REMARK Name = BDB051472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.568 -0.043 -1.897 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.741 -1.055 -0.727 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.990 -0.522 0.057 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.895 -1.527 0.743 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -2.771 -1.393 2.127 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.464 -2.176 3.025 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.332 -3.128 2.495 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.495 -3.269 1.107 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.233 -4.140 3.558 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -1.893 -0.368 2.426 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -1.637 -0.061 3.354 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.778 -2.459 0.220 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.406 0.239 1.278 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.610 1.166 1.269 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.695 0.350 -0.992 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.600 1.010 -1.700 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.890 1.400 -2.596 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.801 -2.519 -1.144 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.261 -3.484 -0.273 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.288 -3.079 0.884 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.305 -4.845 -0.576 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.351 -6.008 0.510 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.893 -5.272 -1.763 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.443 -4.335 -2.637 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.403 -2.970 -2.329 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.035 1.592 -0.998 0.00 0.00 -0.313 N ATOM 27 H LIG 1 0.287 1.770 -0.326 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 0.841 0.574 -1.902 0.00 0.00 +0.231 C ATOM 29 O LIG 1 1.731 0.135 -2.626 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 2.342 2.163 -0.744 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 3.184 1.272 0.191 0.00 0.00 +0.103 C BRANCH 31 36 ATOM 32 C LIG 1 7.917 0.265 0.594 0.00 0.00 +0.105 C ATOM 33 N LIG 1 6.615 -0.283 0.219 0.00 0.00 -0.303 NA ATOM 34 C LIG 1 6.031 0.445 -0.925 0.00 0.00 +0.099 C ATOM 35 C LIG 1 5.446 1.839 -0.583 0.00 0.00 +0.100 C ATOM 36 N LIG 1 4.491 1.862 0.548 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 5.095 1.142 1.690 0.00 0.00 +0.100 C ATOM 38 C LIG 1 5.670 -0.256 1.354 0.00 0.00 +0.099 C ENDBRANCH 31 36 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 15 39 ATOM 39 C LIG 1 -3.910 1.240 -0.646 0.00 0.00 +0.026 C BRANCH 39 40 ATOM 40 C LIG 1 -3.853 2.610 0.094 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -3.789 2.454 1.622 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.716 3.522 -0.381 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -5.190 3.337 -0.213 0.00 0.00 +0.010 C ENDBRANCH 39 40 ENDBRANCH 15 39 TORSDOF 7