REMARK Name = BDB052819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.189 -0.423 0.614 0.00 0.00 +0.041 A ATOM 2 N LIG 1 -1.516 -1.625 0.000 0.00 0.00 -0.312 N ATOM 3 C LIG 1 -0.407 -2.476 0.033 0.00 0.00 +0.055 A ATOM 4 C LIG 1 0.600 -1.851 0.782 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.808 -2.563 1.072 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.964 -3.839 0.491 0.00 0.00 +0.120 A ATOM 7 C LIG 1 0.958 -4.441 -0.246 0.00 0.00 +0.048 A ATOM 8 C LIG 1 2.891 -2.017 1.968 0.00 0.00 +0.048 C ATOM 9 C LIG 1 -0.249 -3.786 -0.459 0.00 0.00 +0.030 A ATOM 10 C LIG 1 0.108 -0.541 1.107 0.00 0.00 +0.066 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 0.798 0.522 1.830 0.00 0.00 +0.249 C ATOM 12 N LIG 1 1.894 1.104 1.201 0.00 0.00 -0.295 N ATOM 13 C LIG 1 2.246 0.907 -0.212 0.00 0.00 +0.123 C ATOM 14 C LIG 1 2.994 2.118 -0.795 0.00 0.00 +0.100 C ATOM 15 N LIG 1 4.218 2.480 -0.060 0.00 0.00 -0.313 NA ATOM 16 H LIG 1 4.424 3.464 -0.233 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 4.097 2.240 1.388 0.00 0.00 +0.100 C ATOM 18 C LIG 1 2.659 2.117 1.921 0.00 0.00 +0.123 C ATOM 19 O LIG 1 0.410 0.876 2.942 0.00 0.00 -0.270 OA ENDBRANCH 10 11 BRANCH 2 20 ATOM 20 C LIG 1 -2.780 -1.966 -0.560 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -3.946 -1.791 0.195 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -5.184 -2.127 -0.355 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.259 -2.636 -1.652 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.096 -2.815 -2.402 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.854 -2.484 -1.859 0.00 0.00 +0.026 A ENDBRANCH 2 20 BRANCH 6 26 ATOM 26 O LIG 1 3.107 -4.580 0.630 0.00 0.00 -0.506 OA ATOM 27 H LIG 1 3.821 -4.012 0.959 0.00 0.00 +0.292 HD ENDBRANCH 6 26 BRANCH 1 28 ATOM 28 C LIG 1 -2.103 0.778 0.663 0.00 0.00 +0.090 C BRANCH 28 31 ATOM 29 C LIG 1 -1.699 1.164 -2.328 0.00 0.00 +0.047 C ATOM 30 C LIG 1 -1.337 2.224 -1.327 0.00 0.00 -0.012 A ATOM 31 C LIG 1 -1.513 2.046 0.063 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -1.151 3.093 0.934 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -0.611 4.286 0.451 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -0.424 4.451 -0.915 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -0.780 3.427 -1.786 0.00 0.00 +0.127 A ATOM 36 F LIG 1 -0.573 3.611 -3.099 0.00 0.00 -0.205 F ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 5