REMARK Name = BDB051470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.046 1.031 -0.266 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.872 -0.317 0.482 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.917 -1.334 0.028 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.624 -1.797 1.138 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.635 -2.731 1.050 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.951 -3.203 -0.223 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.274 -2.734 -1.361 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.202 -4.372 -0.407 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.170 -1.173 2.284 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.511 -1.331 3.221 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.252 -1.786 -1.240 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.145 -0.278 2.011 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.562 0.376 2.859 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.396 -0.680 0.219 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.109 -0.086 -1.171 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.232 0.839 -1.493 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.815 1.724 -1.800 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.002 -2.137 0.430 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.523 -2.532 1.673 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.690 -1.609 2.632 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.887 -3.856 1.925 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.530 -4.314 3.455 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.734 -4.819 0.933 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.215 -4.452 -0.307 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.149 -3.124 -0.556 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.233 0.681 -1.206 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.350 -0.101 -0.992 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.227 -1.023 -0.593 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.294 1.886 -1.443 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.660 0.508 -0.868 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.766 -0.530 -0.987 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 6.171 0.082 -0.977 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 7.108 -0.996 -1.108 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 7.143 -1.417 -0.226 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 6.515 0.858 0.301 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 6.369 -0.008 1.427 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 6.616 0.510 2.215 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -1.641 2.315 0.503 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -1.709 4.009 -1.464 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -2.156 3.691 -0.032 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -1.593 4.790 0.896 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.694 3.755 0.032 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10