REMARK Name = BDB005849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.560 0.465 -0.780 0.00 0.00 -0.323 N ATOM 2 C LIG 1 1.763 -0.017 -0.280 0.00 0.00 +0.095 A ATOM 3 C LIG 1 2.403 1.126 0.199 0.00 0.00 +0.094 A ATOM 4 C LIG 1 3.642 1.046 0.830 0.00 0.00 +0.061 A ATOM 5 C LIG 1 4.167 -0.224 0.937 0.00 0.00 +0.112 A ATOM 6 N LIG 1 3.579 -1.351 0.463 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 1.673 2.249 -0.060 0.00 0.00 -0.229 NA ATOM 8 C LIG 1 2.377 -1.274 -0.171 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.557 1.846 -0.638 0.00 0.00 +0.144 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 5.469 -0.428 1.594 0.00 0.00 +0.201 A ATOM 11 N LIG 1 5.973 -1.666 1.678 0.00 0.00 -0.270 N ATOM 12 H LIG 1 5.556 -2.513 1.329 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 7.148 -1.564 2.311 0.00 0.00 +0.440 A ATOM 14 O LIG 1 7.905 -2.484 2.573 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 7.361 -0.242 2.619 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 6.223 0.477 2.125 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 1.872 -2.533 -0.686 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.385 -3.531 0.169 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.929 -4.735 -0.359 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.302 -5.956 0.670 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.982 -4.918 -1.732 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.462 -3.990 -2.593 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.913 -2.834 -2.048 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.498 -0.320 -1.398 0.00 0.00 +0.127 C BRANCH 24 29 ATOM 25 C LIG 1 -5.369 -1.550 0.929 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -4.426 -1.310 -0.251 0.00 0.00 -0.014 C ATOM 27 C LIG 1 -3.491 -2.519 -0.434 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -2.229 -2.128 -1.192 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -1.384 -1.103 -0.407 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -2.260 -0.202 0.487 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -3.653 0.013 -0.095 0.00 0.00 +0.003 C ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 9 32 ATOM 32 C LIG 1 -0.517 2.772 -1.158 0.00 0.00 +0.213 C BRANCH 32 33 ATOM 33 C LIG 1 -0.770 3.984 -0.286 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -1.955 4.066 0.457 0.00 0.00 +0.132 A ATOM 35 F LIG 1 -2.859 3.078 0.381 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -2.233 5.152 1.279 0.00 0.00 +0.077 A ATOM 37 C LIG 1 -1.307 6.180 1.369 0.00 0.00 +0.126 A ATOM 38 F LIG 1 -1.562 7.231 2.158 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -0.115 6.133 0.654 0.00 0.00 +0.039 A ATOM 40 C LIG 1 0.155 5.038 -0.170 0.00 0.00 +0.012 A ENDBRANCH 32 33 BRANCH 32 41 ATOM 41 O LIG 1 -0.088 3.184 -2.457 0.00 0.00 -0.379 OA ATOM 42 H LIG 1 0.847 3.441 -2.361 0.00 0.00 +0.211 HD ENDBRANCH 32 41 ENDBRANCH 9 32 TORSDOF 7