REMARK Name = BDB054325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.353 0.291 -1.876 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.052 0.277 -2.391 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.142 1.306 -2.104 0.00 0.00 -0.043 A ATOM 4 C LIG 1 0.564 2.368 -1.299 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.857 2.385 -0.777 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.749 1.348 -1.060 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 3.114 -0.787 -2.237 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 4.494 -0.801 -1.863 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.676 -1.438 -0.488 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 6.928 -3.951 -0.501 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.994 -2.534 -0.106 0.00 0.00 +0.126 A ATOM 12 C LIG 1 6.102 -1.483 -0.083 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.732 -0.356 0.396 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 7.964 -0.756 0.655 0.00 0.00 +0.228 A ATOM 15 O LIG 1 8.191 -2.078 0.369 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 9.088 0.006 1.191 0.00 0.00 +0.038 A ATOM 17 C LIG 1 10.345 -0.577 1.404 0.00 0.00 +0.033 A ATOM 18 C LIG 1 11.396 0.183 1.919 0.00 0.00 +0.042 A ATOM 19 CL LIG 1 12.932 -0.548 2.175 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 11.214 1.530 2.227 0.00 0.00 +0.020 A ATOM 21 C LIG 1 9.970 2.123 2.021 0.00 0.00 +0.002 A ATOM 22 C LIG 1 8.915 1.364 1.506 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 C LIG 1 -1.261 1.265 -2.658 0.00 0.00 +0.050 C BRANCH 23 24 ATOM 24 C LIG 1 -2.061 0.162 -1.981 0.00 0.00 +0.111 C ATOM 25 C LIG 1 -2.583 0.291 -0.513 0.00 0.00 +0.202 C ATOM 26 N LIG 1 -3.925 0.073 -1.072 0.00 0.00 -0.257 N ATOM 27 C LIG 1 -3.552 0.128 -2.372 0.00 0.00 +0.226 C ATOM 28 O LIG 1 -4.158 0.114 -3.418 0.00 0.00 -0.275 OA BRANCH 26 29 ATOM 29 C LIG 1 -5.164 -0.029 -0.444 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -5.252 -0.055 0.950 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -6.496 -0.159 1.590 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -7.690 -0.244 0.859 0.00 0.00 -0.042 A ATOM 33 C LIG 1 -7.582 -0.223 -0.544 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -6.340 -0.119 -1.184 0.00 0.00 +0.024 A BRANCH 32 35 ATOM 35 C LIG 1 -9.071 -0.358 1.526 0.00 0.00 -0.013 C ATOM 36 C LIG 1 -9.019 -0.370 3.071 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -9.756 -1.669 1.083 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -9.950 0.841 1.109 0.00 0.00 +0.015 C ENDBRANCH 32 35 ENDBRANCH 26 29 BRANCH 25 39 ATOM 39 C LIG 1 -2.384 1.633 0.262 0.00 0.00 +0.327 C ATOM 40 O LIG 1 -1.775 1.813 1.311 0.00 0.00 -0.249 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.989 2.706 -0.311 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 -2.823 3.440 0.317 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 25 39 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 11