REMARK Name = BDB056564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.091 1.088 -0.416 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.404 -0.340 -0.076 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.936 -0.168 0.060 0.00 0.00 +0.099 C ATOM 4 C LIG 1 -2.615 -1.248 0.866 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.569 -1.880 0.081 0.00 0.00 +0.131 A ATOM 6 N LIG 1 -4.357 -2.883 0.461 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 -4.160 -3.281 1.737 0.00 0.00 +0.131 A ATOM 8 C LIG 1 -3.232 -2.724 2.617 0.00 0.00 +0.040 A ATOM 9 CL LIG 1 -5.168 -4.576 2.240 0.00 0.00 -0.062 Cl ATOM 10 N LIG 1 -3.581 -1.322 -1.179 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -4.184 -1.639 -1.920 0.00 0.00 +0.156 HD ATOM 12 C LIG 1 -2.433 -1.672 2.170 0.00 0.00 +0.011 A ATOM 13 C LIG 1 -2.646 -0.307 -1.304 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -2.421 0.305 -2.335 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.000 1.226 0.707 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -0.987 2.026 0.009 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.584 2.728 0.642 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 0.102 -1.472 -0.956 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.465 -2.692 -0.361 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.350 -2.827 0.970 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.951 -3.758 -1.121 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.404 -5.237 -0.367 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.077 -3.626 -2.500 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.716 -2.427 -3.112 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.234 -1.359 -2.348 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.474 0.673 -0.112 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.331 0.040 -0.895 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.399 1.407 0.346 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.413 2.220 1.269 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.679 -0.268 -0.236 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.796 0.647 0.380 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.252 1.455 1.422 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.579 1.363 1.852 0.00 0.00 +0.017 A ATOM 34 C LIG 1 6.457 0.462 1.242 0.00 0.00 +0.062 A ATOM 35 C LIG 1 6.005 -0.354 0.196 0.00 0.00 +0.062 A BRANCH 30 37 ATOM 36 C LIG 1 4.944 -2.045 -1.809 0.00 0.00 +0.277 C ATOM 37 O LIG 1 4.128 -1.024 -1.246 0.00 0.00 -0.493 OA ENDBRANCH 30 37 BRANCH 34 38 ATOM 38 C LIG 1 7.873 0.334 1.665 0.00 0.00 +0.337 C ATOM 39 O LIG 1 8.691 -0.425 1.180 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.194 1.161 2.674 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 9.141 0.973 2.846 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 42 ATOM 42 C LIG 1 -3.337 1.943 0.995 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -4.210 2.691 -0.059 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -5.114 3.678 0.727 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.397 3.514 -1.066 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -5.159 1.746 -0.814 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 8