REMARK Name = BDB023591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.804 -0.615 0.379 0.00 0.00 -0.009 A ATOM 2 C LIG 1 3.110 0.381 1.088 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.756 0.547 0.836 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.819 1.484 1.461 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.416 1.289 0.869 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.392 0.203 -0.114 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.125 2.240 2.362 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.050 -0.230 -0.072 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.711 -1.216 -0.766 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.059 -2.000 -1.633 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.075 -1.412 -0.545 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.746 0.686 -1.533 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.275 1.920 -2.027 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.592 2.349 -3.319 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.372 1.545 -4.143 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.774 2.079 -5.728 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.830 0.311 -3.692 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.514 -0.118 -2.400 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 5.295 -0.897 0.588 0.00 0.00 +0.106 C ATOM 20 C LIG 1 6.066 0.215 1.313 0.00 0.00 +0.051 C BRANCH 19 22 ATOM 21 C LIG 1 6.105 -3.300 0.916 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.480 -2.196 1.351 0.00 0.00 +0.004 C ENDBRANCH 19 22 BRANCH 19 23 ATOM 23 O LIG 1 5.902 -1.013 -0.704 0.00 0.00 -0.380 OA ATOM 24 H LIG 1 5.576 -0.271 -1.240 0.00 0.00 +0.211 HD ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 25 ATOM 25 O LIG 1 -1.330 -0.802 0.284 0.00 0.00 -0.347 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.008 -1.566 1.445 0.00 0.00 +0.172 C BRANCH 26 27 ATOM 27 C LIG 1 -2.144 -2.530 1.708 0.00 0.00 +0.017 C ATOM 28 C LIG 1 -1.801 -3.910 2.239 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -2.250 -3.753 0.815 0.00 0.00 +0.012 C BRANCH 27 30 ATOM 30 C LIG 1 -3.421 -1.892 2.187 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 O LIG 1 -3.188 -1.276 3.445 0.00 0.00 -0.394 OA ATOM 32 H LIG 1 -4.057 -1.034 3.807 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 6 25 BRANCH 5 33 ATOM 33 C LIG 1 -1.635 1.878 1.410 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -2.508 2.580 0.394 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -2.163 3.846 0.041 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -2.916 4.463 -0.902 0.00 0.00 +0.130 A ATOM 37 C LIG 1 -4.008 3.879 -1.521 0.00 0.00 +0.070 A ATOM 38 C LIG 1 -4.356 2.583 -1.145 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -3.600 1.925 -0.176 0.00 0.00 +0.026 A BRANCH 37 40 ATOM 40 C LIG 1 -4.749 4.591 -2.511 0.00 0.00 +0.101 C ATOM 41 N LIG 1 -5.357 5.171 -3.312 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 12