REMARK Name = BDB016658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.287 -0.147 -1.002 0.00 0.00 +0.096 A ATOM 2 C LIG 1 6.201 1.282 -0.956 0.00 0.00 +0.138 A ATOM 3 F LIG 1 7.325 2.015 -0.898 0.00 0.00 -0.205 F ATOM 4 C LIG 1 4.989 1.999 -0.932 0.00 0.00 +0.054 A ATOM 5 C LIG 1 3.902 1.136 -0.949 0.00 0.00 +0.066 A ATOM 6 C LIG 1 3.933 -0.306 -0.982 0.00 0.00 +0.097 A ATOM 7 N LIG 1 2.675 -0.777 -0.997 0.00 0.00 -0.168 NA ATOM 8 N LIG 1 1.897 0.324 -0.955 0.00 0.00 -0.227 N ATOM 9 C LIG 1 0.461 0.220 -1.079 0.00 0.00 +0.141 C ATOM 10 C LIG 1 -0.246 -0.526 0.062 0.00 0.00 +0.082 C ATOM 11 C LIG 1 -1.695 0.016 -0.064 0.00 0.00 +0.135 C ATOM 12 C LIG 1 -2.548 -0.280 1.147 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -3.622 -1.092 0.771 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -4.565 -1.541 1.670 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.409 -1.149 3.000 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -3.338 -0.331 3.400 0.00 0.00 +0.020 A ATOM 17 CL LIG 1 -5.555 -1.673 4.175 0.00 0.00 -0.083 Cl ATOM 18 N LIG 1 -3.587 -1.339 -0.594 0.00 0.00 -0.283 N ATOM 19 H LIG 1 -4.263 -1.881 -1.112 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -2.394 0.112 2.467 0.00 0.00 +0.009 A ATOM 21 N LIG 1 -1.500 1.468 -0.336 0.00 0.00 -0.276 NA ATOM 22 C LIG 1 -2.500 -0.713 -1.196 0.00 0.00 +0.243 C ATOM 23 O LIG 1 -2.244 -0.735 -2.391 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 -0.225 1.601 -1.083 0.00 0.00 +0.121 C ATOM 25 C LIG 1 0.646 2.671 -0.398 0.00 0.00 +0.251 C ATOM 26 O LIG 1 1.981 2.697 -0.914 0.00 0.00 -0.474 OA ATOM 27 C LIG 1 2.585 1.509 -0.921 0.00 0.00 +0.222 A ATOM 28 C LIG 1 5.152 -0.998 -1.004 0.00 0.00 +0.048 A ENDROOT BRANCH 10 29 ATOM 29 C LIG 1 -0.105 -2.040 0.110 0.00 0.00 -0.003 A ATOM 30 C LIG 1 -0.003 -2.675 1.360 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -0.017 -1.925 2.474 0.00 0.00 -0.204 F ATOM 32 C LIG 1 0.109 -4.061 1.467 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 0.220 -4.816 3.011 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 0.126 -4.848 0.319 0.00 0.00 +0.023 A ATOM 35 C LIG 1 0.032 -4.240 -0.932 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -0.084 -2.849 -1.036 0.00 0.00 +0.007 A ENDBRANCH 10 29 BRANCH 1 38 ATOM 37 O LIG 1 7.834 -1.923 -0.571 0.00 0.00 -0.245 OA ATOM 38 C LIG 1 7.601 -0.820 -1.028 0.00 0.00 +0.340 C BRANCH 38 39 ATOM 39 O LIG 1 8.534 -0.125 -1.696 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 9.337 -0.685 -1.654 0.00 0.00 +0.295 HD ENDBRANCH 38 39 ENDBRANCH 1 38 BRANCH 21 41 ATOM 41 C LIG 1 -2.585 2.213 -0.977 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -3.739 2.441 -0.049 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.583 3.281 1.196 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -4.388 3.802 0.040 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 21 41 TORSDOF 5