REMARK Name = BDB023547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.637 0.399 -0.200 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.938 0.596 1.003 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.583 0.294 1.044 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.346 0.473 2.157 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.594 0.132 1.690 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.578 -0.421 0.330 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.014 0.846 3.266 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.128 -0.200 -0.042 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.541 -0.363 -1.236 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.097 -0.792 -2.330 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.908 -0.077 -1.319 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.596 0.295 -0.573 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.865 -0.260 -0.832 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.808 0.414 -1.614 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.504 1.666 -2.140 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.671 2.503 -3.085 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.267 2.249 -1.888 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.325 1.573 -1.106 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.141 0.706 -0.322 0.00 0.00 +0.101 C ATOM 20 C LIG 1 4.345 1.812 -1.363 0.00 0.00 +0.048 C BRANCH 19 21 ATOM 21 O LIG 1 4.599 1.249 0.925 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 4.763 0.502 1.526 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 4.929 -0.619 -0.648 0.00 0.00 +0.123 C BRANCH 23 25 ATOM 24 C LIG 1 7.173 0.068 0.128 0.00 0.00 +0.104 C ATOM 25 N LIG 1 6.387 -0.641 -0.874 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 6.781 -0.266 -2.226 0.00 0.00 +0.104 C ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 27 ATOM 27 O LIG 1 -1.890 -1.809 0.535 0.00 0.00 -0.342 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.644 -2.729 -0.530 0.00 0.00 +0.149 C ATOM 29 C LIG 1 -2.691 -3.844 -0.480 0.00 0.00 +0.191 C ATOM 30 O LIG 1 -2.194 -4.880 0.385 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 -0.849 -4.549 0.743 0.00 0.00 +0.162 C ATOM 32 C LIG 1 -0.378 -3.514 -0.257 0.00 0.00 +0.062 C ENDBRANCH 27 28 ENDBRANCH 6 27 BRANCH 5 33 ATOM 33 C LIG 1 -2.782 0.190 2.525 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -3.658 1.401 2.261 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -3.053 2.591 2.006 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -3.849 3.661 1.766 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -5.232 3.607 1.771 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -6.173 5.003 1.442 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -5.842 2.392 2.053 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -5.048 1.274 2.309 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9