212 -1.240 0.00 0.00 +0.143 C BRANCH 44 45 ATOM 45 C LIG 1 -0.620 -4.334 -0.205 0.00 0.00 +0.179 C BRANCH 45 47 ATOM 46 C LIG 1 -1.218 -5.053 1.961 0.00 0.00 +0.194 C ATOM 47 O LIG 1 -1.378 -4.043 0.973 0.00 0.00 -0.381 OA ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 10