REMARK Name = BDB011919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.240 0.127 -0.087 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.484 -0.701 0.748 0.00 0.00 -0.284 N ATOM 3 C LIG 1 -1.500 -1.599 0.151 0.00 0.00 +0.193 C ATOM 4 C LIG 1 -1.575 -2.960 0.843 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.823 -3.244 2.002 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -0.879 -4.522 2.577 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.689 -5.512 2.022 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.441 -5.237 0.885 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.085 -2.200 2.602 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -2.381 -3.974 0.296 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -0.360 -0.798 2.202 0.00 0.00 +0.113 C ATOM 12 O LIG 1 -0.014 0.156 -1.302 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -2.862 -0.838 0.086 0.00 0.00 +0.242 C ATOM 14 N LIG 1 -2.784 0.317 -0.683 0.00 0.00 -0.279 N ATOM 15 H LIG 1 -1.964 0.396 -1.290 0.00 0.00 +0.155 HD ATOM 16 O LIG 1 -3.897 -1.274 0.583 0.00 0.00 -0.273 OA BRANCH 14 17 ATOM 17 C LIG 1 -3.785 1.295 -0.877 0.00 0.00 +0.105 A ATOM 18 C LIG 1 -3.632 2.145 -1.980 0.00 0.00 +0.147 A ATOM 19 F LIG 1 -2.571 1.993 -2.789 0.00 0.00 -0.203 F ATOM 20 C LIG 1 -4.557 3.144 -2.277 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -5.663 3.325 -1.452 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -5.819 2.512 -0.330 0.00 0.00 +0.040 A ATOM 23 C LIG 1 -4.883 1.514 -0.043 0.00 0.00 +0.147 A ATOM 24 F LIG 1 -5.042 0.847 1.107 0.00 0.00 -0.203 F ENDBRANCH 14 17 ENDBRANCH 3 13 BRANCH 1 25 ATOM 25 C LIG 1 1.349 1.052 0.479 0.00 0.00 +0.164 C BRANCH 25 27 ATOM 26 C LIG 1 3.401 -0.053 -0.334 0.00 0.00 +0.230 C ATOM 27 N LIG 1 2.451 0.941 -0.483 0.00 0.00 -0.302 N ATOM 28 H LIG 1 2.223 1.195 -1.438 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 3.469 -0.764 0.668 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 4.333 -0.228 -1.555 0.00 0.00 +0.137 C ATOM 31 C LIG 1 3.725 -1.308 -2.450 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 6.652 -0.806 -2.110 0.00 0.00 +0.101 C ATOM 33 N LIG 1 5.688 -0.530 -1.061 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 5.630 -1.317 -0.410 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 0.886 2.533 0.668 0.00 0.00 -0.011 C ATOM 36 C LIG 1 0.416 3.189 -0.646 0.00 0.00 +0.013 C ATOM 37 C LIG 1 2.066 3.362 1.223 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -0.267 2.626 1.685 0.00 0.00 +0.013 C ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 7