REMARK Name = BDB056553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.639 -0.296 1.067 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.647 -0.202 -0.473 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.907 0.627 -0.782 0.00 0.00 +0.099 C ATOM 4 C LIG 1 -1.876 1.321 -2.122 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -2.968 0.928 -2.884 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -3.198 1.406 -4.150 0.00 0.00 +0.063 A ATOM 7 C LIG 1 -2.260 2.313 -4.606 0.00 0.00 +0.131 A ATOM 8 N LIG 1 -1.177 2.736 -3.903 0.00 0.00 -0.243 NA ATOM 9 CL LIG 1 -2.407 3.009 -6.168 0.00 0.00 -0.062 Cl ATOM 10 N LIG 1 -3.737 0.023 -2.172 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.585 -0.422 -2.495 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -0.998 2.226 -2.665 0.00 0.00 +0.119 A ATOM 13 C LIG 1 -3.198 -0.232 -0.915 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.676 -1.009 -0.106 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.947 1.600 0.418 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.533 0.784 1.568 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.997 1.355 2.232 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.470 -1.507 -1.230 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.376 -1.542 -2.351 0.00 0.00 +0.145 A ATOM 20 F LIG 1 1.003 -0.416 -2.727 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.585 -2.720 -3.070 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.644 -2.745 -4.427 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.059 -3.892 -2.686 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.909 -3.879 -1.581 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.112 -2.699 -0.859 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.642 -1.128 1.297 0.00 0.00 -0.281 N ATOM 27 H LIG 1 1.267 -1.919 0.781 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 0.791 -0.090 1.620 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.084 0.920 2.257 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 3.669 -2.390 1.035 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.023 -1.248 1.560 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.761 -0.306 2.277 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.128 -0.501 2.489 0.00 0.00 +0.015 A ATOM 34 C LIG 1 5.764 -1.645 1.996 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.035 -2.587 1.258 0.00 0.00 +0.060 A BRANCH 34 36 ATOM 36 C LIG 1 7.218 -1.810 2.257 0.00 0.00 +0.242 C ATOM 37 O LIG 1 7.946 -0.852 2.478 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 7.710 -3.086 2.283 0.00 0.00 -0.325 N ATOM 39 H LIG 1 7.107 -3.882 2.435 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 8.667 -3.171 2.603 0.00 0.00 +0.145 HD ENDBRANCH 34 36 BRANCH 30 42 ATOM 41 C LIG 1 3.504 -4.244 -0.460 0.00 0.00 +0.277 C ATOM 42 O LIG 1 2.857 -3.245 0.322 0.00 0.00 -0.493 OA ENDBRANCH 30 42 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 43 ATOM 43 C LIG 1 -3.302 2.306 0.637 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 -3.373 3.474 1.665 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -4.769 4.123 1.535 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -3.217 2.990 3.116 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -2.314 4.549 1.372 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 7