REMARK Name = BDB023581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.777 0.785 -0.626 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.949 -0.254 -1.094 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.632 -0.291 -0.669 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.580 -1.252 -1.013 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.573 -0.847 -0.373 0.00 0.00 -0.251 N ATOM 6 C LIG 1 -0.351 0.324 0.478 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.744 -2.212 -1.740 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.090 0.649 0.199 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.883 1.670 0.665 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.387 2.596 1.494 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.217 1.743 0.259 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.588 -0.025 1.961 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.686 0.507 2.665 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.936 0.151 3.994 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.093 -0.746 4.641 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.411 -1.198 6.270 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.001 -1.286 3.974 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.251 -0.930 2.645 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.342 1.070 -2.584 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.238 0.874 -1.067 0.00 0.00 +0.085 C ATOM 21 C LIG 1 6.023 -0.366 -0.622 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.856 2.010 -0.450 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 6.780 2.045 -0.749 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.239 1.370 0.083 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.104 1.891 -1.235 0.00 0.00 +0.172 C BRANCH 25 26 ATOM 26 C LIG 1 -2.286 2.796 -1.506 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -2.780 2.898 -2.938 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -3.593 2.146 -1.920 0.00 0.00 +0.012 C BRANCH 26 29 ATOM 29 C LIG 1 -2.329 4.015 -0.608 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 O LIG 1 -3.361 4.914 -0.999 0.00 0.00 -0.394 OA ATOM 31 H LIG 1 -3.366 5.631 -0.342 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -1.874 -1.525 -0.439 0.00 0.00 +0.154 C BRANCH 32 33 ATOM 33 C LIG 1 -2.025 -2.659 0.571 0.00 0.00 +0.064 A ATOM 34 N LIG 1 -3.125 -2.607 1.370 0.00 0.00 -0.256 NA ATOM 35 C LIG 1 -3.264 -3.569 2.315 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -2.369 -4.610 2.490 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -2.610 -5.790 3.712 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -1.271 -4.680 1.645 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -1.095 -3.697 0.671 0.00 0.00 +0.027 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -2.253 -2.014 -1.855 0.00 0.00 +0.184 C BRANCH 40 41 ATOM 41 O LIG 1 -3.672 -2.114 -2.020 0.00 0.00 -0.393 OA ATOM 42 H LIG 1 -4.026 -2.601 -1.252 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 12