REMARK Name = BDB023564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.251 1.126 0.397 0.00 0.00 -0.256 N ATOM 2 C LIG 1 -1.314 -0.256 -0.080 0.00 0.00 +0.195 C ATOM 3 C LIG 1 0.139 -0.570 -0.320 0.00 0.00 +0.054 A ATOM 4 C LIG 1 0.925 0.530 0.002 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.307 0.516 -0.077 0.00 0.00 +0.020 A ATOM 6 C LIG 1 2.950 -0.665 -0.512 0.00 0.00 -0.008 A ATOM 7 C LIG 1 2.140 -1.766 -0.885 0.00 0.00 +0.045 A ATOM 8 C LIG 1 0.746 -1.712 -0.786 0.00 0.00 +0.132 A ATOM 9 F LIG 1 0.023 -2.778 -1.150 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.038 1.614 0.441 0.00 0.00 +0.250 C ATOM 11 O LIG 1 0.412 2.723 0.770 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -2.126 -0.371 -1.383 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.775 0.377 -2.528 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.522 0.289 -3.706 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.629 -0.550 -3.762 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.553 -0.651 -5.210 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.993 -1.308 -2.653 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.247 -1.219 -1.474 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 4.480 -0.748 -0.491 0.00 0.00 +0.116 C ATOM 20 C LIG 1 5.100 -1.820 -1.394 0.00 0.00 +0.052 C BRANCH 19 21 ATOM 21 C LIG 1 4.804 -0.977 0.961 0.00 0.00 +0.025 A ATOM 22 C LIG 1 5.384 -0.106 1.867 0.00 0.00 +0.114 A ATOM 23 N LIG 1 5.417 -0.750 3.067 0.00 0.00 -0.274 N ATOM 24 C LIG 1 5.928 -0.235 4.313 0.00 0.00 +0.172 C ATOM 25 N LIG 1 4.885 -1.986 3.025 0.00 0.00 -0.180 NA ATOM 26 C LIG 1 4.557 -2.138 1.739 0.00 0.00 +0.141 A ENDBRANCH 19 21 BRANCH 19 27 ATOM 27 O LIG 1 5.016 0.501 -0.951 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 4.499 0.759 -1.732 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 6 19 BRANCH 1 29 ATOM 29 C LIG 1 -2.421 1.880 0.819 0.00 0.00 +0.166 C BRANCH 29 33 ATOM 30 C LIG 1 -4.390 3.884 -2.406 0.00 0.00 +0.138 A ATOM 31 C LIG 1 -4.944 2.821 -1.702 0.00 0.00 +0.156 A ATOM 32 N LIG 1 -4.346 2.188 -0.664 0.00 0.00 -0.255 NA ATOM 33 C LIG 1 -3.113 2.619 -0.304 0.00 0.00 +0.059 A ATOM 34 C LIG 1 -2.486 3.687 -0.945 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -3.133 4.323 -2.006 0.00 0.00 +0.049 A BRANCH 30 37 ATOM 36 C LIG 1 -4.579 5.464 -4.165 0.00 0.00 +0.277 C ATOM 37 O LIG 1 -5.144 4.391 -3.422 0.00 0.00 -0.494 OA ENDBRANCH 30 37 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 2 38 ATOM 38 O LIG 1 -1.897 -1.083 0.933 0.00 0.00 -0.347 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.293 -1.085 2.227 0.00 0.00 +0.172 C BRANCH 39 40 ATOM 40 C LIG 1 -0.759 -2.459 2.594 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -0.975 -3.657 1.681 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -1.785 -3.529 2.933 0.00 0.00 +0.012 C BRANCH 40 43 ATOM 43 C LIG 1 0.500 -2.421 3.428 0.00 0.00 +0.165 C BRANCH 43 44 ATOM 44 O LIG 1 1.538 -1.841 2.656 0.00 0.00 -0.394 OA ATOM 45 H LIG 1 2.364 -1.914 3.174 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 12