REMARK Name = BDB016614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.522 -1.622 -0.599 0.00 0.00 +0.136 A ATOM 2 C LIG 1 5.091 -2.749 0.196 0.00 0.00 +0.101 A ATOM 3 C LIG 1 3.807 -2.855 0.790 0.00 0.00 +0.034 A ATOM 4 C LIG 1 3.031 -1.739 0.507 0.00 0.00 +0.064 A ATOM 5 C LIG 1 3.412 -0.590 -0.272 0.00 0.00 +0.100 A ATOM 6 N LIG 1 2.392 0.285 -0.304 0.00 0.00 -0.168 NA ATOM 7 N LIG 1 1.413 -0.309 0.409 0.00 0.00 -0.227 N ATOM 8 C LIG 1 0.178 0.387 0.692 0.00 0.00 +0.141 C ATOM 9 C LIG 1 -0.712 0.658 -0.531 0.00 0.00 +0.082 C ATOM 10 C LIG 1 -2.083 0.898 0.146 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -3.268 0.822 -0.789 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.934 2.050 -0.799 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.051 2.284 -1.571 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -5.508 1.228 -2.360 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.858 -0.018 -2.360 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.901 1.454 -3.348 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.317 2.942 0.068 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -3.620 3.887 0.252 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -3.726 -0.230 -1.565 0.00 0.00 +0.009 A ATOM 20 N LIG 1 -2.140 -0.132 1.222 0.00 0.00 -0.276 NA ATOM 21 C LIG 1 -2.221 2.364 0.698 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -1.522 2.909 1.539 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.745 -0.420 1.633 0.00 0.00 +0.121 C ATOM 24 C LIG 1 -0.471 -1.933 1.500 0.00 0.00 +0.251 C ATOM 25 O LIG 1 0.913 -2.252 1.678 0.00 0.00 -0.474 OA ATOM 26 C LIG 1 1.743 -1.536 0.920 0.00 0.00 +0.222 A ATOM 27 C LIG 1 4.689 -0.502 -0.850 0.00 0.00 +0.076 A ENDROOT BRANCH 9 28 ATOM 28 C LIG 1 -0.270 1.729 -1.516 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.549 1.554 -2.882 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.183 0.438 -3.280 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.186 2.512 -3.830 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.551 2.279 -5.497 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 0.472 3.671 -3.429 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.764 3.863 -2.080 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.397 2.902 -1.132 0.00 0.00 +0.007 A ENDBRANCH 9 28 BRANCH 1 37 ATOM 36 C LIG 1 7.166 -0.827 -2.142 0.00 0.00 +0.277 C ATOM 37 O LIG 1 6.824 -1.671 -1.050 0.00 0.00 -0.494 OA ENDBRANCH 1 37 BRANCH 2 38 ATOM 38 C LIG 1 6.013 -3.900 0.382 0.00 0.00 +0.340 C ATOM 39 O LIG 1 6.760 -4.396 -0.437 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 5.934 -4.386 1.637 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 6.594 -5.111 1.640 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 2 38 BRANCH 20 42 ATOM 42 C LIG 1 -3.042 0.177 2.334 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -3.338 -1.067 3.119 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.612 -1.379 4.405 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -4.052 -0.953 4.444 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 20 42 TORSDOF 6