REMARK Name = BDB016421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.861 -0.645 0.410 0.00 0.00 -0.006 A ATOM 2 C LIG 1 1.723 -1.363 0.806 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.461 -0.909 0.384 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.296 0.236 -0.419 0.00 0.00 +0.038 A ATOM 5 N LIG 1 -1.009 0.660 -0.756 0.00 0.00 -0.298 N ATOM 6 C LIG 1 -1.143 1.983 -1.387 0.00 0.00 +0.111 C ATOM 7 C LIG 1 -0.045 2.197 -2.414 0.00 0.00 +0.027 C ATOM 8 C LIG 1 1.322 2.167 -1.722 0.00 0.00 +0.019 C ATOM 9 C LIG 1 2.412 2.285 -2.795 0.00 0.00 +0.012 C ATOM 10 C LIG 1 1.446 0.937 -0.834 0.00 0.00 -0.023 A ATOM 11 C LIG 1 2.709 0.499 -0.392 0.00 0.00 +0.014 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -2.118 -0.199 -1.044 0.00 0.00 +0.057 A ATOM 13 C LIG 1 -3.390 0.039 -0.421 0.00 0.00 +0.070 A ATOM 14 N LIG 1 -3.428 1.120 0.477 0.00 0.00 -0.338 N ATOM 15 H LIG 1 -2.478 1.269 0.827 0.00 0.00 +0.146 HD ATOM 16 C LIG 1 -4.436 1.249 1.512 0.00 0.00 +0.076 C ATOM 17 C LIG 1 -5.797 1.482 0.900 0.00 0.00 +0.118 C ATOM 18 C LIG 1 -6.463 0.237 0.412 0.00 0.00 +0.219 C ATOM 19 N LIG 1 -5.812 -0.667 -0.358 0.00 0.00 -0.284 N ATOM 20 H LIG 1 -6.447 -1.395 -0.660 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 -7.658 0.038 0.653 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 -4.353 0.140 2.558 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -4.478 -0.771 -0.799 0.00 0.00 +0.056 A ATOM 24 C LIG 1 -4.261 -1.839 -1.695 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -3.010 -2.095 -2.250 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -1.942 -1.272 -1.931 0.00 0.00 +0.025 A ENDBRANCH 5 12 BRANCH 2 27 ATOM 27 C LIG 1 1.813 -2.614 1.643 0.00 0.00 +0.372 C ATOM 28 F LIG 1 2.185 -3.695 0.905 0.00 0.00 -0.204 F ATOM 29 F LIG 1 0.626 -2.958 2.223 0.00 0.00 -0.204 F ENDBRANCH 2 27 BRANCH 1 31 ATOM 30 C LIG 1 4.832 -0.345 1.798 0.00 0.00 +0.077 C ATOM 31 C LIG 1 4.223 -1.038 0.818 0.00 0.00 +0.013 C BRANCH 30 33 ATOM 32 C LIG 1 7.287 -0.121 1.541 0.00 0.00 +0.125 C ATOM 33 N LIG 1 6.106 -0.474 2.332 0.00 0.00 -0.352 N ATOM 34 H LIG 1 6.165 -0.001 3.237 0.00 0.00 +0.145 HD ENDBRANCH 30 33 BRANCH 31 35 ATOM 35 C LIG 1 4.873 -2.202 0.145 0.00 0.00 +0.111 C ATOM 36 N LIG 1 5.870 -2.888 0.598 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 6.153 -2.475 1.504 0.00 0.00 +0.186 HD ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 5