REMARK Name = BDB005520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.348 -0.906 0.436 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -1.654 0.064 -0.306 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.338 -0.261 -0.175 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.000 0.185 -0.621 0.00 0.00 +0.162 C ATOM 5 N LIG 1 1.838 -0.919 -0.048 0.00 0.00 -0.235 N ATOM 6 C LIG 1 1.072 -1.855 0.711 0.00 0.00 +0.273 C ATOM 7 O LIG 1 1.425 -2.866 1.293 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.287 -1.389 0.583 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.515 -1.785 0.984 0.00 0.00 -0.222 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.692 -1.284 -0.519 0.00 0.00 +0.147 A ATOM 11 C LIG 1 -3.771 -0.884 0.539 0.00 0.00 +0.066 A ATOM 12 C LIG 1 -4.275 -0.522 1.732 0.00 0.00 +0.085 A ATOM 13 C LIG 1 -5.742 -0.460 1.963 0.00 0.00 +0.252 A ATOM 14 O LIG 1 -6.157 -0.097 3.060 0.00 0.00 -0.268 OA ATOM 15 N LIG 1 -6.548 -0.808 0.881 0.00 0.00 -0.315 N ATOM 16 C LIG 1 -7.994 -0.766 1.026 0.00 0.00 +0.152 C ATOM 17 C LIG 1 -6.016 -1.208 -0.331 0.00 0.00 +0.135 A BRANCH 10 19 ATOM 18 C LIG 1 -3.901 -3.050 -1.779 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -4.146 -1.642 -1.735 0.00 0.00 -0.493 OA ENDBRANCH 10 19 ENDBRANCH 1 11 BRANCH 5 20 ATOM 20 C LIG 1 3.233 -1.041 -0.094 0.00 0.00 +0.163 A ATOM 21 N LIG 1 4.063 -0.577 -1.100 0.00 0.00 -0.250 N ATOM 22 C LIG 1 3.708 -0.117 -2.421 0.00 0.00 +0.174 C ATOM 23 N LIG 1 5.383 -0.752 -0.852 0.00 0.00 -0.172 NA ATOM 24 C LIG 1 5.399 -1.393 0.317 0.00 0.00 +0.103 A ATOM 25 C LIG 1 4.111 -1.611 0.806 0.00 0.00 +0.186 A ATOM 26 F LIG 1 3.813 -2.170 1.982 0.00 0.00 -0.200 F BRANCH 24 27 ATOM 27 C LIG 1 6.699 -1.835 1.035 0.00 0.00 +0.043 C ATOM 28 C LIG 1 7.137 -1.097 2.275 0.00 0.00 +0.010 C ATOM 29 C LIG 1 7.912 -0.940 1.000 0.00 0.00 +0.010 C ENDBRANCH 24 27 ENDBRANCH 5 20 BRANCH 4 30 ATOM 30 C LIG 1 1.404 1.546 -0.078 0.00 0.00 -0.021 A ATOM 31 C LIG 1 1.525 1.780 1.305 0.00 0.00 +0.007 A ATOM 32 C LIG 1 1.897 3.037 1.790 0.00 0.00 +0.020 A ATOM 33 C LIG 1 2.151 4.075 0.900 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 2.604 5.624 1.494 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 2.037 3.867 -0.472 0.00 0.00 +0.020 A ATOM 36 C LIG 1 1.664 2.611 -0.958 0.00 0.00 +0.007 A ENDBRANCH 4 30 BRANCH 2 37 ATOM 37 C LIG 1 -2.245 1.179 -1.042 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -1.703 1.316 -2.465 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -2.156 2.488 -0.262 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6