REMARK Name = BDB056556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.008 0.513 -1.034 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.671 -0.543 -0.127 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.162 -0.163 -0.160 0.00 0.00 +0.099 C ATOM 4 C LIG 1 -2.959 -0.675 1.015 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -4.012 -1.462 0.566 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -4.909 -2.056 1.419 0.00 0.00 +0.063 A ATOM 7 C LIG 1 -4.685 -1.806 2.760 0.00 0.00 +0.131 A ATOM 8 N LIG 1 -3.676 -1.042 3.254 0.00 0.00 -0.243 NA ATOM 9 CL LIG 1 -5.721 -2.471 3.955 0.00 0.00 -0.062 Cl ATOM 10 N LIG 1 -3.994 -1.527 -0.818 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.645 -2.037 -1.399 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.819 -0.489 2.368 0.00 0.00 +0.119 A ATOM 13 C LIG 1 -2.935 -0.798 -1.351 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.687 -0.717 -2.543 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.092 1.379 -0.235 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -0.955 1.658 -1.123 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.461 2.503 -0.809 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.318 -1.995 -0.405 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.070 -2.859 0.675 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.160 -2.379 1.925 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.275 -4.196 0.473 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.588 -5.234 1.810 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.372 -4.701 -0.821 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.122 -3.863 -1.907 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.219 -2.523 -1.701 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.309 0.012 -0.465 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.088 -0.880 -0.898 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.335 0.988 -0.429 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.454 2.120 0.036 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.387 -1.121 -0.066 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.621 0.059 0.052 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.172 1.182 0.670 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.483 1.146 1.157 0.00 0.00 +0.015 A ATOM 34 C LIG 1 6.253 -0.013 1.020 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.698 -1.150 0.416 0.00 0.00 +0.060 A BRANCH 34 36 ATOM 36 C LIG 1 7.653 -0.099 1.517 0.00 0.00 +0.242 C ATOM 37 O LIG 1 8.196 -1.179 1.714 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 8.333 1.071 1.710 0.00 0.00 -0.325 N ATOM 39 H LIG 1 8.030 1.949 1.315 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 9.316 0.978 1.934 0.00 0.00 +0.145 HD ENDBRANCH 34 36 BRANCH 30 42 ATOM 41 C LIG 1 4.409 -3.438 -0.632 0.00 0.00 +0.277 C ATOM 42 O LIG 1 3.747 -2.178 -0.673 0.00 0.00 -0.493 OA ENDBRANCH 30 42 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 43 ATOM 43 C LIG 1 -3.396 2.067 -0.694 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 -3.503 3.615 -0.564 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -3.205 4.082 0.870 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.957 4.010 -0.908 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -2.575 4.353 -1.542 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 7