REMARK Name = BDB023563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.534 -0.559 1.247 0.00 0.00 -0.008 A ATOM 2 C LIG 1 1.623 0.519 1.288 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.472 0.452 0.521 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.594 1.445 0.368 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.548 0.895 -0.467 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.122 -0.392 -1.016 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.583 2.549 0.877 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.171 -0.634 -0.290 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.052 -1.688 -0.354 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.796 -2.746 -1.132 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.224 -1.659 0.407 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.869 -0.302 -2.538 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.351 -1.294 -3.414 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.110 -1.224 -4.789 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.376 -0.164 -5.311 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.079 -0.079 -7.003 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.121 0.826 -4.470 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.120 0.757 -3.095 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.823 -0.500 2.068 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.394 -1.862 2.484 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 6.605 3.162 -0.009 0.00 0.00 +0.172 C ATOM 22 N LIG 1 5.991 1.895 0.305 0.00 0.00 -0.274 N ATOM 23 N LIG 1 6.291 0.812 -0.430 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.546 -0.153 0.109 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.773 0.294 1.211 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.100 1.637 1.304 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 3.536 0.191 3.292 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 4.395 0.382 3.704 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -2.113 -1.389 -0.763 0.00 0.00 -0.342 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.565 -1.606 0.565 0.00 0.00 +0.149 C ATOM 31 C LIG 1 -1.708 -2.546 1.405 0.00 0.00 +0.191 C ATOM 32 O LIG 1 -2.584 -3.200 2.338 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 -3.934 -2.955 1.922 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -3.857 -2.397 0.521 0.00 0.00 +0.062 C ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 35 ATOM 35 C LIG 1 -2.692 1.635 -0.981 0.00 0.00 +0.166 C BRANCH 35 36 ATOM 36 C LIG 1 -3.836 1.754 0.006 0.00 0.00 +0.059 A ATOM 37 N LIG 1 -4.895 0.920 -0.165 0.00 0.00 -0.257 NA ATOM 38 C LIG 1 -5.924 1.028 0.713 0.00 0.00 +0.131 A ATOM 39 C LIG 1 -5.948 1.924 1.768 0.00 0.00 +0.059 A ATOM 40 CL LIG 1 -7.285 1.990 2.841 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -4.860 2.768 1.937 0.00 0.00 +0.023 A ATOM 42 C LIG 1 -3.791 2.686 1.044 0.00 0.00 +0.026 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 8