REMARK Name = BDB054524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.993 -1.339 -0.282 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -0.099 -1.026 0.491 0.00 0.00 +0.111 A ATOM 3 CL LIG 1 -0.804 -1.923 1.747 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -0.530 0.242 0.019 0.00 0.00 +0.110 A ATOM 5 N LIG 1 0.259 0.668 -0.980 0.00 0.00 -0.081 NA ATOM 6 O LIG 1 1.196 -0.329 -1.174 0.00 0.00 -0.353 OA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.688 1.073 0.526 0.00 0.00 +0.092 C ATOM 8 C LIG 1 -3.102 0.607 0.001 0.00 0.00 +0.102 C ATOM 9 C LIG 1 -3.628 1.624 -1.030 0.00 0.00 +0.055 C ATOM 10 C LIG 1 -3.725 3.041 -0.459 0.00 0.00 +0.084 C ATOM 11 N LIG 1 -2.676 3.366 0.514 0.00 0.00 -0.315 NA ATOM 12 H LIG 1 -2.469 4.365 0.461 0.00 0.00 +0.122 HD ATOM 13 C LIG 1 -1.463 2.588 0.270 0.00 0.00 +0.094 C BRANCH 8 14 ATOM 14 C LIG 1 -4.182 0.371 1.082 0.00 0.00 -0.013 A ATOM 15 C LIG 1 -5.279 -0.472 0.796 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -6.278 -0.700 1.741 0.00 0.00 +0.159 A ATOM 17 F LIG 1 -7.298 -1.514 1.435 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -6.221 -0.087 2.982 0.00 0.00 +0.158 A ATOM 19 F LIG 1 -7.181 -0.304 3.891 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -5.171 0.767 3.287 0.00 0.00 +0.041 A ATOM 21 C LIG 1 -4.163 1.000 2.342 0.00 0.00 +0.009 A ENDBRANCH 8 14 BRANCH 8 22 ATOM 22 O LIG 1 -2.968 -0.646 -0.704 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 -2.913 -1.355 -0.037 0.00 0.00 +0.211 HD ENDBRANCH 8 22 ENDBRANCH 4 7 BRANCH 1 25 ATOM 24 C LIG 1 3.317 -2.308 -0.331 0.00 0.00 -0.035 A ATOM 25 C LIG 1 1.913 -2.464 -0.369 0.00 0.00 +0.025 A ATOM 26 C LIG 1 1.377 -3.759 -0.485 0.00 0.00 +0.012 A ATOM 27 C LIG 1 2.205 -4.879 -0.568 0.00 0.00 +0.001 A ATOM 28 C LIG 1 3.585 -4.723 -0.536 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.137 -3.449 -0.419 0.00 0.00 +0.004 A BRANCH 24 30 ATOM 30 C LIG 1 3.998 -0.961 -0.202 0.00 0.00 +0.054 C BRANCH 30 31 ATOM 31 C LIG 1 4.443 -0.414 -1.562 0.00 0.00 +0.109 C BRANCH 31 34 ATOM 32 C LIG 1 6.574 2.651 -0.938 0.00 0.00 +0.109 C ATOM 33 C LIG 1 6.236 1.187 -0.996 0.00 0.00 +0.210 C ATOM 34 N LIG 1 4.968 0.934 -1.465 0.00 0.00 -0.315 N ATOM 35 H LIG 1 4.345 1.707 -1.665 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 7.016 0.313 -0.634 0.00 0.00 -0.276 OA ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 1 25 TORSDOF 7