REMARK Name = BDB020085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.316 -1.619 -0.161 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -2.333 -2.037 0.705 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -3.668 -1.664 0.480 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -3.963 -0.870 -0.643 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.957 -0.459 -1.530 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.635 -0.856 -1.288 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -4.732 -2.100 1.400 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -5.455 -1.211 2.224 0.00 0.00 +0.051 A ATOM 9 CL LIG 1 -5.131 0.491 2.243 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -6.458 -1.677 3.077 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -6.747 -3.034 3.117 0.00 0.00 +0.125 A ATOM 12 F LIG 1 -7.709 -3.479 3.934 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -6.052 -3.936 2.324 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -5.049 -3.472 1.471 0.00 0.00 +0.013 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.049 -1.103 -0.270 0.00 0.00 -0.304 N ATOM 16 H LIG 1 0.768 -0.217 -0.666 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.090 -1.997 0.145 0.00 0.00 +0.245 C ATOM 18 O LIG 1 0.327 -3.031 0.758 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.466 -1.323 -0.070 0.00 0.00 +0.107 C BRANCH 19 22 ATOM 20 C LIG 1 4.608 1.461 1.444 0.00 0.00 +0.124 A ATOM 21 C LIG 1 3.937 0.248 1.257 0.00 0.00 +0.051 A ATOM 22 C LIG 1 3.192 0.001 0.096 0.00 0.00 -0.020 A ATOM 23 C LIG 1 3.137 1.008 -0.882 0.00 0.00 +0.051 A ATOM 24 C LIG 1 3.799 2.227 -0.706 0.00 0.00 +0.124 A ATOM 25 C LIG 1 4.535 2.450 0.460 0.00 0.00 +0.091 A BRANCH 20 27 ATOM 26 C LIG 1 5.995 2.760 2.880 0.00 0.00 +0.277 C ATOM 27 O LIG 1 5.292 1.550 2.627 0.00 0.00 -0.495 OA ENDBRANCH 20 27 BRANCH 24 28 ATOM 28 O LIG 1 3.640 3.109 -1.741 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 4.324 4.352 -1.642 0.00 0.00 +0.277 C ENDBRANCH 24 28 ENDBRANCH 19 22 BRANCH 19 30 ATOM 30 C LIG 1 3.023 -2.079 -1.254 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.001 -3.589 -1.279 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.308 -2.863 -1.131 0.00 0.00 +0.006 C ENDBRANCH 19 30 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 33 ATOM 33 C LIG 1 -3.264 0.454 -2.697 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -3.003 1.833 -2.350 0.00 0.00 -0.295 N ATOM 35 C LIG 1 -1.767 2.429 -2.421 0.00 0.00 +0.296 A ATOM 36 N LIG 1 -0.649 1.963 -2.852 0.00 0.00 -0.250 NA ATOM 37 H LIG 1 0.037 2.719 -2.736 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -1.818 3.724 -1.926 0.00 0.00 -0.431 OA ATOM 39 C LIG 1 -3.159 3.811 -1.530 0.00 0.00 +0.217 A ATOM 40 C LIG 1 -3.865 2.711 -1.764 0.00 0.00 +0.129 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9