REMARK Name = BDB016648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.179 0.821 -0.797 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.188 -0.159 -1.054 0.00 0.00 +0.045 A ATOM 3 C LIG 1 3.876 0.314 -0.896 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.621 1.679 -0.504 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.263 1.827 -0.425 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.480 2.868 -0.140 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.159 2.515 0.284 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.528 1.535 -0.690 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.786 1.036 -0.088 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.714 -0.451 -0.066 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -2.537 -1.052 1.049 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.473 -1.939 0.512 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -4.360 -2.647 1.294 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.295 -2.440 2.672 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.367 -1.545 3.233 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -5.377 -3.292 3.706 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.370 -1.972 -0.871 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -3.948 -2.522 -1.491 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.478 -0.837 2.417 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.198 -0.755 0.016 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -2.376 -1.114 -1.329 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.093 -0.919 -2.501 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.366 0.303 -0.947 0.00 0.00 +0.141 C ATOM 24 N LIG 1 1.769 0.599 -0.774 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.560 2.669 -0.245 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.706 -0.327 -1.063 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 5.870 2.173 -0.411 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 0.193 -2.206 -0.208 0.00 0.00 -0.000 A ATOM 29 C LIG 1 0.316 -3.061 0.895 0.00 0.00 +0.159 A ATOM 30 F LIG 1 0.110 -2.578 2.131 0.00 0.00 -0.202 F ATOM 31 C LIG 1 0.644 -4.399 0.701 0.00 0.00 +0.142 A ATOM 32 BR LIG 1 0.785 -5.552 2.201 0.00 0.00 -0.026 Br ATOM 33 N LIG 1 0.861 -4.941 -0.520 0.00 0.00 -0.245 NA ATOM 34 C LIG 1 0.759 -4.106 -1.574 0.00 0.00 +0.112 A ATOM 35 C LIG 1 0.430 -2.759 -1.472 0.00 0.00 +0.026 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 8.553 1.230 -0.725 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.619 0.475 -0.923 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 7.821 -0.802 -1.291 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.797 -0.887 -1.331 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -3.004 1.595 -0.678 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.151 3.037 -0.286 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -4.504 3.590 0.093 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.443 3.420 1.145 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5