REMARK Name = BDB037638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.057 -2.495 0.237 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.874 -1.353 0.258 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.401 -0.062 0.095 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.524 0.801 0.193 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.634 0.073 0.392 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.045 0.236 -0.151 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.851 -0.869 0.573 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.237 -1.219 0.406 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.338 -2.276 0.177 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.142 -3.171 -0.115 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.529 2.280 0.145 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.713 2.941 -0.164 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.940 2.387 -0.662 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.843 3.514 -1.074 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.081 4.795 -0.859 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.246 2.598 0.049 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -2.788 4.410 -0.097 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.505 2.929 0.367 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -2.851 4.892 1.300 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.934 5.290 2.389 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.268 -2.213 0.680 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.379 -2.489 2.187 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.746 -3.053 2.555 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -5.260 -3.811 1.465 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.634 -2.988 0.358 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.648 -1.849 0.111 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.295 -0.820 0.343 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.675 -1.541 -0.260 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.092 0.145 0.904 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.651 1.058 1.592 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.549 0.062 0.613 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.298 1.247 0.642 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.676 1.234 0.372 0.00 0.00 +0.056 A ATOM 34 C LIG 1 8.299 0.007 0.095 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.560 -1.178 0.080 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.189 -1.153 0.340 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 8.474 2.513 0.420 0.00 0.00 +0.417 C ATOM 38 F LIG 1 9.619 2.456 -0.318 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.861 2.837 1.684 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.786 3.589 -0.052 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.369 0.291 -1.639 0.00 0.00 -0.001 C ATOM 42 C LIG 1 1.078 1.535 -2.445 0.00 0.00 +0.004 C ATOM 43 C LIG 1 2.499 1.151 -2.150 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -0.849 -4.197 -1.373 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.496 -3.876 0.071 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8