REMARK Name = BDB006193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.269 -0.393 0.315 0.00 0.00 -0.232 N ATOM 2 C LIG 1 1.236 0.549 0.456 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.066 -0.166 0.437 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.412 -0.086 0.581 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -1.802 -1.526 0.422 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -0.687 -2.371 0.189 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.646 -3.581 0.028 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.451 -1.481 0.217 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.760 -1.648 0.096 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.161 -1.970 0.501 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.178 -1.171 1.054 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.881 0.016 1.604 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.507 -1.604 1.101 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.728 -0.601 1.791 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -5.858 -2.852 0.600 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -4.871 -3.667 0.058 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -3.541 -3.231 0.011 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.920 0.822 -0.532 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -2.398 2.129 -0.263 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.422 2.718 1.124 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.903 2.914 -1.317 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.910 2.435 -2.624 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.520 3.422 -3.894 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.424 1.167 -2.907 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.936 0.368 -1.871 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.607 -1.007 -0.178 0.00 0.00 +0.145 A ATOM 27 C LIG 1 3.669 -0.210 0.498 0.00 0.00 +0.107 A ATOM 28 C LIG 1 4.130 0.750 1.414 0.00 0.00 +0.031 A ATOM 29 C LIG 1 5.500 0.925 1.633 0.00 0.00 +0.002 A ATOM 30 C LIG 1 6.423 0.148 0.938 0.00 0.00 +0.004 A ATOM 31 C LIG 1 5.978 -0.810 0.029 0.00 0.00 +0.048 A BRANCH 26 33 ATOM 32 C LIG 1 4.398 -3.233 -0.737 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.230 -1.881 -1.165 0.00 0.00 -0.493 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 1.345 2.096 0.584 0.00 0.00 +0.038 C ATOM 35 C LIG 1 2.319 2.858 -0.283 0.00 0.00 +0.010 C ATOM 36 C LIG 1 0.853 2.956 -0.553 0.00 0.00 +0.010 C ENDBRANCH 2 34 TORSDOF 5